Gaussian 09 GINC-KIMIK2034 CBGUSER 000238404 EM64L-G09RevD.01 11-Jan-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 234.96321279999995 0 1 AuxInfo=1/0/N:13,10,9,8,11,12,1,2,3,4,5,6,7/E:(5,6)(7,8)(9,10,11,12)/rA:21ClClFFFFOCCCCCCHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s4s8;s2s5s6s8;s10;s9;s9;s10;s10;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2784.inp" -scrdir="/scratch/" chk=000238404.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 000238404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 19 19 19 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 3 3 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 11 12 11 11 12 12 8 21 9 11 12 10 14 15 13 16 17 18 19 20 1.7793 1.7883 1.3518 1.3465 1.3474 1.3459 1.4061 0.991 1.5394 1.5692 1.5763 1.5352 1.1093 1.1158 1.5265 1.1106 1.1079 1.0972 1.0962 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 7 9 9 11 8 8 8 10 10 14 9 9 9 13 13 16 1 1 1 3 3 4 2 2 2 5 5 6 10 10 10 18 18 19 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 21 9 11 12 11 12 12 10 14 15 14 15 15 13 16 17 16 17 17 3 4 8 4 8 8 5 6 8 6 8 8 18 19 20 19 20 20 113.9973 105.057 109.7287 109.2603 113.4149 110.5946 108.6891 114.3062 110.4983 107.7679 109.862 107.8512 106.1789 110.8748 109.621 110.5955 109.6699 109.1679 106.8228 109.4953 110.7791 110.7834 101.2934 112.7307 111.4096 110.0107 108.8523 110.4352 102.3389 112.1084 112.7946 110.831 111.963 111.9263 107.2102 107.083 107.5678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 7 7 7 11 11 11 12 12 12 7 7 7 9 9 9 12 12 12 7 7 7 9 9 9 11 11 11 8 8 8 14 14 14 15 15 15 9 9 9 16 16 16 17 17 17 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 11 12 10 14 15 10 14 15 10 14 15 1 3 4 1 3 4 1 3 4 2 5 6 2 5 6 2 5 6 13 16 17 13 16 17 13 16 17 18 19 20 18 19 20 18 19 20 177.3074 55.0551 -64.0167 -66.3517 169.1174 53.512 53.4786 -71.0522 173.3423 175.8736 51.3427 -64.2627 164.2698 -72.636 40.4632 47.1378 170.232 -76.6689 -76.3077 46.7865 159.8856 47.0916 170.1517 -74.9562 162.2593 -74.6806 40.2115 -72.6231 50.437 165.3291 167.7366 46.5112 -71.0179 -67.3947 171.3798 53.8508 47.9196 -73.3059 169.1651 178.546 58.8904 -61.9842 -60.2574 -179.9129 59.2125 56.4633 -63.1922 175.9332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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 21 21 21 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= 5253 NPrTT= 25946 LenC2= 4803 LenP2D= 15681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.72D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00386 0.00406 0.00490 0.00590 0.00770 0.03499 0.03762 0.04495 0.04831 0.04893 0.05495 0.05569 0.06947 0.07388 0.07930 0.08359 0.08694 0.08856 0.08997 0.09642 0.11902 0.12498 0.15911 0.15995 0.16013 0.16396 0.17541 0.19809 0.21030 0.21795 0.22354 0.23847 0.25018 0.25164 0.25557 0.26096 0.27379 0.28066 0.29347 0.29800 0.30332 0.31509 0.32503 0.32667 0.32696 0.32914 0.34010 0.34083 0.34608 0.36480 0.44578 0.48101 0.49411 0.53628 0.55458 0.55939 RFO step: Lambda=-2.31213911D-07. 1 2 0.00070592 0.00000037 0.00000029 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.51099 3.54412 2.68844 2.66501 2.66445 2.66623 2.73652 1.88131 2.93277 2.98199 2.98690 2.92216 2.08928 2.08573 2.91803 2.08655 2.08795 2.08742 2.09084 2.09021 1.93339 1.85134 1.89918 1.90859 1.96451 1.90689 1.93113 2.01036 1.90650 1.84296 1.92509 1.89532 1.87763 1.92396 1.90644 1.93468 1.92217 1.90599 1.86993 1.87875 1.87468 2.01560 1.83694 1.93301 1.91550 1.88796 1.85047 1.98389 1.85644 1.95737 1.92039 1.93272 1.94379 1.94203 1.87969 1.88106 1.88189 -3.06135 1.10426 -1.00693 -1.09647 3.00927 0.99453 0.97855 -1.19889 3.06956 3.13116 0.95372 -1.06101 2.84484 -1.29745 0.72327 0.79799 2.93888 -1.32358 -1.34105 0.79985 2.82057 0.73252 2.88098 -1.33961 2.75176 -1.38296 0.67963 -1.35914 0.78932 2.85191 2.98200 0.86775 -1.18875 -1.13347 3.03546 0.97896 0.92008 -1.19417 3.03251 3.13304 1.04186 -1.05839 -1.04530 -3.13649 1.04645 1.00356 -1.08763 3.09531 0.00015 0.00012 -0.00010 -0.00007 -0.00004 0.00000 -0.00017 0.00000 -0.00006 0.00006 0.00003 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00022 0.00001 -0.00004 0.00005 0.00003 -0.00005 0.00001 0.00002 0.00033 0.00023 -0.00003 -0.00002 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00016 0.00044 -0.00004 -0.00023 -0.00004 -0.00009 -0.00003 0.00005 -0.00005 0.00011 -0.00012 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00001 0.00004 0.00003 0.00004 -0.00010 -0.00002 0.00024 0.00006 -0.00020 0.00007 0.00003 -0.00010 0.00020 0.00001 -0.00020 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00003 -0.00017 -0.00035 -0.00015 -0.00017 -0.00001 -0.00004 0.00004 0.00020 0.00016 -0.00009 0.00007 0.00003 0.00029 0.00038 0.00058 -0.00021 -0.00011 0.00009 -0.00004 0.00005 0.00026 0.00011 0.00014 0.00027 0.00046 0.00048 0.00062 0.00033 0.00035 0.00049 -0.00024 -0.00024 -0.00024 -0.00037 -0.00036 -0.00036 -0.00043 -0.00042 -0.00042 -0.00020 -0.00021 -0.00020 -0.00022 -0.00022 -0.00022 -0.00016 -0.00017 -0.00016 0.00052 0.00046 -0.00026 -0.00021 -0.00016 -0.00007 -0.00044 -0.00002 -0.00034 0.00018 0.00014 0.00008 0.00001 0.00004 -0.00005 0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00010 0.00011 -0.00002 0.00022 -0.00004 -0.00011 -0.00014 0.00006 -0.00019 0.00020 0.00009 -0.00011 -0.00006 0.00002 0.00010 -0.00005 -0.00005 -0.00001 -0.00002 -0.00021 0.00011 -0.00017 0.00014 -0.00001 0.00016 -0.00012 -0.00008 -0.00001 0.00012 0.00004 0.00004 0.00006 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00078 0.00077 0.00082 0.00018 0.00017 0.00022 0.00020 0.00019 0.00024 -0.00008 -0.00009 -0.00004 0.00010 -0.00032 -0.00005 0.00001 -0.00041 -0.00015 0.00027 -0.00015 0.00011 0.00002 -0.00012 0.00009 0.00021 0.00007 0.00028 -0.00001 -0.00015 0.00006 -0.00097 -0.00099 -0.00100 -0.00111 -0.00113 -0.00113 -0.00119 -0.00121 -0.00121 -0.00051 -0.00051 -0.00047 -0.00040 -0.00040 -0.00036 -0.00046 -0.00046 -0.00042 0.00078 0.00068 -0.00025 -0.00025 -0.00011 -0.00003 -0.00049 -0.00001 -0.00031 0.00051 0.00037 0.00005 -0.00001 0.00009 -0.00005 0.00002 -0.00004 -0.00003 -0.00004 -0.00004 0.00006 0.00054 -0.00007 -0.00001 -0.00007 -0.00019 -0.00017 0.00011 -0.00024 0.00031 -0.00003 -0.00009 -0.00006 0.00001 0.00009 -0.00009 -0.00004 0.00003 0.00000 -0.00017 0.00002 -0.00018 0.00038 0.00006 -0.00004 -0.00005 -0.00004 -0.00010 0.00033 0.00005 -0.00016 0.00003 0.00003 -0.00001 -0.00003 0.00002 -0.00005 0.00061 0.00042 0.00067 0.00001 0.00016 0.00018 0.00023 0.00038 0.00040 -0.00017 -0.00003 -0.00001 0.00039 0.00006 0.00053 -0.00020 -0.00052 -0.00006 0.00023 -0.00010 0.00037 0.00012 0.00001 0.00036 0.00066 0.00055 0.00089 0.00032 0.00021 0.00055 -0.00122 -0.00123 -0.00124 -0.00147 -0.00149 -0.00150 -0.00161 -0.00163 -0.00164 -0.00071 -0.00072 -0.00067 -0.00062 -0.00063 -0.00058 -0.00062 -0.00063 -0.00058 3.51177 3.54480 2.68819 2.66476 2.66434 2.66619 2.73603 1.88130 2.93246 2.98249 2.98727 2.92221 2.08927 2.08582 2.91797 2.08657 2.08791 2.08739 2.09080 2.09017 1.93345 1.85188 1.89911 1.90858 1.96443 1.90670 1.93096 2.01047 1.90627 1.84327 1.92506 1.89523 1.87757 1.92396 1.90654 1.93459 1.92213 1.90602 1.86993 1.87858 1.87470 2.01542 1.83732 1.93307 1.91546 1.88791 1.85043 1.98379 1.85677 1.95742 1.92023 1.93276 1.94382 1.94202 1.87966 1.88108 1.88184 -3.06074 1.10468 -1.00625 -1.09646 3.00943 0.99471 0.97879 -1.19851 3.06996 3.13099 0.95369 -1.06102 2.84523 -1.29739 0.72380 0.79779 2.93836 -1.32364 -1.34082 0.79975 2.82094 0.73264 2.88099 -1.33926 2.75242 -1.38241 0.68052 -1.35882 0.78953 2.85246 2.98078 0.86651 -1.18999 -1.13495 3.03397 0.97746 0.91846 -1.19581 3.03087 3.13233 1.04114 -1.05906 -1.04592 -3.13711 1.04587 1.00294 -1.08826 3.09473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000032 0.003212 0.000706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.085700e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 11 12 11 11 12 12 8 21 9 11 12 10 14 15 13 16 17 18 19 20 1.8579 1.8755 1.4227 1.4103 1.41 1.4109 1.4481 0.9955 1.552 1.578 1.5806 1.5463 1.1056 1.1037 1.5442 1.1042 1.1049 1.1046 1.1064 1.1061 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 7 7 7 9 9 11 8 8 8 10 10 14 9 9 9 13 13 16 1 1 1 3 3 4 2 2 2 5 5 6 10 10 10 18 18 19 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 21 9 11 12 11 12 12 10 14 15 14 15 15 13 16 17 16 17 17 3 4 8 4 8 8 5 6 8 6 8 8 18 19 20 19 20 20 110.7753 106.074 108.8147 109.354 112.5581 109.2568 110.6454 115.185 109.2346 105.594 110.2997 108.594 107.58 110.2347 109.2312 110.8492 110.1321 109.2051 107.139 107.6447 107.4115 115.4855 105.249 110.7536 109.7502 108.1723 106.0243 113.6685 106.3661 112.1492 110.0303 110.7369 111.3709 111.2699 107.6983 107.777 107.8246 -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 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 21 21 21 7 7 7 11 11 11 12 12 12 7 7 7 9 9 9 12 12 12 7 7 7 9 9 9 11 11 11 8 8 8 14 14 14 15 15 15 9 9 9 16 16 16 17 17 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 9 11 12 10 14 15 10 14 15 10 14 15 1 3 4 1 3 4 1 3 4 2 5 6 2 5 6 2 5 6 13 16 17 13 16 17 13 16 17 18 19 20 18 19 20 18 19 -175.4022 63.2697 -57.6926 -62.8233 172.4184 56.9826 56.0669 -68.6915 175.8728 179.4024 54.6441 -60.7917 162.9973 -74.3386 41.4402 45.7215 168.3856 -75.8357 -76.8363 45.8278 161.6066 41.9703 165.068 -76.7541 157.6643 -79.238 38.9399 -77.873 45.2247 163.4026 170.8559 49.7183 -68.1106 -64.9432 173.9192 56.0903 52.7165 -68.4211 173.75 179.5101 59.6941 -60.6413 -59.8914 -179.7074 59.9571 57.4995 -62.3165 -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 0 234.96321279999995 AuxInfo=1/0/N:13,10,9,8,11,12,1,2,3,4,5,6,7/E:(5,6)(7,8)(9,10,11,12)/rA:21ClClFFFFOCCCCCCHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s4s8;s2s5s6s8;s10;s9;s9;s10;s10;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.436120 0.000000 2.568788 2.794078 0.000000 2.584355 4.281055 2.086443 0.000000 2.875073 2.581166 3.068211 4.176066 0.000000 4.385717 2.562226 4.155967 4.822664 2.098113 0.000000 3.989319 2.939512 2.984383 2.688219 3.615793 3.001388 0.000000 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0.000000 4.606974 2.639873 4.251410 4.891655 2.258262 0.000000 4.144820 3.040186 3.026933 2.696521 3.706624 3.043784 0.000000 2.909471 2.897541 2.470840 2.446002 2.483297 2.452883 1.448104 0.000000 3.216856 4.224779 3.837725 3.147522 3.165911 2.741672 2.397935 1.551957 0.000000 3.635300 5.476028 4.493956 2.972512 4.564907 4.241907 2.988767 2.615764 1.546340 0.000000 1.857933 3.523735 1.422661 1.410260 2.879364 3.815101 2.461916 1.578000 2.603386 3.119497 0.000000 3.533175 1.875469 2.860382 3.807496 1.409969 1.410906 2.472325 1.580601 2.554389 3.977497 2.597538 0.000000 4.785312 6.703599 5.983692 4.480379 5.576833 4.991361 4.301374 3.949894 2.535210 1.544153 4.592809 5.079307 0.000000 2.869795 4.575814 4.115700 3.685723 2.832841 2.882773 3.357786 2.182071 1.105597 2.190835 2.909615 2.730353 2.823656 0.000000 4.263704 4.287330 4.594984 4.052989 3.559145 2.358331 2.552459 2.132535 1.103720 2.167436 3.516583 2.724917 2.696955 1.782604 0.000000 4.273834 5.469712 4.551351 2.853460 5.094964 4.553429 2.597447 2.788048 2.176025 1.104153 3.321480 4.259077 2.185685 3.093959 2.548622 0.000000 3.027154 5.831773 4.266448 2.532444 4.710300 4.890073 3.517692 2.952512 2.197300 1.104893 2.867904 4.362091 2.174319 2.518681 3.091763 1.777350 0.000000 5.392044 7.603535 6.625924 4.846862 6.554737 6.045541 4.997371 4.789099 3.503047 2.193737 5.231904 6.049974 1.104615 3.826134 3.727932 2.535370 2.506337 0.000000 4.655750 6.995197 6.260509 4.958032 5.463498 5.097655 4.948928 4.298627 2.796274 2.203120 4.861339 5.227800 1.106423 2.633676 3.032101 3.112759 2.547773 1.785340 0.000000 5.565385 6.724016 6.475594 5.133490 5.831329 4.810227 4.356496 4.208539 2.802261 2.201595 5.157471 5.172453 1.106089 3.216316 2.503746 2.544574 3.103321 1.785965 1.787968 0.000000 4.491242 2.555907 2.744672 2.941311 3.871934 3.398786 0.995548 2.027522 3.291610 3.924252 2.680217 2.648093 5.284235 4.150907 3.458062 3.489644 4.326511 5.950076 5.915588 5.347922 0.000000 0.7320219 0.5008003 0.4123551 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= 159 159 159 159 159 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 25946 LenC2= 4772 LenP2D= 15542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.94D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1626.87999989137 -1626.81480169337 0.065198198003 -1627.18077063293 -0.365968939564 -1627.18707062362 -0.006299990687 -1627.19957303216 -0.012502408541 -1627.19979363634 -0.000220604173 -1627.19984662487 -0.000052988531 -1627.19984828180 -0.000001656929 -1627.20005453291 -0.000206251112 -1627.20005478053 -0.000000247618 -1627.20005476991 0.000000010612 -1627.20005485648 -0.000000086562 -1627.20005485865 -0.000000002174 -1627.20005485872 -0.000000000066 -1627.20005485871 0.000000000005 -1627.20005486 15 1.622693302259e+03 -6.323328162549e+03 1.839776553308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.72764350e-01 -1.33542725e-01 2.02050509e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 9 9 9 9 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.008140179 0.015179964 -0.034724595 -0.034119862 0.000451544 0.020860916 -0.059003668 0.014607814 0.004659460 0.048632234 0.023725478 0.027780728 -0.014940677 0.025441676 -0.053209756 0.013088700 -0.056264941 0.014209554 0.005756838 -0.003674878 0.029295112 -0.003236170 -0.004407170 -0.010161722 0.002836015 -0.010511818 -0.007416079 0.000108776 0.008310933 0.006232482 0.010038955 -0.036755211 -0.009823578 0.023041564 0.021790658 0.016475505 0.005108794 -0.000364761 -0.000153737 -0.000879611 0.000994898 0.002288645 -0.004384895 0.006769591 0.000034570 -0.000573297 -0.000973935 -0.003536711 -0.000090211 -0.000995915 0.000920099 0.004268479 0.002755204 0.001120434 -0.000454329 -0.001304296 -0.006710458 -0.001219214 -0.005329404 0.003276807 -0.002118600 0.000554569 -0.001417674 0.059003668 0.018746155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1627.22702165402 -1627.22705951783 -0.000037863813 -1627.22705862637 0.000000891458 -1627.22706012187 -0.000001495498 -1627.22706013941 -0.000000017542 -1627.22706014233 -0.000000002914 -1627.22706014252 -0.000000000194 -1627.22706014253 -0.000000000003 -1627.22706014 8 1.621573207701e+03 -6.252193091070e+03 1.805018052185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.745360 -100.741467 -24.331745 -24.329181 -24.325445 -24.324798 -18.816812 -10.154901 -10.149710 -10.048418 -9.931005 -9.906938 -9.893213 -9.224292 -9.220501 -7.050547 -7.047022 -7.036407 -7.035634 -7.032157 -7.031969 -1.195028 -1.188283 -1.138360 -1.131400 -0.996787 -0.823372 -0.816054 -0.765080 -0.711597 -0.651956 -0.640734 -0.584944 -0.553910 -0.550868 -0.534318 -0.520830 -0.508997 -0.499302 -0.494872 -0.429039 -0.423003 -0.410052 -0.405089 -0.393998 -0.392268 -0.384312 -0.375307 -0.373848 -0.368163 -0.358445 -0.350984 -0.344556 -0.316496 -0.314163 -0.313372 -0.307686 -0.306673 -0.305077 -0.297938 -0.278572 -0.087586 -0.076608 -0.027701 -0.009575 0.017579 0.023797 0.045081 0.082546 0.105637 0.120578 0.126056 0.129526 0.133528 0.148775 0.154205 0.170043 0.183695 0.204318 0.204856 0.230264 0.245767 0.252116 0.262511 0.267140 0.295104 0.308574 0.312698 0.326658 0.339931 0.355506 0.371677 0.394511 0.406983 0.419549 0.458520 0.473136 0.483625 0.543173 0.571692 0.584876 0.595205 0.621958 0.648110 0.679067 0.696824 0.718398 0.740697 0.768508 0.772987 0.812119 0.835926 0.859875 0.869278 0.872553 0.900199 0.930076 0.937707 0.953540 0.983962 0.994239 1.004590 1.020546 1.051552 1.076778 1.085744 1.091950 1.098593 1.141044 1.149813 1.153362 1.168784 1.210673 1.234062 1.264094 1.423421 1.686320 1.831308 1.851569 1.942987 2.000016 5.854454 5.867354 5.872098 5.876450 5.882908 5.891172 8.684821 8.690248 22.243056 22.386852 22.499635 22.555970 22.624073 22.655942 41.497656 52.902927 52.917403 52.954694 52.970210 217.571676 217.585639 137.016812 137.016790 37.166541 37.166680 37.166704 37.166586 29.116868 15.963786 15.963826 15.959695 15.956128 15.958188 15.957492 21.398022 21.397863 20.478510 20.477950 20.497030 20.498326 20.497658 20.497869 3.403381 3.426203 3.878252 3.892052 2.514786 2.700662 2.906575 1.997860 1.669588 2.678275 1.919255 2.362135 1.753310 1.964824 2.153549 2.561005 2.525424 2.225214 2.372316 1.555724 1.618793 2.681994 2.639849 3.060023 3.135829 3.226349 2.416487 3.190964 2.055177 2.247015 1.845828 2.082651 1.853652 2.063341 2.244196 1.902118 2.278717 2.527372 1.468868 2.467669 3.018667 3.141827 3.013646 3.113290 3.468935 3.000637 2.334728 1.223472 1.343036 1.326681 1.865099 1.910884 2.468827 2.237651 1.694504 0.952131 1.363651 1.225435 1.956086 1.837144 1.817533 1.809873 1.435528 1.469533 1.627563 1.673278 1.742354 1.652807 1.863933 1.925145 2.182914 1.759088 2.321993 2.192253 1.995732 2.632796 2.356613 2.663339 2.739545 2.876811 3.104182 2.732835 2.698534 3.135238 2.884258 3.054814 2.978214 3.166605 3.030218 3.245691 3.119744 3.223047 3.310949 3.281013 3.076677 3.093266 3.376641 3.191142 3.223090 3.295908 3.412459 3.113624 3.055578 3.007145 2.897664 3.251810 3.084969 3.402034 3.337736 3.462112 3.050920 2.929728 3.076421 2.855969 2.963040 5.256483 6.374680 6.344745 6.389180 6.458343 16.513075 16.522045 16.541413 16.517603 16.557271 16.517814 34.808368 34.831090 57.399844 57.391257 57.401236 57.406671 57.395069 57.374095 105.846069 135.437257 135.436748 135.438673 135.436129 561.812986 561.829976 1.621573207701D+03 PT1089.600S 2018-01-11T14:03:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl F F F F O C C C C C C H H H H H H H H 0.108091 0.088203 -0.093936 -0.083462 -0.084596 -0.089140 -0.403862 0.198544 -0.411121 -0.349710 -0.075450 -0.063797 -0.709405 0.236576 0.249881 0.240233 0.212969 0.227659 0.214315 0.218849 0.369159 0.00000 -24.32480 -18.81681 -10.15490 -10.14971 -10.04842 -9.93101 -9.90694 -9.89321 -9.22429 -9.22050 -7.05055 -7.04702 -7.03641 -7.03563 -7.03216 -7.03197 -1.19503 -1.18828 -1.13836 -1.13140 -0.99679 -0.82337 -0.81605 -0.76508 -0.71160 -0.65196 -0.64073 -0.58494 -0.55391 -0.55087 -0.53432 -0.52083 -0.50900 -0.49930 -0.49487 -0.42904 -0.42300 -0.41005 -0.40509 -0.39400 -0.39227 -0.38431 -0.37531 -0.37385 -0.36816 -0.35845 -0.35098 -0.34456 -0.31650 -0.31416 -0.31337 -0.30769 -0.30667 -0.30508 -0.29794 -0.27857 -0.08759 -0.07661 -0.02770 -0.00957 0.01758 0.02380 0.04508 0.08255 0.10564 0.12058 0.12606 0.12953 0.13353 0.14877 0.15421 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0.01254 -0.37254 -0.24880 0.01251 0.16683 -0.26404 -0.33509 0.39514 -0.00072 -0.21174 -0.11576 -0.01636 0.04870 -0.01277 -0.03710 -0.15780 -0.00896 -0.02187 -0.11215 -0.08555 -0.00373 0.01377 -0.04846 -0.01114 -0.04151 0.03389 0.00161 -0.00595 0.00741 -0.00736 -0.00112 -0.02411 -0.01651 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74388 1.22396 0.97503 1.01037 1.10329 0.89343 1.80208 1.80188 1.78271 0.22703 0.22707 0.22894 0.91817 0.91546 0.66727 0.93450 0.93233 0.55087 0.74387 1.22396 0.97506 1.01037 1.10096 0.90002 1.78773 1.80313 1.79577 0.22868 0.22702 0.22771 0.72970 0.93095 0.83550 0.66978 0.95470 0.81190 1.13104 0.86122 1.03164 0.91282 1.14071 1.37514 1.38807 0.34709 0.46878 0.47119 1.13104 0.86122 1.03204 0.91258 1.28876 1.31675 1.29932 0.42080 0.43182 0.41515 1.13105 0.86121 1.03295 0.91015 1.39450 1.39636 1.11340 0.46436 0.48653 0.31856 1.13104 0.86123 1.03194 0.91239 1.40438 1.09330 1.40772 0.47427 0.31257 0.48980 1.13237 0.85937 0.94694 0.93396 1.16331 1.31215 0.96054 0.36620 0.48967 0.23885 1.17451 0.81389 0.74543 0.48647 0.90111 0.84885 0.74672 0.05708 -0.00326 -0.00450 1.17428 0.81414 0.72485 0.64619 0.82692 0.91257 0.92955 0.01178 0.16549 0.19267 1.17427 0.81427 0.72236 0.62379 0.83016 0.89958 0.93385 0.03678 0.13622 0.18843 1.17494 0.81370 0.78273 0.60538 0.66404 0.87112 0.76202 0.09220 0.10441 0.12450 1.17495 0.81364 0.78091 0.63665 0.84696 0.72816 0.71430 0.08580 0.09716 0.11645 1.17425 0.81436 0.72387 0.69527 0.88643 0.90117 0.91542 0.17067 0.19933 0.21371 0.50875 0.25326 0.50826 0.23732 0.51102 0.24678 0.51418 0.26766 0.51033 0.26343 0.51059 0.27796 0.51043 0.27457 0.47500 0.15822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl F F F F O C C C C C C H H H H H H H H 0.061740 0.043162 -0.127694 -0.109484 -0.109060 -0.118626 -0.403361 0.233701 -0.398433 -0.359709 0.004973 0.005027 -0.694486 0.237989 0.254424 0.242203 0.218168 0.226236 0.211449 0.214994 0.366787 0.00000 5.16661819e-01 -2.38114361e-01 1.66345360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3132 -0.6052 0.4228 1.5065 -88.0269 -94.8401 -87.9998 -1.7940 -4.9246 0.2813 2.2621 -4.5512 2.2891 -1.7940 -4.9246 0.2813 33.5940 -16.6111 25.1647 13.2405 -6.1489 13.4275 1.8659 -0.6594 4.5330 -0.5761 -1876.1741 -1004.9898 -582.0248 -26.0480 70.3694 -44.0550 81.8904 48.2198 89.3376 -492.7542 -414.6530 -267.0118 27.6317 26.6799 -12.5755 0 -1627.2270601 9.22E-9 6.929E-5 1.6817804,-3.3836813,1.7019008,-1.3338063,-3.6613145,0.209164 C01 [X(C6H8Cl2F4O1)] 0.5166618 -0.2381144 0.1663454 @ 0.000020719 0.000019902 -0.000157105 -0.000099392 0.000018294 0.000068220 0.000079339 -0.000048493 -0.000059810 -0.000032022 -0.000042710 -0.000055719 0.000007824 0.000006183 0.000036667 0.000016036 -0.000004893 0.000031190 -0.000063196 0.000040386 -0.000169330 0.000165847 -0.000104706 0.000192758 -0.000092425 0.000051278 0.000001561 0.000020309 -0.000002531 -0.000007626 -0.000102058 0.000118608 0.000237063 0.000064217 -0.000042354 -0.000170945 0.000002573 0.000001517 0.000016053 -0.000010050 0.000002662 0.000002440 0.000029851 -0.000029659 -0.000004509 -0.000000216 0.000010642 0.000009037 -0.000001467 -0.000012285 0.000002070 -0.000010409 -0.000000062 -0.000001342 0.000003765 -0.000001888 0.000026392 0.000002935 0.000020842 0.000002747 -0.000002182 -0.000000734 0.000000186 234.96321279999995 AuxInfo=1/0/N:13,10,9,8,11,12,1,2,3,4,5,6,7/E:(5,6)(7,8)(9,10,11,12)/rA:21ClClFFFFOCCCCCCHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s4s8;s2s5s6s8;s10;s9;s9;s10;s10;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000238404 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H8Cl2F4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.96321279999995 0 1 AuxInfo=1/0/N:13,10,9,8,11,12,1,2,3,4,5,6,7/E:(5,6)(7,8)(9,10,11,12)/rA:21ClClFFFFOCCCCCCHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s4s8;s2s5s6s8;s10;s9;s9;s10;s10;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28143.inp" -scrdir="/scratch/" chk=000238404-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 000238404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 19 19 19 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 3 3 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000267 0.000098 0.068564 0.019411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.011743e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.3747410482 162 368 162 61 61 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 21 21 21 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 0 234.96321279999995 AuxInfo=1/0/N:13,10,9,8,11,12,1,2,3,4,5,6,7/E:(5,6)(7,8)(9,10,11,12)/rA:21ClClFFFFOCCCCCCHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s4s8;s2s5s6s8;s10;s9;s9;s10;s10;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.784044 0.000000 2.660501 3.005235 0.000000 2.647420 4.559191 2.251262 0.000000 3.048731 2.674848 3.048289 4.271456 0.000000 4.606974 2.639874 4.251410 4.891655 2.258262 0.000000 4.144821 3.040187 3.026934 2.696522 3.706624 3.043784 0.000000 2.909472 2.897541 2.470840 2.446002 2.483297 2.452883 1.448105 0.000000 3.216856 4.224779 3.837724 3.147522 3.165910 2.741672 2.397935 1.551957 0.000000 3.635300 5.476028 4.493956 2.972511 4.564906 4.241908 2.988767 2.615764 1.546341 0.000000 1.857934 3.523735 1.422661 1.410261 2.879363 3.815101 2.461916 1.578000 2.603385 3.119498 0.000000 3.533175 1.875469 2.860381 3.807496 1.409969 1.410906 2.472325 1.580601 2.554388 3.977496 2.597538 0.000000 4.785312 6.703599 5.983691 4.480378 5.576833 4.991361 4.301373 3.949894 2.535210 1.544153 4.592809 5.079306 0.000000 2.869795 4.575814 4.115700 3.685723 2.832841 2.882774 3.357786 2.182072 1.105597 2.190835 2.909615 2.730353 2.823656 0.000000 4.263704 4.287330 4.594984 4.052988 3.559145 2.358332 2.552458 2.132535 1.103719 2.167436 3.516583 2.724917 2.696954 1.782604 0.000000 4.273834 5.469713 4.551351 2.853460 5.094963 4.553429 2.597447 2.788048 2.176026 1.104153 3.321480 4.259077 2.185685 3.093959 2.548621 0.000000 3.027154 5.831773 4.266447 2.532444 4.710300 4.890073 3.517692 2.952512 2.197300 1.104893 2.867904 4.362090 2.174319 2.518681 3.091762 1.777351 0.000000 5.392044 7.603535 6.625923 4.846862 6.554736 6.045541 4.997370 4.789099 3.503048 2.193736 5.231904 6.049974 1.104615 3.826134 3.727931 2.535369 2.506337 0.000000 4.655750 6.995197 6.260509 4.958032 5.463498 5.097655 4.948927 4.298627 2.796274 2.203120 4.861339 5.227800 1.106424 2.633675 3.032101 3.112760 2.547772 1.785340 0.000000 5.565385 6.724016 6.475594 5.133489 5.831328 4.810227 4.356495 4.208539 2.802262 2.201594 5.157471 5.172453 1.106089 3.216316 2.503745 2.544574 3.103321 1.785965 1.787967 0.000000 4.491242 2.555907 2.744671 2.941312 3.871934 3.398786 0.995548 2.027523 3.291610 3.924252 2.680217 2.648093 5.284234 4.150907 3.458063 3.489644 4.326511 5.950076 5.915589 5.347923 0.000000 C6H8Cl2F4O 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 0 234.96321279999995 AuxInfo=1/0/N:13,10,9,8,11,12,1,2,3,4,5,6,7/E:(5,6)(7,8)(9,10,11,12)/rA:21ClClFFFFOCCCCCCHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s3s4s8;s2s5s6s8;s10;s9;s9;s10;s10;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7320219 0.5008003 0.4123550 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= 5253 NPrTT= 25946 LenC2= 4772 LenP2D= 15542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.94D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1626.88844390280 -1626.18293926436 0.705504638440 -1627.17153790287 -0.988598638513 -1627.19760575416 -0.026067851290 -1627.22540335041 -0.027797596248 -1627.22690574425 -0.001502393840 -1627.22709452293 -0.000188778673 -1627.22713987584 -0.000045352914 -1627.22714296370 -0.000003087859 -1627.22706790527 0.000075058431 -1627.22706828259 -0.000000377326 -1627.22706829853 -0.000000015938 -1627.22706842984 -0.000000131306 -1627.22706843793 -0.000000008091 -1627.22706843818 -0.000000000256 -1627.22706843819 -0.000000000005 -1627.22706843823 -0.000000000036 -1627.22706844 17 1.621573037607e+03 -6.252192767184e+03 1.805017920090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337949. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.33D-15 1.52D-09 XBig12= 1.04D+02 2.80D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.33D-15 1.52D-09 XBig12= 2.99D+01 1.11D+00. 63 vectors produced by pass 2 Test12= 9.33D-15 1.52D-09 XBig12= 3.06D-01 6.17D-02. 63 vectors produced by pass 3 Test12= 9.33D-15 1.52D-09 XBig12= 2.51D-04 2.17D-03. 48 vectors produced by pass 4 Test12= 9.33D-15 1.52D-09 XBig12= 5.49D-08 2.16D-05. 5 vectors produced by pass 5 Test12= 9.33D-15 1.52D-09 XBig12= 7.03D-12 2.54D-07. 3 vectors produced by pass 6 Test12= 9.33D-15 1.52D-09 XBig12= 1.67D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.206 -3.537 78.132 -10.819 -5.325 84.690 158.804 -3.469 125.760 -27.292 -15.828 162.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT832.400S 2018-01-11T14:07:07.000+01:00 -100.74537 -100.74147 -24.33174 -24.32918 -24.32543 -24.32480 -18.81682 -10.15490 -10.14972 -10.04843 -9.93101 -9.90694 -9.89321 -9.22430 -9.22050 -7.05055 -7.04702 -7.03641 -7.03564 -7.03216 -7.03197 -1.19503 -1.18828 -1.13836 -1.13140 -0.99679 -0.82337 -0.81606 -0.76508 -0.71160 -0.65196 -0.64074 -0.58494 -0.55391 -0.55087 -0.53432 -0.52083 -0.50900 -0.49930 -0.49487 -0.42904 -0.42301 -0.41005 -0.40508 -0.39400 -0.39226 -0.38431 -0.37531 -0.37384 -0.36816 -0.35845 -0.35099 -0.34456 -0.31649 -0.31417 -0.31337 -0.30769 -0.30668 -0.30507 -0.29794 -0.27857 -0.08759 -0.07661 -0.02770 -0.00958 0.01758 0.02379 0.04508 0.08255 0.10563 0.12058 0.12605 0.12952 0.13352 0.14878 0.15421 0.17004 0.18370 0.20431 0.20485 0.23027 0.24576 0.25212 0.26252 0.26713 0.29511 0.30860 0.31270 0.32665 0.33992 0.35552 0.37167 0.39451 0.40697 0.41956 0.45853 0.47308 0.48366 0.54318 0.57170 0.58488 0.59518 0.62195 0.64807 0.67904 0.69684 0.71843 0.74068 0.76849 0.77298 0.81210 0.83590 0.85988 0.86926 0.87253 0.90021 0.93009 0.93769 0.95353 0.98398 0.99426 1.00459 1.02052 1.05156 1.07675 1.08574 1.09193 1.09857 1.14098 1.14982 1.15335 1.16874 1.21067 1.23405 1.26410 1.42342 1.68626 1.83130 1.85155 1.94296 2.00000 5.85445 5.86736 5.87210 5.87647 5.88293 5.89122 8.68482 8.69024 22.24305 22.38685 22.49963 22.55597 22.62407 22.65594 41.49764 52.90293 52.91741 52.95470 52.97022 217.57167 217.58563 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 Cl Cl F F F F O C C C C C C H H H H H H H H 0.061720 0.043215 -0.127690 -0.109447 -0.109043 -0.118597 -0.403222 0.233343 -0.398322 -0.359577 0.005011 0.004833 -0.694445 0.238010 0.254433 0.242202 0.218119 0.226226 0.211443 0.214984 0.366805 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl F F F F O C C C C C C 0.061720 0.043215 -0.127690 -0.109447 -0.109043 -0.118597 -0.036418 0.233343 0.094121 0.100744 0.005011 0.004833 -0.041793 0.00000 4.49742878e-01 -3.62850942e-01 1.32087388e-01 1.05205791e+02 -3.53690441e+00 7.81323056e+01 -1.08192976e+01 -5.32461255e+00 8.46895027e+01 -7.4122 -0.0032 -0.0027 -0.0009 2.6754 10.9506 44.1920 58.1302 94.7100 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 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