Gaussian 09 GINC-KIMIK2022 CBGUSER 000260192 EM64L-G09RevD.01 20-Feb-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 273.9545999999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2/rA:13ClClClClSN2N2C3C3C3C3C3C3/rB:;;;;s5;s5;s6;s7s8;s1s8;s2s9;s3s10;s4s11s12;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10772.inp" -scrdir="/scratch/" chk=000260192.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 000260192 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 35 32 14 14 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 0 2 2 0 0 0 0 0 0 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 1 2 3 4 5 5 6 7 8 8 9 10 11 12 10 11 12 13 6 7 8 9 9 10 11 12 13 13 1.6981 1.6981 1.7029 1.7029 1.6948 1.6948 1.3273 1.3273 1.4997 1.4448 1.4448 1.3653 1.3653 1.4491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 6 9 7 7 8 1 1 8 2 2 9 3 3 10 4 4 11 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 9 9 10 10 8 11 11 8 12 12 9 13 13 10 13 13 11 12 12 97.2538 108.217 108.217 113.1561 128.265 118.5788 113.1561 128.265 118.5789 118.3522 121.8771 119.7706 118.3522 121.8772 119.7706 120.8506 117.4989 121.6505 120.8506 117.4988 121.6505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 5 5 5 5 6 6 10 10 6 6 9 9 7 7 8 8 1 1 8 8 2 2 9 9 3 3 10 10 5 5 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 7 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 9 9 10 8 11 7 11 7 11 1 12 1 12 2 13 2 13 3 13 3 13 4 12 4 12 4 11 4 11 0.026 -0.0425 -0.0036 179.9849 0.0456 -179.9865 -0.0289 179.9998 179.9814 0.0101 0.0209 179.9994 -179.9911 -0.0127 0.0133 -179.9668 179.9797 -0.0004 -0.0025 179.9835 -179.9802 0.0059 0.0092 -179.9862 179.9886 -0.0068 -0.0048 179.9907 -179.9913 0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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= 4851 NPrTT= 22846 LenC2= 4052 LenP2D= 12766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01384 0.01462 0.01541 0.01767 0.01814 0.02002 0.02040 0.02091 0.02129 0.02281 0.18216 0.24922 0.25000 0.25000 0.25000 0.25000 0.25000 0.25531 0.25803 0.31630 0.34674 0.35545 0.35846 0.35856 0.36123 0.37554 0.38141 0.38732 0.44053 0.49906 0.53113 0.56973 0.61280 RFO step: Lambda=-3.74923105D-05 EMin= 1.38422667D-02 1 2 3 0.00217064 0.00000279 0.00000000 0.00000358 0.00000229 0.00000229 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.38810 3.38810 3.39791 3.39791 3.35398 3.35398 2.57404 2.57404 2.79199 2.71279 2.71279 2.63219 2.63219 2.74433 1.68450 1.85497 1.85497 2.01517 2.17952 2.08850 2.01517 2.17951 2.08850 2.07245 2.13265 2.07809 2.07245 2.13265 2.07809 2.08847 2.07813 2.11659 2.08847 2.07813 2.11659 0.00040 -0.00059 -0.00011 3.14140 0.00063 -3.14136 -0.00037 -3.14158 3.14131 0.00009 0.00011 -3.14154 -3.14158 -0.00005 0.00022 -3.14126 3.14140 -0.00008 0.00005 3.14151 -3.14148 -0.00002 0.00002 -3.14146 3.14149 0.00002 0.00002 3.14150 -3.14144 0.00003 -0.00116 -0.00116 -0.00119 -0.00119 0.00024 0.00024 -0.00118 -0.00118 0.00091 0.00027 0.00027 -0.00013 -0.00013 -0.00028 0.00212 -0.00218 -0.00218 0.00112 -0.00092 -0.00020 0.00112 -0.00092 -0.00020 -0.00057 0.00051 0.00006 -0.00057 0.00051 0.00006 0.00074 -0.00088 0.00014 0.00074 -0.00088 0.00014 -0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00015 -0.00015 -0.00074 -0.00074 -0.00326 -0.00326 -0.00157 -0.00157 0.00342 -0.00025 -0.00025 0.00115 0.00115 0.00089 0.00369 -0.00211 -0.00211 0.00026 -0.00068 0.00041 0.00026 -0.00068 0.00041 -0.00011 0.00119 -0.00109 -0.00011 0.00119 -0.00109 0.00153 -0.00220 0.00067 0.00153 -0.00220 0.00067 -0.00013 0.00022 0.00000 0.00007 -0.00026 -0.00007 0.00018 0.00001 0.00012 -0.00005 -0.00008 -0.00002 -0.00002 0.00004 -0.00009 -0.00016 0.00010 0.00003 -0.00001 0.00005 -0.00007 -0.00001 -0.00002 -0.00006 0.00005 0.00001 0.00000 0.00004 -0.00006 -0.00002 -0.00285 -0.00285 -0.00215 -0.00215 0.00395 0.00395 0.00028 0.00028 -0.00200 0.00099 0.00099 -0.00146 -0.00146 -0.00065 0.00138 -0.00300 -0.00300 0.00231 -0.00143 -0.00088 0.00231 -0.00143 -0.00088 -0.00186 0.00032 0.00154 -0.00186 0.00032 0.00154 -0.00008 0.00074 -0.00066 -0.00008 0.00074 -0.00066 -0.00079 0.00098 0.00040 0.00036 -0.00091 -0.00041 0.00036 -0.00011 0.00040 -0.00008 0.00000 0.00002 -0.00004 -0.00002 -0.00031 -0.00040 0.00021 0.00013 -0.00008 0.00009 -0.00010 0.00007 0.00002 -0.00017 0.00011 -0.00008 -0.00004 0.00015 -0.00021 -0.00002 -0.00300 -0.00300 -0.00289 -0.00289 0.00068 0.00068 -0.00128 -0.00128 0.00143 0.00074 0.00074 -0.00031 -0.00031 0.00025 0.00506 -0.00511 -0.00511 0.00258 -0.00212 -0.00046 0.00258 -0.00212 -0.00046 -0.00197 0.00152 0.00045 -0.00197 0.00151 0.00045 0.00145 -0.00146 0.00001 0.00145 -0.00146 0.00001 -0.00092 0.00120 0.00040 0.00043 -0.00116 -0.00048 0.00054 -0.00011 0.00052 -0.00013 -0.00008 0.00000 -0.00006 0.00002 -0.00040 -0.00056 0.00031 0.00015 -0.00008 0.00014 -0.00017 0.00006 -0.00001 -0.00024 0.00016 -0.00007 -0.00004 0.00019 -0.00027 -0.00004 3.38510 3.38510 3.39502 3.39502 3.35466 3.35466 2.57276 2.57276 2.79342 2.71353 2.71353 2.63187 2.63187 2.74458 1.68956 1.84986 1.84986 2.01775 2.17740 2.08804 2.01775 2.17740 2.08804 2.07048 2.13416 2.07855 2.07048 2.13416 2.07855 2.08991 2.07667 2.11660 2.08991 2.07667 2.11660 -0.00052 0.00061 0.00029 -3.14136 -0.00054 3.14134 0.00017 3.14149 -3.14136 -0.00004 0.00003 -3.14155 3.14155 -0.00002 -0.00018 3.14137 -3.14147 0.00007 -0.00004 -3.14153 3.14154 0.00004 0.00001 3.14149 -3.14153 -0.00005 -0.00002 -3.14150 3.14148 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002182 0.000698 0.008626 0.002171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.514409e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 6 7 8 8 9 10 11 12 10 11 12 13 6 7 8 9 9 10 11 12 13 13 1.7929 1.7929 1.7981 1.7981 1.7748 1.7748 1.3621 1.3621 1.4775 1.4355 1.4355 1.3929 1.3929 1.4522 -DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.0009|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 6 5 5 6 6 9 7 7 8 1 1 8 2 2 9 3 3 10 4 4 11 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 9 9 10 10 8 11 11 8 12 12 9 13 13 10 13 13 11 12 12 96.5149 106.282 106.282 115.4605 124.877 119.6624 115.4605 124.877 119.6625 118.7424 122.1917 119.0659 118.7424 122.1917 119.0659 119.6603 119.0681 121.2716 119.6603 119.0681 121.2716 -DE/DX = 0.0021|-DE/DX = -0.0022|-DE/DX = -0.0022|-DE/DX = 0.0011|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = 0.0011|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0009|-DE/DX = 0.0001 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 7 6 5 5 5 5 6 6 10 10 6 6 9 9 7 7 8 8 1 1 8 8 2 2 9 9 3 3 10 5 5 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 7 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 9 9 10 8 11 7 11 7 11 1 12 1 12 2 13 2 13 3 13 3 13 4 12 4 12 4 11 4 0.0229 -0.034 -0.006 -180.0113 0.0359 180.0131 -0.0211 180.0005 -180.0162 0.0054 0.0064 -179.9972 180.0009 -0.0027 0.0127 180.0192 -180.011 -0.0045 0.0027 -180.0046 180.0064 -0.0009 0.0009 180.0077 -180.0058 0.001 0.0013 -180.0055 180.0086 -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 0 273.9545999999999 AuxInfo=1/0/N:12,13,10,11,8,9,3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2/rA:13ClClClClSN2N2C3C3C3C3C3C3/rB:;;;;s5;s5;s6;s7s8;s1s8;s2s9;s3s10;s4s11s12;/rC:;;;;;;;;;;;;; 0.000000 6.278158 0.000000 3.135397 5.366695 0.000000 5.366694 3.135399 3.021697 0.000000 4.778380 4.778379 6.461251 6.461251 0.000000 3.106327 5.061480 5.167462 5.864192 1.694801 0.000000 5.061480 3.106325 5.864191 5.167462 1.694802 2.543631 0.000000 2.702068 4.088603 4.014330 4.543848 2.457769 1.327323 2.361468 0.000000 4.088603 2.702067 4.543848 4.014329 2.457770 2.361469 1.327323 1.499724 0.000000 1.698075 4.580101 2.673670 3.982103 3.886395 2.494917 3.681771 1.444820 2.531750 0.000000 4.580102 1.698075 3.982104 2.673670 3.886395 3.681772 2.494916 2.531751 1.444820 2.882035 0.000000 2.682601 4.036624 1.702885 2.697907 4.826332 3.692217 4.161557 2.431179 2.843229 1.365339 2.457773 0.000000 4.036623 2.682602 2.697907 1.702885 4.826332 4.161558 3.692216 2.843229 2.431178 2.457772 1.365339 1.449148 0.000000 0.5209932 0.4354065 0.2371852 -14.06451 -14.06450 -10.01122 -10.01101 -10.00573 -10.00571 -9.99977 -9.99965 -9.22672 -9.22666 -9.21979 -9.21978 -7.80190 -7.05251 -7.05250 -7.04562 -7.04562 -7.03861 -7.03861 -7.03724 -7.03723 -7.03178 -7.03178 -7.03028 -7.03028 -5.82527 -5.81818 -5.81282 -0.98828 -0.90721 -0.88272 -0.85528 -0.84528 -0.81945 -0.78128 -0.72384 -0.68741 -0.61938 -0.59716 -0.56376 -0.52424 -0.49948 -0.47459 -0.45189 -0.44632 -0.42608 -0.41775 -0.40889 -0.38428 -0.38251 -0.34145 -0.32889 -0.32437 -0.31451 -0.30971 -0.30686 -0.29674 -0.29313 -0.28524 -0.26676 -0.25958 -0.22954 -0.14366 -0.06453 -0.05878 -0.05801 -0.05681 -0.00144 -0.00115 0.03789 0.05215 0.06226 0.14691 0.15785 0.19112 0.21251 0.22593 0.22597 0.23256 0.29207 0.30572 0.30607 0.30658 0.30769 0.33752 0.35616 0.36953 0.37028 0.37760 0.38105 0.38581 0.39218 0.41926 0.43650 0.43854 0.45170 0.48713 0.49053 0.50827 0.51295 0.53276 0.53283 0.55981 0.56171 0.57399 0.58228 0.62872 0.63413 0.63537 0.66280 0.66991 0.67637 0.69768 0.71156 0.71495 0.72035 0.75366 0.77275 0.81012 0.84093 0.90885 0.93302 0.95945 0.97370 0.99905 1.04517 1.07248 1.14410 1.18920 1.26042 1.35913 1.36126 4.99123 5.05380 5.11071 5.80657 5.81486 5.83724 5.84584 5.84934 5.85817 5.86808 5.87319 5.88970 5.89353 5.90367 5.97410 7.23446 8.66062 8.85808 8.91722 8.99164 22.19081 22.49566 22.54440 22.59281 22.64535 22.74361 31.46272 31.48434 191.46648 217.55036 217.78025 217.84758 217.92534 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 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74383 1.22402 0.97475 1.00914 1.09812 0.90937 1.80467 1.78201 1.80190 0.22627 0.22838 0.22724 0.95856 0.66722 0.91428 0.89674 0.47841 0.92983 0.74383 1.22402 0.97475 1.00914 1.09812 0.90937 1.80467 1.78201 1.80190 0.22627 0.22838 0.22724 0.95856 0.66723 0.91428 0.89674 0.47841 0.92983 0.74383 1.22401 0.97478 1.00921 1.09670 0.91470 1.78674 1.79993 1.80193 0.22794 0.22677 0.22729 0.72809 0.89699 0.91416 0.56577 0.81051 0.93483 0.74383 1.22401 0.97478 1.00921 1.09670 0.91470 1.78674 1.79993 1.80193 0.22794 0.22677 0.22729 0.72812 0.89696 0.91416 0.56581 0.81047 0.93483 0.74123 1.22706 0.98063 1.00476 1.15589 0.79715 1.79965 1.78600 1.80619 0.20919 0.21286 0.20892 0.73530 0.54284 0.80713 0.41399 0.14877 0.76536 1.15999 0.82998 0.89621 0.92836 0.91136 1.07427 0.87398 0.12875 0.27760 0.33400 1.15999 0.82998 0.89621 0.92836 0.91138 1.07425 0.87398 0.12877 0.27758 0.33400 1.17434 0.81388 0.76904 0.30967 0.88196 0.89466 0.82272 -0.19358 0.05248 0.20056 1.17434 0.81388 0.76904 0.30967 0.88195 0.89467 0.82272 -0.19354 0.05243 0.20056 1.17424 0.81393 0.73801 0.64475 0.93434 0.82250 0.87596 0.13681 -0.06443 0.23861 1.17424 0.81393 0.73801 0.64474 0.93435 0.82250 0.87596 0.13681 -0.06443 0.23861 1.17428 0.81389 0.74003 0.63353 0.85473 0.89905 0.86816 -0.05998 -0.04977 0.24074 1.17428 0.81389 0.74003 0.63353 0.85474 0.89904 0.86816 -0.05998 -0.04977 0.24074 0.1473 0.0000 0.0007 0.1473 -104.0712 -113.8671 -106.2840 0.0006 -0.0039 0.0012 4.0029 -5.7930 1.7901 0.0006 -0.0039 0.0012 -73.0944 0.0023 0.0146 -2.0450 -0.0033 0.0136 -21.4746 -0.0005 0.0012 -0.0019 -2618.3714 -2175.6086 -113.4439 -0.0016 0.0600 -0.0237 0.0072 0.1164 0.0022 -859.5765 -482.0302 -393.7223 0.0058 0.0290 -0.0050 0 0 0 0 0 0 0 0 0 0 0 0 0 273.9545999999999 AuxInfo=1/0/N:12,13,10,11,8,9,3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2/rA:13ClClClClSN2N2C3C3C3C3C3C3/rB:;;;;s5;s5;s6;s7s8;s1s8;s2s9;s3s10;s4s11s12;/rC:;;;;;;;;;;;;; 0.000000 6.483684 0.000000 3.238188 5.588384 0.000000 5.588384 3.238188 3.199444 0.000000 4.866975 4.866973 6.617344 6.617344 0.000000 3.109986 5.181176 5.246638 6.000100 1.774847 0.000000 5.181175 3.109985 6.000099 5.246637 1.774847 2.648582 0.000000 2.783998 4.162934 4.100968 4.641658 2.522114 1.362122 2.401780 0.000000 4.162934 2.783998 4.641657 4.100968 2.522114 2.401780 1.362122 1.477458 0.000000 1.792908 4.691096 2.766242 4.114018 3.935458 2.480406 3.718720 1.435545 2.518521 0.000000 4.691096 1.792908 4.114017 2.766242 3.935458 3.718721 2.480405 2.518522 1.435545 2.898331 0.000000 2.795639 4.151079 1.798096 2.807046 4.903516 3.716247 4.202006 2.437987 2.844187 1.392894 2.479762 0.000000 4.151079 2.795639 2.807046 1.798096 4.903516 4.202007 3.716246 2.844188 2.437986 2.479763 1.392894 1.452239 0.000000 0.4862873 0.4194489 0.2252010 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= 156 157 157 157 157 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= 4851 NPrTT= 22846 LenC2= 4022 LenP2D= 12592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.79D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 156 157 157 157 157 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -2575.28438065282 -2575.36042596752 -0.076045314705 -2575.43697586405 -0.076549896530 -2575.43772703157 -0.000751167514 -2575.49063359585 -0.052906564288 -2575.49289580521 -0.002262209359 -2575.49341617347 -0.000520368252 -2575.49345840786 -0.000042234392 -2575.49345946309 -0.000001055229 -2575.49345953323 -0.000000070139 -2575.49346531121 -0.000005777980 -2575.49346564122 -0.000000330011 -2575.49346484994 0.000000791273 -2575.49346566561 -0.000000815668 -2575.49346569745 -0.000000031841 -2575.49346569818 -0.000000000731 -2575.49346569821 -0.000000000029 -2575.49346569826 -0.000000000050 -2575.49346569826 0.000000000006 -2575.49346570 19 2.569003229104e+03 -8.718472938245e+03 2.266411068459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247716. IVT= 107316 IEndB= 107316 NGot= 939524096 MDV= 833776401 LenX= 833776401 LenY= 833747060 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.79341852e-02 4.01913787e-06 2.74348325e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 17 17 16 7 7 6 6 6 6 6 6 -0.002079240 -0.050616027 -0.000000663 -0.002085030 0.050615741 -0.000002665 0.041857634 -0.027190764 -0.000003047 0.041854050 0.027195806 -0.000004864 -0.046574876 -0.000002392 -0.000040819 0.001320445 -0.041426466 0.000022700 0.001315261 0.041426469 0.000059627 0.029564918 0.024427666 0.000042235 0.029567058 -0.024424562 -0.000053235 -0.028924184 0.026030287 -0.000019070 -0.028920461 -0.026034136 -0.000015003 -0.018449463 0.029510085 -0.000000099 -0.018446112 -0.029511708 0.000014902 0.050616027 0.024865141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2575.51894660026 -2575.51900895183 -0.000062351568 -2575.51902241065 -0.000013458825 -2575.51909814263 -0.000075731971 -2575.51910054387 -0.000002401245 -2575.51910098395 -0.000000440082 -2575.51933448662 -0.000233502672 -2575.51933478746 -0.000000300837 -2575.51933419128 0.000000596178 -2575.51933488678 -0.000000695501 -2575.51933488966 -0.000000002879 -2575.51933489004 -0.000000000377 -2575.51933489047 -0.000000000432 -2575.51933489056 -0.000000000085 -2575.51933489054 0.000000000022 -2575.51933489052 0.000000000011 -2575.51933489 16 2.567812602461e+03 -8.646292783412e+03 2.231095300201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247716. IVT= 107316 IEndB= 107316 NGot= 939524096 MDV= 833776401 LenX= 833776401 LenY= 833747060 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.745822 -100.745821 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10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74386 1.22398 0.97518 1.00932 1.10130 0.91350 1.80452 1.78010 1.80223 0.22655 0.22902 0.22746 0.95344 0.63611 0.91540 0.91784 0.51304 0.94607 0.74386 1.22398 0.97518 1.00932 1.10130 0.91350 1.80452 1.78010 1.80223 0.22655 0.22902 0.22746 0.95344 0.63611 0.91540 0.91784 0.51304 0.94607 0.74386 1.22398 0.97516 1.00946 1.10000 0.91756 1.78593 1.79865 1.80229 0.22845 0.22720 0.22752 0.71183 0.87658 0.91560 0.60956 0.82242 0.95129 0.74386 1.22398 0.97516 1.00946 1.10000 0.91756 1.78593 1.79864 1.80229 0.22845 0.22720 0.22752 0.71186 0.87655 0.91560 0.60960 0.82238 0.95129 0.74126 1.22701 0.98134 1.00454 1.15799 0.81709 1.79816 1.78560 1.80580 0.20985 0.21284 0.20942 0.70932 0.53625 0.79501 0.45753 0.19553 0.78803 1.16024 0.82975 0.91332 0.96030 0.88109 1.02422 0.86162 0.13423 0.28568 0.33177 1.16024 0.82975 0.91332 0.96030 0.88111 1.02420 0.86162 0.13424 0.28566 0.33177 1.17436 0.81388 0.77120 0.30883 0.87907 0.89175 0.82126 -0.16453 -0.00825 0.20946 1.17436 0.81388 0.77120 0.30883 0.87907 0.89176 0.82126 -0.16450 -0.00829 0.20946 1.17437 0.81396 0.73321 0.69935 0.92059 0.78777 0.85863 0.08379 -0.05063 0.23801 1.17437 0.81396 0.73321 0.69935 0.92059 0.78777 0.85863 0.08379 -0.05063 0.23801 1.17442 0.81395 0.73573 0.68984 0.82291 0.87741 0.85089 -0.04675 -0.06059 0.24137 1.17442 0.81395 0.73573 0.68984 0.82292 0.87740 0.85089 -0.04675 -0.06059 0.24137 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl S N N C C C C C C 0.081098 0.081098 0.072661 0.072661 0.567421 -0.382210 -0.382210 0.302970 0.302970 -0.259050 -0.259051 -0.099179 -0.099179 0.00000 -9.20302188e-02 -4.18352119e-06 3.03698596e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2339 0.0000 0.0008 0.2339 -104.3541 -114.1631 -107.2706 0.0006 -0.0033 0.0007 4.2418 -5.5672 1.3254 0.0006 -0.0033 0.0007 -77.1667 0.0022 0.0071 -2.4611 -0.0035 0.0114 -21.5838 -0.0005 0.0009 -0.0015 -2707.1175 -2310.2485 -115.2316 -0.0004 0.0609 -0.0225 0.0066 0.1145 0.0052 -896.8691 -502.9188 -421.4366 0.0037 0.0307 -0.0047 0 -2575.5193349 3.679E-9 9.162E-4 3.1536702,-4.1390407,0.9853705,0.0004336,-0.0024725,0.0004923 C01 [X(C6Cl4N2S1)] -0.0920302 -0.0000042 0.0003037 @ -0.000300305 0.001167414 0.000001884 -0.000300176 -0.001167449 0.000002567 -0.000808876 0.000992989 0.000004112 -0.000808778 -0.000993086 0.000003908 0.001594464 0.000000114 -0.000043082 0.000969516 -0.002009501 0.000022493 0.000969216 0.002009578 0.000057782 -0.001982603 0.000221375 0.000020257 -0.001982521 -0.000221607 -0.000047120 0.000597744 -0.001218414 -0.000005304 0.000597540 0.001218479 -0.000006585 0.000727428 -0.000820164 -0.000007152 0.000727352 0.000820274 -0.000003760 273.9545999999999 AuxInfo=1/0/N:12,13,10,11,8,9,3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2/rA:13ClClClClSN2N2C3C3C3C3C3C3/rB:;;;;s5;s5;s6;s7s8;s1s8;s2s9;s3s10;s4s11s12;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000260192 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6Cl4N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.9545999999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2/rA:13ClClClClSN2N2C3C3C3C3C3C3/rB:;;;;s5;s5;s6;s7s8;s1s8;s2s9;s3s10;s4s11s12;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11086.inp" -scrdir="/scratch/" chk=000260192-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 000260192 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 35 32 14 14 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 0 2 2 0 0 0 0 0 0 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| 0.002010 0.000916 0.009181 0.003663 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.734581e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1271.8656124621 170 372 170 67 67 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 0 273.9545999999999 AuxInfo=1/0/N:12,13,10,11,8,9,3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2/rA:13ClClClClSN2N2C3C3C3C3C3C3/rB:;;;;s5;s5;s6;s7s8;s1s8;s2s9;s3s10;s4s11s12;/rC:;;;;;;;;;;;;; 0.000000 6.483683 0.000000 3.238187 5.588384 0.000000 5.588384 3.238188 3.199443 0.000000 4.866975 4.866972 6.617344 6.617343 0.000000 3.109986 5.181175 5.246638 6.000100 1.774847 0.000000 5.181175 3.109985 6.000099 5.246637 1.774846 2.648582 0.000000 2.783998 4.162933 4.100968 4.641658 2.522114 1.362123 2.401779 0.000000 4.162933 2.783998 4.641657 4.100968 2.522114 2.401780 1.362122 1.477458 0.000000 1.792907 4.691095 2.766242 4.114018 3.935458 2.480407 3.718720 1.435545 2.518521 0.000000 4.691096 1.792907 4.114018 2.766242 3.935458 3.718721 2.480406 2.518523 1.435545 2.898331 0.000000 2.795638 4.151079 1.798096 2.807047 4.903516 3.716247 4.202006 2.437986 2.844187 1.392893 2.479763 0.000000 4.151079 2.795638 2.807046 1.798096 4.903515 4.202008 3.716246 2.844188 2.437986 2.479763 1.392893 1.452240 0.000000 C6Cl4N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 273.9545999999999 AuxInfo=1/0/N:12,13,10,11,8,9,3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2/rA:13ClClClClSN2N2C3C3C3C3C3C3/rB:;;;;s5;s5;s6;s7s8;s1s8;s2s9;s3s10;s4s11s12;/rC:;;;;;;;;;;;;; 0.4862874 0.4194489 0.2252010 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= 4851 NPrTT= 22846 LenC2= 4022 LenP2D= 12592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.79D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 156 157 157 157 157 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -2575.31897763337 -2575.38766090485 -0.068683271480 -2575.44330461135 -0.055643706493 -2575.44003459802 0.003270013320 -2575.51513227500 -0.075097676977 -2575.51827073911 -0.003138464112 -2575.51897042522 -0.000699686109 -2575.51909688155 -0.000126456326 -2575.51910088625 -0.000004004703 -2575.51910102274 -0.000000136486 -2575.51933449671 -0.000233473970 -2575.51933486307 -0.000000366362 -2575.51933440989 0.000000453181 -2575.51933487846 -0.000000468567 -2575.51933489242 -0.000000013962 -2575.51933489310 -0.000000000686 -2575.51933489325 -0.000000000150 -2575.51933489326 -0.000000000006 -2575.51933489326 -0.000000000004 -2575.51933489 19 2.567812604415e+03 -8.646292918691e+03 2.231095366921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108247984. IVT= 107584 IEndB= 107584 NGot= 939524096 MDV= 833776133 LenX= 833776133 LenY= 833746792 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= 14535 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108144833. 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= 14535 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= 1.64D-14 2.38D-09 XBig12= 7.85D+02 2.23D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.64D-14 2.38D-09 XBig12= 6.40D+02 8.70D+00. 39 vectors produced by pass 2 Test12= 1.64D-14 2.38D-09 XBig12= 2.42D+00 2.79D-01. 39 vectors produced by pass 3 Test12= 1.64D-14 2.38D-09 XBig12= 8.45D-03 1.61D-02. 39 vectors produced by pass 4 Test12= 1.64D-14 2.38D-09 XBig12= 1.61D-05 6.68D-04. 28 vectors produced by pass 5 Test12= 1.64D-14 2.38D-09 XBig12= 2.73D-08 2.88D-05. 3 vectors produced by pass 6 Test12= 1.64D-14 2.38D-09 XBig12= 3.66D-12 2.99D-07. 2 vectors produced by pass 7 Test12= 1.64D-14 2.38D-09 XBig12= 4.28D-15 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 228 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.108 0.000 170.447 -0.015 -0.002 46.571 497.103 0.000 427.503 -0.038 -0.014 68.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT518S 2018-02-20T01:07:10.000+01:00 -100.74582 -100.74582 -100.74111 -100.74111 -88.20211 -14.07861 -14.07861 -10.02728 -10.02708 -10.02012 -10.02010 -10.00975 -10.00960 -9.22458 -9.22453 -9.21973 -9.21972 -7.80077 -7.05116 -7.05115 -7.04634 -7.04634 -7.03652 -7.03651 -7.03540 -7.03539 -7.03176 -7.03176 -7.03050 -7.03050 -5.82420 -5.81773 -5.81217 -0.96267 -0.88276 -0.86573 -0.83326 -0.82106 -0.79888 -0.77988 -0.72187 -0.69594 -0.62854 -0.59104 -0.57199 -0.52029 -0.48450 -0.47031 -0.44527 -0.44055 -0.41405 -0.41004 -0.39465 -0.38493 -0.37346 -0.33154 -0.32146 -0.32119 -0.31483 -0.31363 -0.30509 -0.29887 -0.29640 -0.28876 -0.27180 -0.26663 -0.23814 -0.15987 -0.10064 -0.08600 -0.07472 -0.07420 -0.04665 -0.03883 -0.01241 0.00215 0.05142 0.13637 0.15297 0.19137 0.20471 0.21867 0.22403 0.22746 0.29786 0.30278 0.30390 0.30543 0.31126 0.33135 0.34388 0.34485 0.37079 0.37100 0.37124 0.37534 0.38063 0.40210 0.42437 0.43417 0.45282 0.48429 0.48498 0.48944 0.50182 0.53154 0.53597 0.54419 0.56207 0.56939 0.58330 0.62982 0.62986 0.63297 0.65007 0.66655 0.68407 0.69229 0.69882 0.69919 0.71503 0.72376 0.77396 0.80556 0.81912 0.89995 0.91072 0.93396 0.93939 0.97289 1.04861 1.07550 1.12594 1.18743 1.24230 1.34462 1.34723 4.99348 5.04748 5.08555 5.80313 5.80944 5.83592 5.84389 5.84396 5.85570 5.86982 5.87154 5.88399 5.89122 5.90457 5.97048 7.21902 8.63040 8.79859 8.87563 8.92972 22.17022 22.48609 22.51857 22.58305 22.62383 22.72239 31.44856 31.46236 191.44305 217.51034 217.70430 217.79212 217.84609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl S N N C C C C C C 0.081098 0.081098 0.072661 0.072661 0.567421 -0.382210 -0.382210 0.302968 0.302971 -0.259050 -0.259052 -0.099179 -0.099179 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 Cl Cl S N N C C C C C C 0.081098 0.081098 0.072661 0.072661 0.567421 -0.382210 -0.382210 0.302968 0.302971 -0.259050 -0.259052 -0.099179 -0.099179 0.00000 -9.20309350e-02 1.92192760e-06 3.04317947e-04 2.04108459e+02 1.25720801e-05 1.70447357e+02 -1.45732023e-02 -2.04788602e-03 4.65707807e+01 -0.0027 -0.0021 0.0008 3.4645 6.1342 11.9608 63.8232 70.8724 142.2113 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 63.8158 70.8388 142.2110 158.2704 182.5586 189.3823 211.7157 214.4158 304.6204 313.2473 326.6836 351.5097 368.5687 450.5274 451.7291 571.1652 606.9120 619.5777 653.4117 665.1054 713.2638 750.6980 773.4749 792.1080 949.3360 951.6653 1203.9021 1234.3476 1266.4274 1417.4283 1419.0933 1467.5254 1559.3960 32.1792 31.3301 15.5794 15.0088 30.3736 28.4136 27.4062 34.5686 27.5468 13.8196 27.1718 28.1431 12.4686 13.7033 16.7793 15.2640 18.9560 12.1222 12.1448 14.0524 13.9048 13.1032 13.7158 12.0644 12.7891 12.5482 12.1392 12.3975 12.3907 12.2954 12.0584 12.0586 12.0162 0.0772 0.0926 0.1856 0.2215 0.5964 0.6004 0.7238 0.9364 1.5060 0.7990 1.7085 2.0488 0.9979 1.6388 2.0173 2.9339 4.1138 2.7417 3.0550 3.6625 4.1679 4.3507 4.8346 4.4599 6.7909 6.6957 10.3663 11.1291 11.7086 14.5544 14.3074 15.3009 17.2158 0.0046 0.0000 0.5572 0.0000 0.7016 0.0134 0.5161 0.0149 0.0998 0.7641 1.5174 2.6112 0.0000 10.9514 0.2189 13.3632 12.9490 3.6596 0.0000 21.0274 37.8255 52.6548 12.5671 0.0000 3.7897 1.4125 113.5902 119.3964 9.1155 58.2272 18.0216 6.0054 20.6622 17 17 17 17 16 7 7 6 6 6 6 6 6 0.00 0.00 0.53 0.00 0.00 0.53 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 -0.40 0.00 0.00 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