Gaussian 09 GINC-KIMIK2075 CBGUSER 000138447 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.9595 0 1 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:13ClClCCCC3C3HHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18463.inp" -scrdir="/scratch/" chk=000138447.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000138447 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 4 5 5 5 6 6 7 3 3 4 5 6 8 9 7 10 11 7 12 13 1.7999 1.7796 1.537 1.5372 1.4962 1.0963 1.0947 1.4961 1.0946 1.0962 1.3369 1.0803 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 4 3 3 3 6 6 8 3 3 3 7 7 10 4 4 7 5 5 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 2 4 5 4 5 5 6 8 9 8 9 9 7 10 11 10 11 11 7 12 12 6 13 13 108.4687 109.8728 109.8716 111.6215 111.6241 105.3567 102.2958 112.7849 112.9627 108.7255 111.6167 108.3349 102.2989 112.96 112.7809 111.6193 108.7255 108.336 111.736 123.8643 124.3605 111.7218 123.87 124.3682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 8 8 9 9 3 3 10 10 11 11 4 4 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 6 8 9 6 8 9 6 8 9 7 10 11 7 10 11 7 10 11 7 12 7 12 7 12 6 13 6 13 6 13 5 13 5 13 -93.9316 149.4571 26.1904 145.6965 29.0853 -94.1814 24.3683 -92.2429 144.4904 93.9258 -26.1999 -149.4628 -145.7014 94.1728 -29.0901 -24.3749 -144.5006 92.2365 -15.618 166.5772 103.8805 -73.9243 -136.6734 45.5218 15.6301 -166.5827 136.6855 -45.5274 -103.8655 73.9217 -0.0089 -177.783 177.783 0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 13 13 13 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= 1953 NPrTT= 9208 LenC2= 1872 LenP2D= 6512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.54D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.01111 0.01392 0.01898 0.03585 0.04537 0.05393 0.06070 0.06079 0.07600 0.07874 0.08020 0.08229 0.09637 0.11422 0.15337 0.15568 0.15997 0.17783 0.21666 0.24205 0.27097 0.27916 0.28733 0.31122 0.33846 0.34096 0.34122 0.34283 0.34650 0.35963 0.36030 0.55740 RFO step: Lambda=-2.06976009D-06. 1 2 3 0.00291111 0.00000509 0.00000000 0.00000454 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.58388 3.55598 2.93238 2.93237 2.87769 2.09352 2.08332 2.87769 2.08332 2.09352 2.56831 2.06649 2.06649 1.87658 1.90132 1.90132 1.95788 1.95788 1.86789 1.78178 1.91562 1.94883 1.94289 1.99755 1.87639 1.78178 1.94882 1.91562 1.99754 1.94290 1.87639 1.95304 2.13599 2.19405 1.95305 2.13599 2.19405 -1.67959 2.54124 0.46226 2.52808 0.46573 -1.61326 0.37356 -1.68879 2.51541 1.67959 -0.46224 -2.54124 -2.52808 1.61327 -0.46572 -0.37357 -2.51540 1.68879 -0.23608 2.91987 1.80673 -1.32051 -2.34442 0.81152 0.23609 -2.91986 2.34442 -0.81152 -1.80672 1.32051 -0.00001 -3.12667 3.12666 -0.00001 0.00020 -0.00001 -0.00044 -0.00044 0.00002 -0.00021 0.00000 0.00002 0.00000 -0.00021 -0.00011 -0.00012 -0.00012 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00015 0.00000 0.00009 0.00010 -0.00006 -0.00011 -0.00001 0.00000 0.00010 0.00009 -0.00011 -0.00006 -0.00001 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00000 -0.00003 0.00000 -0.00011 0.00006 0.00009 -0.00002 0.00000 0.00003 -0.00009 0.00003 0.00011 -0.00001 -0.00006 0.00002 -0.00009 0.00000 0.00009 -0.00003 0.00003 0.00002 0.00011 0.00010 -0.00003 -0.00004 -0.00003 -0.00002 0.00003 0.00004 -0.00011 -0.00010 0.00000 -0.00001 0.00001 0.00000 0.00234 0.00188 -0.00064 -0.00065 -0.00033 -0.00008 -0.00028 -0.00033 -0.00028 -0.00008 -0.00055 -0.00014 -0.00014 -0.00101 0.00025 0.00025 0.00014 0.00014 0.00026 -0.00010 0.00040 -0.00004 0.00017 -0.00055 0.00014 -0.00010 -0.00004 0.00040 -0.00055 0.00018 0.00014 0.00004 -0.00016 0.00012 0.00004 -0.00016 0.00012 -0.00083 -0.00115 -0.00156 0.00018 -0.00014 -0.00055 -0.00027 -0.00059 -0.00100 0.00083 0.00156 0.00115 -0.00018 0.00055 0.00014 0.00026 0.00100 0.00059 0.00020 0.00050 0.00069 0.00098 0.00060 0.00090 -0.00020 -0.00050 -0.00059 -0.00090 -0.00068 -0.00098 0.00000 0.00031 -0.00031 0.00000 -0.00006 -0.00070 -0.00130 -0.00129 0.00041 -0.00057 0.00021 0.00041 0.00021 -0.00058 0.00025 -0.00022 -0.00022 -0.00068 -0.00057 -0.00056 0.00013 0.00014 0.00149 0.00025 0.00112 0.00101 -0.00093 -0.00124 -0.00008 0.00025 0.00101 0.00112 -0.00124 -0.00095 -0.00008 0.00000 0.00024 -0.00023 -0.00001 0.00025 -0.00023 -0.00388 -0.00342 -0.00470 -0.00274 -0.00229 -0.00356 -0.00403 -0.00357 -0.00484 0.00388 0.00469 0.00342 0.00275 0.00356 0.00229 0.00404 0.00484 0.00357 0.00270 0.00241 0.00373 0.00343 0.00196 0.00167 -0.00273 -0.00242 -0.00198 -0.00167 -0.00375 -0.00344 0.00002 -0.00031 0.00033 0.00000 0.00228 0.00118 -0.00195 -0.00194 0.00008 -0.00065 -0.00007 0.00008 -0.00007 -0.00066 -0.00030 -0.00036 -0.00036 -0.00169 -0.00032 -0.00032 0.00027 0.00028 0.00175 0.00015 0.00152 0.00097 -0.00076 -0.00179 0.00006 0.00015 0.00097 0.00152 -0.00179 -0.00077 0.00005 0.00003 0.00008 -0.00012 0.00002 0.00009 -0.00011 -0.00471 -0.00457 -0.00626 -0.00256 -0.00243 -0.00411 -0.00429 -0.00416 -0.00585 0.00471 0.00625 0.00457 0.00257 0.00411 0.00243 0.00430 0.00584 0.00416 0.00291 0.00291 0.00441 0.00441 0.00256 0.00257 -0.00293 -0.00292 -0.00258 -0.00257 -0.00443 -0.00442 0.00002 0.00000 0.00002 0.00000 3.58617 3.55716 2.93043 2.93043 2.87777 2.09286 2.08325 2.87777 2.08325 2.09286 2.56801 2.06613 2.06613 1.87488 1.90100 1.90100 1.95816 1.95816 1.86964 1.78193 1.91714 1.94980 1.94213 1.99576 1.87645 1.78193 1.94980 1.91714 1.99575 1.94213 1.87645 1.95307 2.13608 2.19394 1.95307 2.13608 2.19394 -1.68430 2.53667 0.45600 2.52552 0.46330 -1.61737 0.36927 -1.69295 2.50956 1.68430 -0.45599 -2.53667 -2.52551 1.61738 -0.46330 -0.36927 -2.50956 1.69295 -0.23317 2.92278 1.81114 -1.31609 -2.34186 0.81409 0.23316 -2.92278 2.34185 -0.81409 -1.81116 1.31609 0.00001 -3.12667 3.12667 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000440 0.000106 0.009047 0.002911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.736858e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 4 5 5 5 6 6 7 3 3 4 5 6 8 9 7 10 11 7 12 13 1.8965 1.8817 1.5517 1.5517 1.5228 1.1078 1.1024 1.5228 1.1024 1.1078 1.3591 1.0935 1.0935 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-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 = -0.0001|-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 1 1 1 2 2 4 3 3 3 6 6 8 3 3 3 7 7 10 4 4 7 5 5 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 2 4 5 4 5 5 6 8 9 8 9 9 7 10 11 10 11 11 7 12 12 6 13 13 107.5199 108.9375 108.9373 112.1784 112.1783 107.0222 102.0887 109.7569 111.6595 111.3197 114.451 107.5091 102.0885 111.6594 109.7571 114.4504 111.3201 107.5093 111.9009 122.3834 125.7101 111.9013 122.3833 125.7097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 8 8 9 9 3 3 10 10 11 11 4 4 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 8 9 6 8 9 6 8 9 7 10 11 7 10 11 7 10 11 7 12 7 12 7 12 6 13 6 13 6 13 5 13 5 -96.2334 145.6026 26.4853 144.8484 26.6844 -92.4329 21.4037 -96.7604 144.1224 96.2334 -26.4845 -145.6021 -144.8486 92.4336 -26.684 -21.4038 -144.1217 96.7607 -13.5263 167.2962 103.518 -75.6595 -134.3255 46.4969 13.5269 -167.2956 134.3256 -46.4969 -103.5177 75.6598 -0.0004 -179.145 179.1442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 130.9595 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:13ClClCCCC3C3HHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.904554 0.000000 1.799941 1.779647 0.000000 2.735500 2.746862 1.536988 0.000000 2.735617 2.747042 1.537162 2.444700 0.000000 3.380854 3.895744 2.362267 1.496174 2.346546 0.000000 3.380919 3.895923 2.362430 2.346771 1.496140 1.336900 0.000000 3.668353 2.772437 2.206677 1.096332 2.991086 2.119827 2.954594 0.000000 2.730324 3.295401 2.207593 1.094682 3.356748 2.154903 3.185979 1.776323 0.000000 2.730433 3.295409 2.207631 3.356654 1.094575 3.185790 2.154823 4.025254 4.118800 0.000000 3.668369 2.772596 2.206710 2.990941 1.096238 2.954210 2.119728 3.167800 4.025234 1.776172 0.000000 4.243063 4.892276 3.400515 2.281881 3.384688 1.080322 2.141190 2.714780 2.611191 4.165019 3.932801 0.000000 4.243075 4.892347 3.400571 3.384771 2.281786 2.141140 1.080176 3.933034 4.165062 2.611168 2.714649 2.556400 0.000000 2.4307909 1.6310939 1.2932426 -9.90788 -9.90726 -9.18245 -9.18066 -7.00809 -7.00642 -6.99426 -6.99389 -6.99247 -6.99221 -0.85801 -0.76923 -0.75263 -0.67279 -0.63118 -0.52161 -0.50103 -0.47052 -0.44688 -0.39818 -0.37758 -0.36321 -0.35746 -0.34919 -0.33117 -0.28417 -0.26906 -0.25738 -0.25578 -0.22757 -0.02687 -0.02196 0.00110 0.09537 0.11565 0.11578 0.13058 0.13837 0.15739 0.16238 0.19192 0.20792 0.23975 0.26666 0.27932 0.28907 0.31146 0.32036 0.34064 0.36465 0.38412 0.39462 0.40668 0.41002 0.43043 0.47724 0.49112 0.53792 0.58820 0.59668 0.66536 0.67711 0.70303 0.72163 0.73387 0.75447 0.83085 0.87819 0.91926 0.95749 0.97170 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0.58891 -0.48859 -0.34289 1.02475 -0.00007 0.00560 -0.00127 0.00164 -0.00198 0.00927 0.01420 0.00744 0.02855 -0.01016 0.01250 0.00264 -0.00328 0.00271 0.00164 0.00008 0.00001 0.00043 -0.00035 0.00062 0.00111 0.00002 0.00225 0.00020 -0.00039 0.00045 -0.00105 0.00021 0.00035 0.00038 -0.00322 0.00573 -0.00378 -0.00012 0.01190 0.00387 -0.03636 -0.05890 0.00839 -0.03257 0.07031 0.04534 -0.04734 0.07701 -0.12509 -0.07983 0.01275 -0.04563 0.00262 -0.00227 0.00300 -0.09344 0.02377 0.05627 0.01265 -0.10665 -0.14613 0.56063 -0.02433 1.25392 0.21515 0.06586 0.79560 -0.20941 -1.45048 -0.26971 -0.10348 0.17930 -1.28329 0.47531 0.89708 -1.18723 -0.58116 2.13404 1.73085 0.90927 1.71274 -1.77699 -0.08499 -0.14954 0.86558 -2.15639 -0.68739 -0.07968 0.10374 -0.50844 -0.21037 -0.61655 -0.11972 -0.27489 -0.00882 -0.74688 0.56902 2.22917 -1.98636 1.64944 0.56355 -3.25006 0.03830 -0.03702 0.02267 -0.02282 0.02613 -0.13718 -0.11998 -0.09801 -0.07072 0.01158 -0.03692 0.01192 0.00853 -0.02354 -0.02355 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74383 1.22402 0.97423 1.01137 1.08512 0.91729 1.80084 1.78417 1.80331 0.22740 0.22889 0.22723 0.90046 0.68675 0.93142 0.90030 0.52764 0.95694 0.74383 1.22403 0.97420 1.01121 1.08438 0.91504 1.79033 1.79495 1.80333 0.22815 0.22787 0.22724 0.76788 0.82542 0.93154 0.66881 0.75394 0.96178 1.17459 0.81377 0.72480 0.82478 0.81966 0.73752 0.94275 0.15887 0.09677 0.18627 1.17425 0.81420 0.73011 0.59431 0.85713 0.94785 0.88888 0.02781 0.24973 0.10258 1.17425 0.81420 0.73013 0.59428 0.85710 0.94791 0.88887 0.02780 0.24973 0.10260 1.17442 0.81418 0.75875 0.46828 0.90293 0.76826 0.93421 0.09849 0.22730 0.05205 1.17442 0.81418 0.75875 0.46824 0.90300 0.76828 0.93421 0.09857 0.22731 0.05203 0.50994 0.23563 0.51122 0.23046 0.51127 0.23040 0.50999 0.23558 0.51898 0.23558 0.51903 0.23544 2.3418 0.8328 0.0000 2.4855 -57.2758 -57.6528 -51.1236 0.0284 0.0012 -0.0013 -1.9251 -2.3021 4.2271 0.0284 0.0012 -0.0013 73.4058 11.8858 0.0002 18.5465 1.7585 0.0020 25.0452 3.3528 0.0004 -0.0011 -694.2092 -369.4865 -232.3393 -4.5576 0.0074 7.8215 -0.0126 0.0055 -0.0137 -186.2505 -153.5772 -101.6303 -0.0059 0.0029 1.9099 0 0 0 0 0 0 0 0 0 0 0 0 0 130.9595 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:13ClClCCCC3C3HHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 3.047353 0.000000 1.896510 1.881746 0.000000 2.813331 2.855421 1.551747 0.000000 2.813325 2.855417 1.551743 2.495120 0.000000 3.492299 4.019724 2.390943 1.522807 2.389571 0.000000 3.492290 4.019720 2.390937 2.389564 1.522806 1.359090 0.000000 3.721812 2.797922 2.190305 1.107841 3.052800 2.184710 3.029985 0.000000 2.757486 3.370650 2.210457 1.102444 3.396640 2.219029 3.247512 1.782578 0.000000 2.757470 3.370651 2.210452 3.396637 1.102446 3.247513 2.219023 4.073596 4.136783 0.000000 3.721807 2.797918 2.190305 3.052806 1.107842 3.029995 2.184717 3.243248 4.073602 1.782584 0.000000 4.353262 5.017943 3.436670 2.301852 3.445983 1.093539 2.185845 2.784282 2.676231 4.250329 4.037368 0.000000 4.353248 5.017941 3.436664 3.445979 2.301853 2.185843 1.093542 4.037362 4.250329 2.676222 2.784292 2.635649 0.000000 2.2619845 1.5434196 1.2057462 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= 96 96 96 97 97 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 9208 LenC2= 1864 LenP2D= 6451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.92D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1113.64513947660 -1113.68616640535 -0.041026928748 -1113.77436333202 -0.088196926671 -1113.77848199370 -0.004118661673 -1113.77888948753 -0.000407493836 -1113.77895249566 -0.000063008130 -1113.77895598890 -0.000003493235 -1113.77916823520 -0.000212246302 -1113.77916832346 -0.000000088257 -1113.77916827834 0.000000045115 -1113.77916834215 -0.000000063809 -1113.77916834587 -0.000000003721 -1113.77916834591 -0.000000000040 -1113.77916834592 -0.000000000007 -1113.77916835 14 1.110753549011e+03 -3.510578083546e+03 8.491547555028e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.21345250e-01 3.27659922e-01 1.37241767e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 6 6 6 6 6 1 1 1 1 1 1 -0.008407114 -0.034181673 -0.000003079 -0.034030913 0.026293976 0.000014535 0.023644506 0.013945736 0.000056413 0.005222734 -0.005057261 -0.010812873 0.005158219 -0.005086440 0.010725082 0.010493772 -0.001398790 -0.010426386 0.010366463 -0.001363232 0.010320774 -0.006276207 0.006161826 -0.001768101 -0.006062316 -0.001567898 -0.004493249 -0.006080919 -0.001614284 0.004545346 -0.006281657 0.006220960 0.001791429 0.006084895 -0.001166499 -0.007231419 0.006168536 -0.001186422 0.007281529 0.034181673 0.011413725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.78959688620 -1113.78962319513 -0.000026308925 -1113.78962347363 -0.000000278508 -1113.78963454616 -0.000011072521 -1113.78963495750 -0.000000411339 -1113.78963497038 -0.000000012883 -1113.78963497066 -0.000000000286 -1113.78963497071 -0.000000000047 -1113.78963497071 -0.000000000003 -1113.78963497071 0.000000000009 -1113.78963497 10 1.110174502321e+03 -3.484568330506e+03 8.365511313069e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 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 O O O O O O O O O O O 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 -100.701329 -100.696352 -10.029512 -9.927284 -9.927273 -9.920345 -9.919841 -9.180275 -9.175297 -7.006200 -7.001195 -6.992395 -6.992047 -6.987455 -6.987143 -0.831530 -0.756494 -0.737484 -0.670407 -0.635191 -0.517780 -0.504823 -0.465340 -0.440192 -0.390848 -0.367375 -0.359803 -0.357010 -0.344992 -0.335795 -0.280037 -0.265579 -0.259342 -0.254576 -0.231666 -0.057478 -0.037445 -0.032496 0.090295 0.107367 0.111608 0.118684 0.132694 0.149471 0.156611 0.186471 0.197429 0.237141 0.264116 0.273562 0.280677 0.313625 0.314166 0.333043 0.365121 0.376745 0.382942 0.398563 0.401556 0.424601 0.466526 0.484182 0.513208 0.580357 0.596819 0.647738 0.661665 0.706343 0.721292 0.725386 0.751969 0.821611 0.864920 0.912246 0.931752 0.973487 1.009948 1.099268 1.115230 1.139199 1.155915 1.251927 1.324016 5.875316 5.895314 5.904906 5.906767 5.916166 5.927094 8.637538 8.740955 22.346776 22.475771 22.579437 22.611597 22.676220 217.515353 217.624985 137.016952 137.016963 15.961993 15.956009 15.957293 15.956077 15.957686 21.397990 21.397947 20.479050 20.479075 20.497111 20.497582 20.497114 20.497365 1.830263 2.194310 3.109514 1.439230 1.996140 1.665438 1.332285 1.318278 1.350348 1.079521 1.597701 1.300361 1.426123 1.858269 1.304176 2.302283 2.396356 2.293126 2.542627 1.184694 2.765761 1.339971 2.338519 1.299932 1.217667 1.152058 1.382073 1.268600 1.350616 1.020249 1.377776 1.612201 1.217075 1.106571 1.304599 1.285778 1.326385 1.621649 2.010375 1.844859 1.636088 2.801654 1.580651 1.461222 1.483946 2.100176 1.970670 2.496535 2.883871 2.903029 3.093192 2.946290 2.912325 3.173395 3.213130 3.266309 3.028377 3.019540 3.284450 3.232425 3.149626 3.249479 2.620718 2.978846 2.812654 2.570322 3.038039 2.706845 16.527101 16.520477 16.555085 16.518365 16.519500 16.591760 34.770348 34.797312 57.406991 57.403581 57.415364 57.370670 57.386364 561.702825 561.823339 1.110174502321D+03 PT158.400S 2017-07-12T15:02:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl C C C C C H H H H H H 0.068772 0.066085 -0.479780 -0.386838 -0.386853 -0.198873 -0.199004 0.254424 0.258321 0.258337 0.254432 0.245442 0.245535 0.00000 -9.92035 -9.91984 -9.18028 -9.17530 -7.00620 -7.00119 -6.99239 -6.99205 -6.98746 -6.98714 -0.83153 -0.75649 -0.73748 -0.67041 -0.63519 -0.51778 -0.50482 -0.46534 -0.44019 -0.39085 -0.36738 -0.35980 -0.35701 -0.34499 -0.33580 -0.28004 -0.26558 -0.25934 -0.25458 -0.23167 -0.05748 -0.03745 -0.03250 0.09030 0.10737 0.11161 0.11868 0.13269 0.14947 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10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74385 1.22401 0.97440 1.01172 1.08602 0.92129 1.80045 1.78357 1.80315 0.22778 0.22938 0.22757 0.89126 0.67340 0.92540 0.92131 0.57244 0.97654 0.74385 1.22401 0.97445 1.01148 1.08703 0.91910 1.78975 1.79431 1.80314 0.22861 0.22831 0.22757 0.75497 0.81248 0.92525 0.70836 0.78384 0.98112 1.17486 0.81371 0.73277 0.82903 0.77403 0.67978 0.93056 0.14219 0.13897 0.14244 1.17430 0.81422 0.73045 0.61675 0.84542 0.94497 0.87986 0.03870 0.23545 0.10209 1.17430 0.81422 0.73045 0.61675 0.84540 0.94498 0.87986 0.03869 0.23549 0.10208 1.17448 0.81422 0.75919 0.48801 0.89054 0.76244 0.92294 0.10063 0.23017 0.05147 1.17448 0.81422 0.75919 0.48801 0.89054 0.76245 0.92292 0.10065 0.23018 0.05145 0.50459 0.24536 0.50708 0.23302 0.50708 0.23302 0.50459 0.24536 0.51260 0.24628 0.51260 0.24629 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl C C C C C H H H H H H 0.006466 0.002375 -0.358348 -0.382214 -0.382214 -0.194089 -0.194086 0.250045 0.259895 0.259894 0.250046 0.241116 0.241114 0.00000 1.04991318e+00 3.49404486e-01 -9.00842537e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6686 0.8881 0.0000 2.8125 -57.6485 -58.3403 -50.7435 -0.2197 0.0004 -0.0015 -2.0711 -2.7629 4.8340 -0.2197 0.0004 -0.0015 77.1887 10.5715 -0.0029 19.2183 1.1166 -0.0013 25.7101 2.8817 0.0000 -0.0012 -732.0047 -400.8911 -237.2380 -1.5779 0.0177 10.7865 -0.0159 0.0192 -0.0174 -198.7780 -159.8065 -107.7956 -0.0072 0.0077 2.7997 0 -1113.789635 3.469E-9 2.758E-4 -1.5397861,-2.0541452,3.5939314,-0.1633286,0.0003076,-0.0011289 C01 [X(C5H6Cl2)] 1.0499132 0.3494045 -0.000009 @ -0.000148455 -0.000155333 -0.000000426 -0.000028318 -0.000047363 -0.000000221 0.000923903 0.000453186 -0.000001145 -0.000772755 0.000185096 0.000384991 -0.000771891 0.000183868 -0.000383368 0.000129417 -0.000084007 -0.000087230 0.000132894 -0.000083526 0.000089010 0.000171638 -0.000206845 -0.000019747 0.000166372 -0.000050579 -0.000009539 0.000166292 -0.000049391 0.000009144 0.000172381 -0.000208099 0.000019167 -0.000070100 0.000031135 0.000096638 -0.000071377 0.000031859 -0.000097273 130.9595 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:13ClClCCCC3C3HHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000138447 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H6Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.9595 0 1 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:13ClClCCCC3C3HHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13967.inp" -scrdir="/scratch/" chk=000138447-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 000138447 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 (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| 0.000951 0.000276 0.009511 0.003251 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.851427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 424.0530610946 98 216 98 35 35 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 130.9595 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:13ClClCCCC3C3HHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 3.047353 0.000000 1.896509 1.881746 0.000000 2.813331 2.855422 1.551748 0.000000 2.813325 2.855417 1.551743 2.495120 0.000000 3.492299 4.019724 2.390944 1.522807 2.389570 0.000000 3.492290 4.019720 2.390937 2.389565 1.522806 1.359090 0.000000 3.721812 2.797922 2.190306 1.107841 3.052800 2.184710 3.029985 0.000000 2.757485 3.370650 2.210457 1.102444 3.396640 2.219029 3.247512 1.782579 0.000000 2.757471 3.370651 2.210452 3.396638 1.102446 3.247513 2.219023 4.073596 4.136783 0.000000 3.721807 2.797918 2.190305 3.052807 1.107842 3.029995 2.184717 3.243248 4.073602 1.782584 0.000000 4.353262 5.017944 3.436670 2.301852 3.445982 1.093540 2.185845 2.784283 2.676232 4.250329 4.037368 0.000000 4.353248 5.017942 3.436665 3.445979 2.301852 2.185843 1.093542 4.037362 4.250329 2.676223 2.784292 2.635648 0.000000 C5H6Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 130.9595 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:13ClClCCCC3C3HHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 2.2619847 1.5434194 1.2057462 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= 1953 NPrTT= 9208 LenC2= 1864 LenP2D= 6451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.92D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1113.66873100859 -1113.69829251495 -0.029561506357 -1113.78349284431 -0.085200329361 -1113.78927211832 -0.005779274010 -1113.78950254504 -0.000230426724 -1113.78956329653 -0.000060751491 -1113.78956375348 -0.000000456947 -1113.78964333256 -0.000079579081 -1113.78964334109 -0.000000008525 -1113.78964333562 0.000000005471 -1113.78964348871 -0.000000153095 -1113.78964348991 -0.000000001201 -1113.78964348995 -0.000000000040 -1113.78964348996 -0.000000000004 -1113.78964349 14 1.110174632032e+03 -3.484568724316e+03 8.365513876992e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 402653184 MDV= 390835935 LenX= 390835935 LenY= 390825890 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12716735. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.25D-15 2.38D-09 XBig12= 9.60D+01 7.76D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.25D-15 2.38D-09 XBig12= 2.82D+01 1.83D+00. 39 vectors produced by pass 2 Test12= 5.25D-15 2.38D-09 XBig12= 1.23D-01 8.17D-02. 39 vectors produced by pass 3 Test12= 5.25D-15 2.38D-09 XBig12= 1.21D-04 2.03D-03. 25 vectors produced by pass 4 Test12= 5.25D-15 2.38D-09 XBig12= 2.95D-08 2.88D-05. 3 vectors produced by pass 5 Test12= 5.25D-15 2.38D-09 XBig12= 2.92D-12 2.61D-07. 1 vectors produced by pass 6 Test12= 5.25D-15 2.38D-09 XBig12= 9.22D-16 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 185 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.701 -3.688 63.999 0.000 0.000 63.135 112.446 -11.743 116.868 0.000 0.000 118.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT186.200S 2017-07-12T15:03:57.000+02:00 -100.70133 -100.69633 -10.02951 -9.92729 -9.92727 -9.92035 -9.91985 -9.18027 -9.17528 -7.00620 -7.00117 -6.99239 -6.99204 -6.98743 -6.98712 -0.83153 -0.75650 -0.73748 -0.67041 -0.63519 -0.51778 -0.50482 -0.46534 -0.44019 -0.39085 -0.36738 -0.35980 -0.35701 -0.34499 -0.33580 -0.28004 -0.26557 -0.25934 -0.25457 -0.23167 -0.05747 -0.03745 -0.03250 0.09029 0.10737 0.11161 0.11868 0.13269 0.14947 0.15661 0.18647 0.19743 0.23714 0.26412 0.27356 0.28068 0.31361 0.31417 0.33303 0.36510 0.37674 0.38293 0.39854 0.40154 0.42462 0.46653 0.48416 0.51319 0.58036 0.59683 0.64774 0.66165 0.70634 0.72130 0.72540 0.75198 0.82164 0.86492 0.91226 0.93178 0.97349 1.00997 1.09927 1.11523 1.13919 1.15591 1.25194 1.32400 5.87533 5.89533 5.90493 5.90675 5.91618 5.92710 8.63756 8.74097 22.34677 22.47577 22.57944 22.61160 22.67621 217.51537 217.62500 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl C C C C C H H H H H H 0.006458 0.002377 -0.358308 -0.382211 -0.382211 -0.194130 -0.194126 0.250043 0.259895 0.259894 0.250044 0.241138 0.241137 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl C C C C C 0.006458 0.002377 -0.358308 0.127727 0.127727 0.047008 0.047011 0.00000 -1.00963816e+00 -4.52937609e-01 3.74726114e-06 7.27010307e+01 -3.68771733e+00 6.39992091e+01 6.52307746e-05 1.06009231e-04 6.31350819e+01 -10.1405 0.0023 0.0024 0.0034 9.6599 15.9654 87.9064 229.0427 231.2802 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 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 87.9063 229.0426 231.2796 326.1485 340.6011 386.2436 403.5999 552.5919 679.5637 751.3763 760.5404 915.2235 939.1307 951.2875 952.4745 974.3465 998.0381 1107.0916 1108.7380 1152.8236 1187.6734 1263.9703 1291.0835 1325.7244 1445.6905 1451.1706 1630.8625 2995.7986 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