Gaussian 09 GINC-KIMIK2079 CBGUSER 000184123 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 259.9702609999999 0 1 AuxInfo=1/0/N:12,9,15,14,11,13,10,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,15.4/rA:25ClClP4OOO1NC3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s1s8;s8;s9;s2s11;s10;s13s14;s9;s9;s11;s12;s12;s12;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15698.inp" -scrdir="/scratch/" chk=000184123.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184123 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 35 35 31 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 5 7 7 8 8 9 9 9 10 11 11 12 12 12 13 14 14 15 10 13 4 5 6 7 8 9 24 25 10 11 12 16 17 14 13 18 19 20 21 15 15 22 23 1.7129 1.7225 1.698 1.6229 1.4673 1.7365 1.3674 1.4634 1.028 1.029 1.4119 1.4013 1.5161 1.1049 1.1084 1.3949 1.3958 1.0991 1.0959 1.1015 1.0982 1.3985 1.3984 1.0919 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 4 5 5 6 3 3 3 3 24 4 4 10 5 5 5 12 12 16 1 1 8 8 8 13 9 9 9 19 19 20 2 2 11 10 10 15 13 13 14 3 3 3 3 3 3 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 6 7 6 7 7 8 9 24 25 25 10 11 11 12 16 17 16 17 17 8 14 14 13 18 18 19 20 21 20 21 21 11 15 15 15 22 22 14 23 23 102.3709 116.7985 95.0364 113.9379 107.9002 118.254 120.4676 119.1979 117.7153 116.6034 108.373 114.803 124.4423 120.6503 105.1805 112.7192 103.5111 112.0769 112.6243 110.3513 119.2081 120.3746 120.4161 117.5438 121.769 120.6869 111.6507 110.5656 112.0795 107.7199 107.8337 106.7591 118.6215 118.6494 122.7286 119.6068 120.0636 120.3296 119.0512 120.554 120.3947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 5 6 7 4 6 7 4 4 5 5 6 6 3 3 3 3 3 4 4 11 11 4 4 10 10 5 5 5 16 16 16 17 17 17 1 1 8 8 8 8 18 18 2 2 11 11 10 10 22 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 4 5 5 5 7 7 7 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 8 8 8 9 9 9 24 25 24 25 24 25 10 11 12 16 17 1 14 1 14 13 18 13 18 19 20 21 19 20 21 19 20 21 15 22 15 22 2 15 2 15 14 23 14 23 13 23 13 23 74.7056 -50.4752 -175.7087 46.6617 173.7021 -52.8523 -16.9206 114.4806 87.8219 -140.7769 -141.058 -9.6568 -142.7309 40.9752 -125.967 -3.5685 115.6648 3.6441 -175.972 -179.9085 0.4754 176.0865 -3.7271 -0.0026 -179.8163 -159.6916 -39.7783 79.2041 77.4961 -162.5906 -43.6082 -47.6462 72.267 -168.7506 179.7193 -0.1632 -0.6691 179.4483 179.9817 -0.2787 -0.2026 179.5371 179.8261 -0.0362 0.0865 -179.7758 0.3917 -179.7458 -179.7261 0.1364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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 25 25 25 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= 7503 NPrTT= 36388 LenC2= 6657 LenP2D= 21040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.24D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00177 0.00446 0.00753 0.01576 0.02012 0.02041 0.02063 0.02109 0.02115 0.02123 0.02128 0.02131 0.02144 0.02172 0.02766 0.05565 0.05712 0.05795 0.06077 0.08838 0.11045 0.12521 0.13452 0.13850 0.14901 0.15557 0.15968 0.16001 0.16005 0.16031 0.16103 0.16299 0.16729 0.21364 0.22359 0.22485 0.23316 0.24297 0.24952 0.25007 0.25185 0.25542 0.27430 0.29370 0.31304 0.32161 0.32838 0.33404 0.33563 0.33721 0.33831 0.34103 0.34179 0.34313 0.34591 0.34828 0.37052 0.41195 0.42080 0.42917 0.43307 0.44217 0.45464 0.46027 0.46067 0.47799 0.52250 0.72026 RFO step: Lambda=-9.09359049D-08. 1 2 3 0.00200769 0.00000464 0.00000000 0.00000113 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.43132 3.43818 3.35231 3.25765 2.99269 3.22646 2.64848 2.83049 1.92629 1.92296 2.67578 2.67785 2.88245 2.09045 2.09224 2.65831 2.65638 2.06825 2.08984 2.08413 2.08396 2.66242 2.67020 2.06645 2.06499 1.79760 2.07363 1.63430 1.92708 1.93777 2.06215 2.15445 2.09620 2.08787 2.09910 2.06893 2.05918 2.13364 2.08911 1.84509 1.90145 1.89871 1.95569 1.95555 1.90520 2.08667 2.08692 2.10959 2.06728 2.09340 2.12250 1.91570 1.93330 1.93073 1.89605 1.89411 1.89308 2.06999 2.07500 2.13816 2.09331 2.09129 2.09857 2.06884 2.10993 2.10442 1.26093 -0.87491 -3.05773 0.99260 -3.05918 -0.73734 -0.12223 2.76693 1.71763 -1.67639 -2.31385 0.57532 -2.48672 0.70885 3.05554 -1.12286 0.95237 0.06498 -3.08043 -3.12916 0.00862 3.08895 -0.05718 0.00223 3.13928 3.13751 -1.05197 1.04783 1.06847 -3.12101 -1.02121 -1.08001 1.01369 3.11350 3.12681 -0.00858 -0.01096 3.13684 3.13970 -0.01104 0.00272 3.13518 3.14119 -0.00212 0.00876 -3.13454 0.00237 -3.13751 3.13774 -0.00215 -0.00002 0.00000 -0.00007 0.00009 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00007 -0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00006 -0.00001 0.00005 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 -0.00044 0.00039 0.00004 -0.00008 0.00003 -0.00030 -0.00001 -0.00002 -0.00001 0.00000 0.00007 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00024 0.00005 -0.00010 -0.00003 -0.00004 0.00035 -0.00016 0.00009 0.00004 0.00008 -0.00017 0.00010 0.00008 0.00004 0.00022 0.00017 -0.00005 -0.00021 -0.00014 0.00001 0.00004 -0.00005 -0.00006 0.00004 0.00002 0.00002 -0.00022 0.00012 -0.00002 0.00011 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00211 0.00217 0.00207 -0.00161 -0.00144 -0.00161 0.00015 0.00111 0.00005 0.00101 -0.00016 0.00080 -0.00207 -0.00236 0.00272 0.00280 0.00287 -0.00015 -0.00020 0.00013 0.00009 0.00018 0.00017 -0.00011 -0.00012 0.00201 0.00185 0.00178 0.00174 0.00159 0.00152 0.00212 0.00197 0.00190 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00012 0.00001 0.00007 -0.00004 -0.00009 0.00002 -0.00009 0.00002 -0.00004 0.00003 -0.00015 0.00012 0.00003 0.00003 -0.00002 0.00007 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00001 -0.00004 -0.00007 0.00012 0.00031 -0.00020 -0.00003 0.00007 -0.00001 -0.00024 0.00026 -0.00003 0.00009 -0.00011 -0.00009 -0.00001 0.00010 0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00007 -0.00006 -0.00005 0.00015 0.00003 -0.00002 -0.00006 -0.00006 -0.00004 0.00000 0.00004 0.00002 -0.00004 0.00002 -0.00004 0.00000 0.00004 0.00115 0.00122 0.00106 -0.00011 -0.00011 -0.00004 0.00083 0.00097 0.00075 0.00089 0.00072 0.00086 -0.00183 -0.00160 -0.00127 -0.00129 -0.00138 0.00020 0.00014 -0.00001 -0.00008 -0.00015 -0.00003 0.00009 0.00021 -0.00053 -0.00049 -0.00044 -0.00045 -0.00041 -0.00036 -0.00054 -0.00050 -0.00045 -0.00010 -0.00007 -0.00004 -0.00001 0.00004 0.00002 -0.00009 -0.00011 -0.00016 0.00002 -0.00013 0.00005 0.00014 -0.00004 0.00011 -0.00007 -0.00010 -0.00002 -0.00059 0.00051 0.00007 -0.00005 0.00001 -0.00023 -0.00002 -0.00002 0.00001 -0.00001 0.00005 0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00016 0.00029 0.00004 -0.00014 -0.00011 0.00008 0.00066 -0.00036 0.00007 0.00010 0.00007 -0.00041 0.00036 0.00005 0.00012 0.00012 0.00008 -0.00006 -0.00012 -0.00012 -0.00003 0.00007 -0.00003 -0.00006 0.00011 -0.00004 -0.00003 -0.00008 0.00015 -0.00004 0.00005 -0.00005 -0.00005 0.00000 0.00005 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00325 0.00339 0.00313 -0.00171 -0.00155 -0.00165 0.00098 0.00208 0.00080 0.00190 0.00057 0.00167 -0.00389 -0.00396 0.00146 0.00152 0.00149 0.00005 -0.00006 0.00012 0.00001 0.00003 0.00014 -0.00002 0.00009 0.00148 0.00136 0.00134 0.00130 0.00118 0.00116 0.00159 0.00147 0.00145 -0.00013 -0.00010 -0.00002 0.00001 0.00002 0.00005 -0.00009 -0.00007 -0.00004 0.00003 -0.00006 0.00000 0.00005 -0.00002 0.00002 -0.00005 3.43122 3.43817 3.35172 3.25816 2.99276 3.22641 2.64849 2.83026 1.92626 1.92294 2.67579 2.67785 2.88250 2.09047 2.09226 2.65831 2.65639 2.06826 2.08983 2.08415 2.08395 2.66240 2.67019 2.06645 2.06499 1.79743 2.07392 1.63433 1.92694 1.93766 2.06223 2.15511 2.09583 2.08793 2.09920 2.06900 2.05878 2.13400 2.08916 1.84521 1.90157 1.89879 1.95563 1.95543 1.90508 2.08664 2.08698 2.10955 2.06721 2.09351 2.12245 1.91567 1.93322 1.93088 1.89601 1.89416 1.89303 2.06994 2.07500 2.13821 2.09333 2.09126 2.09858 2.06881 2.10994 2.10444 1.26418 -0.87152 -3.05460 0.99089 -3.06072 -0.73900 -0.12125 2.76901 1.71843 -1.67449 -2.31328 0.57698 -2.49061 0.70489 3.05700 -1.12135 0.95386 0.06503 -3.08049 -3.12904 0.00862 3.08898 -0.05704 0.00221 3.13937 3.13899 -1.05061 1.04917 1.06977 -3.11983 -1.02005 -1.07843 1.01516 3.11494 3.12668 -0.00868 -0.01098 3.13684 3.13972 -0.01099 0.00263 3.13511 3.14116 -0.00208 0.00870 -3.13454 0.00242 -3.13753 3.13775 -0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000018 0.006117 0.002007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.521107e-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 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 5 7 7 8 8 9 9 9 10 11 11 12 12 12 13 14 14 15 10 13 4 5 6 7 8 9 24 25 10 11 12 16 17 14 13 18 19 20 21 15 15 22 23 1.8158 1.8194 1.774 1.7239 1.5837 1.7074 1.4015 1.4978 1.0193 1.0176 1.416 1.4171 1.5253 1.1062 1.1072 1.4067 1.4057 1.0945 1.1059 1.1029 1.1028 1.4089 1.413 1.0935 1.0927 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 4 5 5 6 3 3 3 3 24 4 4 10 5 5 5 12 12 16 1 1 8 8 8 13 9 9 9 19 19 20 2 2 11 10 10 15 13 13 14 3 3 3 3 3 3 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 6 7 6 7 7 8 9 24 25 25 10 11 11 12 16 17 16 17 17 8 14 14 13 18 18 19 20 21 20 21 21 11 15 15 15 22 22 14 23 23 102.9947 118.8103 93.6384 110.4134 111.0261 118.1522 123.4407 120.1032 119.6261 120.2694 118.5409 117.9826 122.2484 119.6973 105.7159 108.9452 108.7883 112.0529 112.0448 109.1599 119.5576 119.5715 120.8706 118.4462 119.943 121.6102 109.7616 110.77 110.6229 108.6355 108.5246 108.4658 118.6015 118.8887 122.5078 119.9377 119.8222 120.2392 118.5356 120.8901 120.5742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D48 D49 5 6 7 4 6 7 4 4 5 5 6 6 3 3 3 3 3 4 4 11 11 4 4 10 10 5 5 5 16 16 16 17 17 17 1 1 8 8 8 8 18 18 2 2 11 11 10 10 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 4 5 5 5 7 7 7 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 8 8 8 9 9 9 24 25 24 25 24 25 10 11 12 16 17 1 14 1 14 13 18 13 18 19 20 21 19 20 21 19 20 21 15 22 15 22 2 15 2 15 14 23 14 23 13 23 13 72.2457 -50.1284 -175.1949 56.8718 -175.2779 -42.2467 -7.0033 158.5336 98.4129 -96.0502 -132.5737 32.9632 -142.4783 40.6141 175.0694 -64.3352 54.5666 3.7232 -176.4956 -179.2875 0.4936 176.9839 -3.2762 0.1278 179.8676 179.7662 -60.2734 60.0364 61.2188 -178.8208 -58.511 -61.8801 58.0803 178.3901 179.1531 -0.4914 -0.628 179.7275 179.8913 -0.6323 0.156 179.6324 179.977 -0.1212 0.5021 -179.5961 0.136 -179.7661 179.779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.9702609999999 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139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22405 0.97440 1.00965 1.08814 0.92311 1.79903 1.79282 1.79716 0.22711 0.22790 0.22743 0.88161 0.79959 0.85666 0.85165 0.74070 0.81297 0.74381 1.22404 0.97437 1.00991 1.08839 0.92551 1.79889 1.79277 1.79730 0.22723 0.22790 0.22747 0.87892 0.79915 0.85746 0.85224 0.74031 0.82949 0.74218 1.22742 0.95261 1.02855 1.02313 0.16775 1.82978 1.83176 1.83362 0.16540 0.16516 0.16464 0.56866 0.58420 0.59688 0.31547 0.22973 0.18263 1.13225 0.85945 0.92721 0.93970 1.02348 1.17327 1.27945 0.26557 0.45473 0.49416 1.13230 0.85942 0.92925 0.95704 1.29064 1.16611 1.00189 0.49558 0.41365 0.23555 1.13252 0.85914 0.95792 0.99380 1.17102 1.14287 1.09280 0.46218 0.40481 0.37461 1.15923 0.83125 0.81698 0.83762 1.13233 0.96516 1.01404 0.51547 0.29662 0.32203 1.17435 0.81396 0.77297 0.22512 0.78171 0.88504 0.89927 0.01127 0.00640 -0.08973 1.17443 0.81419 0.75288 0.59734 0.96288 0.89935 0.72080 0.16572 0.14015 0.02112 1.17429 0.81392 0.74361 0.66406 0.92039 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0 259.9702609999999 AuxInfo=1/0/N:12,9,15,14,11,13,10,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,15.4/rA:25ClClP4OOO1NC3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s1s8;s8;s9;s2s11;s10;s13s14;s9;s9;s11;s12;s12;s12;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423226 0.000000 4.535769 5.808174 0.000000 2.990263 5.247996 1.773966 0.000000 4.622690 6.278268 1.723875 2.737516 0.000000 5.804887 5.276284 1.583665 2.891830 2.717382 0.000000 4.897743 7.296672 1.707370 2.538991 2.828236 2.823933 0.000000 2.799747 4.098414 2.802038 1.401517 3.405754 3.487879 3.910217 0.000000 4.155144 7.286265 2.793809 3.237088 1.497831 4.108671 3.270403 3.944694 0.000000 1.815775 4.607546 3.994209 2.414839 4.264054 4.868033 4.888239 1.415959 4.372026 0.000000 4.120747 2.781165 3.280829 2.468151 3.947427 3.298289 4.663742 1.417060 4.844202 2.449716 0.000000 5.214697 7.941635 4.055550 4.622999 2.409940 5.099640 4.664705 5.090401 1.525326 5.394898 5.815588 0.000000 4.603836 1.819409 4.651583 3.727316 5.094930 4.596377 6.047701 2.425222 5.882302 2.788138 1.405694 6.677421 0.000000 2.792315 4.100261 5.191732 3.713063 5.362211 5.830432 6.233912 2.455167 5.524840 1.406719 2.839900 6.339483 2.425605 0.000000 4.111988 2.787827 5.472385 4.237834 5.726650 5.728385 6.739403 2.838466 6.201873 2.441189 2.467714 6.936819 1.408891 1.413007 0.000000 3.102132 6.941991 3.061763 2.851660 2.131455 4.476397 3.571626 3.367189 1.106216 3.497433 4.456287 2.194858 5.377729 4.645890 5.487765 0.000000 4.538671 8.105654 2.983868 3.551615 2.130146 4.381971 2.844552 4.542378 1.107163 5.006068 5.530155 2.195481 6.676811 6.271962 7.023946 1.803739 0.000000 4.980111 2.926942 2.967901 2.722198 3.846448 2.502582 4.407273 2.180409 5.002816 3.441897 1.094472 5.971168 2.187832 3.934364 3.461763 4.845192 5.610727 0.000000 5.347136 8.791339 4.925072 5.287190 3.387640 6.099824 5.307010 5.758414 2.165711 5.842786 6.625442 1.105897 7.428330 6.767447 7.519216 2.542471 2.547114 6.888150 0.000000 6.194652 8.439425 4.281655 5.211469 2.657081 5.121486 4.813240 5.792551 2.176249 6.280563 6.386347 1.102876 7.321552 7.250105 7.735676 3.108990 2.536843 6.366581 1.794108 0.000000 5.242183 7.332425 4.330857 4.761938 2.652835 5.195570 5.268854 4.928530 2.174321 5.166309 5.485081 1.102783 6.164844 5.909271 6.381406 2.536854 3.108299 5.702755 1.792784 1.789670 0.000000 2.915655 4.966812 6.117784 4.582211 6.169473 6.866984 7.046637 3.442359 6.120283 2.169018 3.933378 6.845447 3.422801 1.093518 2.179146 5.145045 6.848554 5.027829 7.122835 7.830241 6.404867 0.000000 4.974328 2.923260 6.537038 5.330423 6.726584 6.709416 7.829909 3.931186 7.183194 3.434886 3.454758 7.809726 2.181712 2.182077 1.092745 6.455446 8.044072 4.361786 8.359473 8.618181 7.167105 2.519547 0.000000 4.379827 7.567688 2.382200 2.491116 3.435001 3.627877 1.019348 3.881491 3.550899 4.644158 4.845843 5.033218 6.171981 6.028782 6.696693 3.589409 3.051127 4.773597 5.519219 5.341545 5.661391 6.745068 7.785350 0.000000 5.906727 7.964145 2.387912 3.499277 3.423236 3.077160 1.017587 4.838234 3.935685 5.881632 5.450198 5.188204 6.852881 7.208912 7.641193 4.415715 3.375999 5.038687 5.841689 5.134862 5.862118 8.045846 8.725427 1.750926 0.000000 0.5014578 0.2809613 0.2227033 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= 189 189 189 189 189 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 36388 LenC2= 6535 LenP2D= 20268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.05D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1851.10227193937 -1850.99872476852 0.103547170847 -1851.37071563144 -0.371990862918 -1850.38889026124 0.981825370193 -1851.53164711962 -1.142756858378 -1851.59929615592 -0.067649036302 -1851.60450121614 -0.005205060221 -1851.60475976042 -0.000258544271 -1851.60481354142 -0.000053781003 -1851.60481653620 -0.000002994781 -1851.60489275667 -0.000076220470 -1851.60489281727 -0.000000060600 -1851.60489294789 -0.000000130615 -1851.60489326912 -0.000000321237 -1851.60489328577 -0.000000016645 -1851.60489328696 -0.000000001191 -1851.60489328706 -0.000000000104 -1851.60489328706 0.000000000002 -1851.60489329 18 1.846562542817e+03 -7.235758751505e+03 2.108512999504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66889116e-01 -1.30163955e+00 1.06363085e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 15 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.020674439 -0.035907652 0.026953881 -0.021468326 0.032248515 -0.024817678 0.045057064 -0.089374797 0.041376542 -0.000529350 -0.016621118 -0.001714951 0.006835084 0.021518714 0.018084269 -0.023380743 0.079353796 -0.101128025 -0.002014435 -0.011206693 -0.012621080 -0.020569632 -0.003650315 0.011370411 0.014461528 0.006870669 0.016136974 -0.018056819 0.024105913 -0.019608191 0.004619819 0.002579793 -0.007344143 -0.004702866 0.002971986 0.008231425 0.009895509 -0.016484179 0.014986809 -0.004738589 -0.002116836 0.006154099 -0.006815949 0.000783280 0.003176798 0.000241999 0.000389186 -0.000120265 -0.003400238 -0.003872393 0.004023178 -0.000095198 -0.002761736 0.003339894 0.002035311 -0.002720798 0.005613324 0.003703893 0.000980070 -0.000822157 -0.001997157 -0.001751111 -0.001149123 -0.000436445 -0.000588359 0.001222391 -0.002113778 0.000879891 0.000155314 -0.000535035 0.005154031 0.006181732 0.003329912 0.009220143 0.002318569 0.101128025 0.022609503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1851.64672376391 -1851.64674794191 -0.000024177997 -1851.64674705498 0.000000886925 -1851.64674824907 -0.000001194086 -1851.64674826663 -0.000000017561 -1851.64674829866 -0.000000032030 -1851.64674830027 -0.000000001614 -1851.64674830031 -0.000000000040 -1851.64674830032 -0.000000000002 -1851.64674830 9 1.845206815251e+03 -7.101237807174e+03 2.042386810019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719703 -100.709497 -76.528605 -18.821353 -18.801472 -18.758738 -14.029827 -10.002988 -9.983098 -9.981981 -9.965685 -9.940782 -9.935214 -9.933945 -9.899464 -9.198505 -9.188485 -7.024486 -7.014408 -7.010607 -7.009927 -7.000479 -7.000033 -6.497444 -4.714617 -4.713178 -4.712957 -0.998032 -0.951959 -0.898956 -0.835372 -0.826834 -0.802201 -0.758089 -0.708414 -0.699679 -0.671304 -0.614517 -0.579604 -0.567982 -0.543714 -0.511233 -0.485292 -0.479816 -0.466084 -0.455772 -0.432070 -0.417836 -0.403261 -0.400017 -0.395826 -0.372537 -0.361960 -0.357547 -0.352443 -0.347332 -0.333632 -0.326946 -0.317179 -0.304334 -0.282362 -0.277922 -0.274983 -0.271804 -0.270872 -0.252569 -0.245432 -0.238860 -0.221841 -0.072727 -0.061084 -0.051944 -0.035088 -0.019620 -0.011062 0.028419 0.052824 0.069651 0.079090 0.093893 0.102696 0.104437 0.113320 0.127225 0.136508 0.148759 0.159891 0.161781 0.166425 0.176784 0.182340 0.184956 0.214022 0.217245 0.244100 0.255822 0.265848 0.274994 0.280436 0.283953 0.304659 0.317412 0.326757 0.331859 0.343608 0.354087 0.366974 0.371785 0.376247 0.382981 0.392488 0.396698 0.406848 0.415004 0.425890 0.434297 0.444401 0.457940 0.464132 0.484326 0.498746 0.513002 0.545481 0.550911 0.586663 0.587877 0.611670 0.631944 0.642723 0.658108 0.681526 0.688493 0.695388 0.707442 0.723331 0.745427 0.763210 0.776510 0.792519 0.813462 0.838474 0.842604 0.868104 0.883972 0.909819 0.924281 0.930497 0.955462 0.978250 0.992507 1.009520 1.018247 1.064458 1.068779 1.074262 1.080120 1.110344 1.148038 1.166522 1.187689 1.206543 1.252846 1.301241 1.397950 1.542479 1.585684 1.741389 4.618003 4.646528 4.725252 5.868377 5.872919 5.892954 5.899670 5.905474 5.909160 6.212378 8.766646 8.839322 22.224514 22.482297 22.491724 22.549487 22.610971 22.620325 22.651322 22.749534 31.399019 41.457030 41.486518 41.538192 166.565453 217.665033 217.744618 137.016930 137.016882 106.133608 29.116380 29.117452 29.118513 22.047025 15.957028 15.955488 15.956539 15.960020 15.955060 15.955013 15.953468 15.956605 21.398408 21.398120 20.479105 20.478896 20.497661 20.498261 20.497629 20.497789 15.609868 14.676042 14.677841 14.674167 2.500612 2.626692 2.761157 2.000560 2.009407 2.534494 2.602560 1.736869 1.609803 2.360046 1.954045 1.635821 1.605006 1.923578 1.572255 1.596173 1.650514 1.581232 1.537529 1.141251 1.461821 1.949549 1.517979 2.035147 1.588172 1.630581 1.398782 1.813211 1.645342 1.246331 1.793360 2.112082 2.011012 2.398530 2.098938 2.361362 2.076337 2.020105 2.234471 2.011626 1.747047 1.912220 2.439213 1.832940 2.315167 2.625803 2.845037 2.585194 2.248045 2.230325 1.869636 1.888831 1.360001 1.626864 1.321661 1.407873 1.712174 1.388641 1.724042 1.351057 1.887886 1.435899 1.074520 1.218910 1.329023 1.457681 1.374695 1.246765 1.360379 1.453551 1.272146 1.284665 1.410399 1.656767 1.757545 1.525551 2.162532 1.642153 1.516843 2.069002 2.135758 1.936266 2.041774 2.567629 2.010586 2.054223 1.972249 2.503453 2.143821 2.116721 2.095876 2.016804 1.994152 2.517791 2.604726 2.335150 2.442931 3.318015 2.157835 2.254512 3.116888 2.596195 2.612836 3.018311 3.067033 2.777143 2.766471 2.840435 2.768774 2.672045 2.856667 2.857838 2.705492 2.754548 2.850942 2.983637 3.003316 3.052532 3.038201 3.005476 2.963971 3.019508 3.088478 2.900309 3.185428 2.707725 2.843848 2.693297 2.887523 2.963538 3.512984 3.146494 3.017105 3.375767 2.769841 2.799476 3.046879 5.008800 5.066037 5.390610 11.464752 11.490144 11.528791 16.524022 16.521420 16.565752 16.549910 16.569248 16.534705 25.380852 34.846636 34.876490 57.407119 57.404952 57.405413 57.406842 57.383848 57.392613 57.396717 57.383589 80.075960 105.849009 105.847944 105.841979 431.428813 561.884202 561.971689 1.845206815251D+03 PT3620.900S 2017-10-14T11:23:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl P O O O N C C C C C C C C H H H H H H H H H H 0.022216 0.004842 1.390464 -0.549250 -0.481417 -0.591673 -0.890738 0.519634 -0.248864 -0.404422 -0.261470 -0.668986 -0.137065 -0.179177 -0.233062 0.223509 0.238669 0.323261 0.214647 0.247731 0.245073 0.260309 0.261464 0.346984 0.347320 0.00000 -18.75874 -14.02983 -10.00299 -9.98310 -9.98198 -9.96568 -9.94078 -9.93521 -9.93394 -9.89946 -9.19850 -9.18848 -7.02449 -7.01441 -7.01061 -7.00993 -7.00048 -7.00003 -6.49744 -4.71462 -4.71318 -4.71296 -0.99803 -0.95196 -0.89896 -0.83537 -0.82683 -0.80220 -0.75809 -0.70841 -0.69968 -0.67130 -0.61452 -0.57960 -0.56798 -0.54371 -0.51123 -0.48529 -0.47982 -0.46608 -0.45577 -0.43207 -0.41784 -0.40326 -0.40002 -0.39583 -0.37254 -0.36196 -0.35755 -0.35244 -0.34733 -0.33363 -0.32695 -0.31718 -0.30433 -0.28236 -0.27792 -0.27498 -0.27180 -0.27087 -0.25257 -0.24543 -0.23886 -0.22184 -0.07273 -0.06108 -0.05194 -0.03509 -0.01962 -0.01106 0.02842 0.05282 0.06965 0.07909 0.09389 0.10270 0.10444 0.11332 0.12723 0.13651 0.14876 0.15989 0.16178 0.16643 0.17678 0.18234 0.18496 0.21402 0.21725 0.24410 0.25582 0.26585 0.27499 0.28044 0.28395 0.30466 0.31741 0.32676 0.33186 0.34361 0.35409 0.36697 0.37179 0.37625 0.38298 0.39249 0.39670 0.40685 0.41500 0.42589 0.43430 0.44440 0.45794 0.46413 0.48433 0.49875 0.51300 0.54548 0.55091 0.58666 0.58788 0.61167 0.63194 0.64272 0.65811 0.68153 0.68849 0.69539 0.70744 0.72333 0.74543 0.76321 0.77651 0.79252 0.81346 0.83847 0.84260 0.86810 0.88397 0.90982 0.92428 0.93050 0.95546 0.97825 0.99251 1.00952 1.01825 1.06446 1.06878 1.07426 1.08012 1.11034 1.14804 1.16652 1.18769 1.20654 1.25285 1.30124 1.39795 1.54248 1.58568 1.74139 4.61800 4.64653 4.72525 5.86838 5.87292 5.89295 5.89967 5.90547 5.90916 6.21238 8.76665 8.83932 22.22451 22.48230 22.49172 22.54949 22.61097 22.62033 22.65132 22.74953 31.39902 41.45703 41.48652 41.53819 166.56545 217.66503 217.74462 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 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0.05368 0.12422 0.01000 0.04086 -0.00166 0.01900 0.12734 0.10983 -0.01412 -0.23835 -0.60373 -0.52395 0.17577 0.15847 -0.07561 0.32023 0.11677 0.31109 -0.26018 -0.09364 -0.47831 -0.11832 0.40399 -0.15364 -0.11358 0.03170 -0.04370 -0.21246 0.02737 -0.17659 -0.12234 0.27494 0.73324 -0.40110 0.27658 0.35798 -0.49395 1.05513 0.39075 -0.58094 -0.42196 -1.50482 -0.71359 -0.91737 -0.13860 -0.24530 -0.00324 -0.10725 -0.00227 0.15370 -0.41176 0.06435 -0.01542 -0.02895 0.01086 -0.14649 0.32352 -0.11443 -0.24104 -0.08798 -0.07837 -0.37923 -0.04210 0.30378 0.05886 -0.13352 0.02574 -0.01188 -0.01436 0.00225 0.00809 -0.00389 0.00069 -0.13717 0.02216 0.02042 0.01297 0.00602 0.01777 -0.00011 -0.00729 -0.00799 0.00147 -0.00527 -0.05245 0.02794 -0.03478 0.02235 -0.02919 0.00449 0.00417 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97467 1.01021 1.08985 0.92534 1.79938 1.79169 1.79631 0.22751 0.22842 0.22798 0.88095 0.77989 0.83981 0.89100 0.76130 0.83918 0.74384 1.22401 0.97467 1.01028 1.08975 0.92935 1.79915 1.79154 1.79674 0.22753 0.22838 0.22795 0.87826 0.77866 0.84500 0.88603 0.75614 0.85377 0.74224 1.22734 0.95382 1.02754 1.03515 0.22688 1.82835 1.82978 1.83087 0.16619 0.16537 0.16472 0.53698 0.56170 0.57482 0.33819 0.17707 0.21354 1.13235 0.85940 0.93400 0.94626 0.98965 1.14884 1.28734 0.28804 0.46059 0.51230 1.13249 0.85929 0.94227 0.96679 1.28234 1.13504 0.96788 0.49988 0.43099 0.26345 1.13274 0.85901 0.96987 1.00738 1.16484 1.09394 1.05149 0.48234 0.41690 0.40464 1.15906 0.83151 0.80129 0.82053 1.02875 0.95913 1.17009 0.37596 0.29646 0.52536 1.17442 0.81402 0.77241 0.25980 0.76317 0.88763 0.88554 -0.01070 -0.00348 -0.07843 1.17446 0.81420 0.75037 0.61030 0.95834 0.87450 0.73390 0.17208 0.10973 0.02672 1.17443 0.81395 0.73999 0.70963 0.91034 0.80508 0.83842 0.11653 0.10873 0.12014 1.17432 0.81406 0.75040 0.54207 0.89924 0.85919 0.88007 -0.00130 0.15259 0.21178 1.17422 0.81437 0.72749 0.67856 0.93538 0.89686 0.88582 0.22995 0.16105 0.15222 1.17450 0.81397 0.75030 0.65006 0.90334 0.79193 0.83955 -0.01738 0.08740 0.09107 1.17439 0.81411 0.75624 0.51014 0.88974 0.85385 0.87081 0.00200 0.13152 0.18405 1.17437 0.81413 0.75287 0.52481 0.93402 0.84464 0.84208 0.16996 0.10599 0.07479 0.51316 0.25257 0.51346 0.26761 0.49995 0.17997 0.50648 0.28429 0.50818 0.25824 0.50794 0.25360 0.51005 0.22856 0.51018 0.22647 0.47772 0.13623 0.48072 0.14740 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl P O O O N C C C C C C C C H H H H H H H H H H -0.031331 -0.041039 1.399432 -0.558768 -0.480424 -0.583138 -0.968139 0.535614 -0.224606 -0.337235 -0.282429 -0.655919 -0.084749 -0.186853 -0.237655 0.234264 0.218928 0.320086 0.209234 0.233577 0.238470 0.261393 0.263346 0.386056 0.371886 0.00000 7.97960657e-01 -1.35180585e+00 1.16233328e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0282 -3.4359 2.9544 4.9646 -89.9185 -116.6394 -110.2037 -6.9168 -2.6529 7.5139 15.6687 -11.0522 -4.6165 -6.9168 -2.6529 7.5139 61.3665 -50.9062 50.8493 15.8857 -46.5484 23.0003 22.3694 -24.0940 14.2330 16.3339 -3347.3158 -1293.0794 -1509.5429 91.6959 -397.5896 92.7852 301.2049 -204.8358 309.4185 -842.0879 -805.1931 -471.9658 141.5088 -78.9132 23.8805 0 -1851.6467483 9.625E-9 3.193E-5 11.6492938,-8.2170154,-3.4322784,-5.1425041,-1.9723972,5.5864106 C01 [X(C8H10Cl2N1O3P1)] 0.7979607 -1.3518058 1.1623333 @ 0.000001246 0.000006085 -0.000020294 -0.000007237 0.000006970 0.000013494 -0.000075332 -0.000118548 -0.000099741 0.000060572 0.000073982 0.000092032 0.000006736 0.000032432 0.000064891 -0.000000126 0.000043982 -0.000013838 -0.000010088 0.000013993 -0.000008281 0.000008960 0.000017718 -0.000098627 0.000016525 0.000006264 0.000020748 -0.000002537 -0.000053010 0.000017568 0.000004315 0.000014036 0.000030850 0.000001451 -0.000038489 -0.000010049 -0.000005855 -0.000013973 0.000018655 0.000004780 -0.000007307 -0.000006637 -0.000009309 0.000001002 0.000010273 -0.000005071 -0.000000926 0.000003441 -0.000001363 0.000008244 -0.000020823 -0.000015165 0.000012318 0.000000194 0.000001311 -0.000010682 0.000001366 -0.000000843 0.000006823 0.000014453 0.000005182 -0.000004140 0.000010813 0.000007755 -0.000016819 -0.000000525 0.000000315 -0.000008480 0.000006445 0.000017903 0.000016186 -0.000010398 -0.000004125 0.000012338 -0.000016010 259.9702609999999 AuxInfo=1/0/N:12,9,15,14,11,13,10,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,15.4/rA:25ClClP4OOO1NC3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s1s8;s8;s9;s2s11;s10;s13s14;s9;s9;s11;s12;s12;s12;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000184123 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H10Cl2NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.9702609999999 0 1 AuxInfo=1/0/N:12,9,15,14,11,13,10,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,15.4/rA:25ClClP4OOO1NC3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s1s8;s8;s9;s2s11;s10;s13s14;s9;s9;s11;s12;s12;s12;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16537.inp" -scrdir="/scratch/" chk=000184123-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 000184123 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 35 35 31 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000059 0.090850 0.033803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.923503e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1361.9973793323 194 436 194 69 69 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.9702609999999 AuxInfo=1/0/N:12,9,15,14,11,13,10,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,15.4/rA:25ClClP4OOO1NC3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s1s8;s8;s9;s2s11;s10;s13s14;s9;s9;s11;s12;s12;s12;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423227 0.000000 4.535769 5.808174 0.000000 2.990263 5.247997 1.773965 0.000000 4.622691 6.278268 1.723875 2.737516 0.000000 5.804888 5.276284 1.583666 2.891830 2.717382 0.000000 4.897744 7.296673 1.707370 2.538991 2.828237 2.823933 0.000000 2.799748 4.098414 2.802037 1.401518 3.405754 3.487879 3.910217 0.000000 4.155144 7.286265 2.793809 3.237088 1.497832 4.108672 3.270403 3.944695 0.000000 1.815776 4.607546 3.994209 2.414840 4.264055 4.868033 4.888239 1.415960 4.372027 0.000000 4.120748 2.781165 3.280829 2.468151 3.947427 3.298289 4.663742 1.417060 4.844203 2.449716 0.000000 5.214697 7.941636 4.055550 4.622999 2.409940 5.099640 4.664705 5.090402 1.525326 5.394898 5.815588 0.000000 4.603837 1.819409 4.651582 3.727317 5.094929 4.596377 6.047702 2.425222 5.882302 2.788138 1.405693 6.677421 0.000000 2.792315 4.100261 5.191731 3.713063 5.362211 5.830432 6.233912 2.455167 5.524840 1.406719 2.839900 6.339483 2.425606 0.000000 4.111989 2.787826 5.472385 4.237834 5.726650 5.728385 6.739403 2.838466 6.201873 2.441189 2.467714 6.936819 1.408891 1.413007 0.000000 3.102131 6.941991 3.061762 2.851659 2.131455 4.476397 3.571625 3.367189 1.106216 3.497433 4.456287 2.194858 5.377729 4.645890 5.487765 0.000000 4.538672 8.105654 2.983868 3.551614 2.130146 4.381971 2.844552 4.542379 1.107163 5.006069 5.530156 2.195481 6.676811 6.271962 7.023947 1.803739 0.000000 4.980112 2.926942 2.967901 2.722198 3.846448 2.502582 4.407273 2.180409 5.002816 3.441897 1.094472 5.971168 2.187832 3.934364 3.461763 4.845192 5.610727 0.000000 5.347136 8.791340 4.925072 5.287190 3.387640 6.099824 5.307010 5.758414 2.165710 5.842787 6.625443 1.105896 7.428330 6.767448 7.519217 2.542472 2.547115 6.888150 0.000000 6.194652 8.439425 4.281656 5.211469 2.657081 5.121487 4.813240 5.792551 2.176249 6.280564 6.386347 1.102876 7.321552 7.250105 7.735676 3.108990 2.536844 6.366581 1.794108 0.000000 5.242183 7.332426 4.330857 4.761938 2.652835 5.195571 5.268855 4.928530 2.174322 5.166310 5.485081 1.102784 6.164844 5.909272 6.381406 2.536854 3.108300 5.702755 1.792785 1.789670 0.000000 2.915655 4.966813 6.117783 4.582211 6.169473 6.866984 7.046637 3.442359 6.120283 2.169017 3.933378 6.845448 3.422801 1.093518 2.179147 5.145045 6.848554 5.027829 7.122836 7.830241 6.404867 0.000000 4.974329 2.923260 6.537038 5.330424 6.726584 6.709417 7.829909 3.931186 7.183194 3.434885 3.454758 7.809727 2.181712 2.182077 1.092745 6.455446 8.044072 4.361786 8.359473 8.618181 7.167105 2.519547 0.000000 4.379827 7.567688 2.382200 2.491116 3.435002 3.627877 1.019348 3.881491 3.550899 4.644159 4.845843 5.033218 6.171981 6.028782 6.696694 3.589409 3.051126 4.773597 5.519219 5.341546 5.661392 6.745068 7.785350 0.000000 5.906727 7.964144 2.387912 3.499276 3.423236 3.077159 1.017586 4.838234 3.935685 5.881632 5.450198 5.188204 6.852881 7.208911 7.641193 4.415715 3.375999 5.038687 5.841689 5.134863 5.862119 8.045846 8.725427 1.750926 0.000000 C8H10Cl2NO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.9702609999999 AuxInfo=1/0/N:12,9,15,14,11,13,10,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,15.4/rA:25ClClP4OOO1NC3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s5;s1s8;s8;s9;s2s11;s10;s13s14;s9;s9;s11;s12;s12;s12;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.5014578 0.2809612 0.2227033 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= 7503 NPrTT= 36388 LenC2= 6535 LenP2D= 20268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.05D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1851.14397283661 -1850.80025247284 0.343720363769 -1851.22963915549 -0.429386682643 -1850.56753205061 0.662107104877 -1851.62850744155 -1.060975390943 -1851.63231405683 -0.003806615275 -1851.64614267480 -0.013828617969 -1851.64657429686 -0.000431622059 -1851.64662544435 -0.000051147491 -1851.64662988848 -0.000004444133 -1851.64675212936 -0.000122240875 -1851.64675193092 0.000000198431 -1851.64675221872 -0.000000287801 -1851.64675247011 -0.000000251381 -1851.64675251926 -0.000000049155 -1851.64675252094 -0.000000001681 -1851.64675252105 -0.000000000112 -1851.64675252102 0.000000000028 -1851.64675252103 -0.000000000005 -1851.64675252 19 1.845206713371e+03 -7.101237590149e+03 2.042386744925e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613061. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.11D-14 1.28D-09 XBig12= 2.91D+02 7.93D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.11D-14 1.28D-09 XBig12= 7.32D+01 1.35D+00. 75 vectors produced by pass 2 Test12= 1.11D-14 1.28D-09 XBig12= 4.76D-01 1.22D-01. 75 vectors produced by pass 3 Test12= 1.11D-14 1.28D-09 XBig12= 7.29D-04 2.92D-03. 62 vectors produced by pass 4 Test12= 1.11D-14 1.28D-09 XBig12= 1.92D-07 3.46D-05. 11 vectors produced by pass 5 Test12= 1.11D-14 1.28D-09 XBig12= 1.86D-11 4.89D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.28D-09 XBig12= 3.26D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.032 -15.842 158.341 17.650 2.106 96.564 296.726 -47.703 322.924 50.195 -4.160 156.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1272.200S 2017-10-14T11:29:15.000+02:00 -100.71969 -100.70950 -76.52861 -18.82134 -18.80146 -18.75875 -14.02982 -10.00298 -9.98310 -9.98198 -9.96569 -9.94079 -9.93521 -9.93395 -9.89947 -9.19850 -9.18849 -7.02448 -7.01441 -7.01060 -7.00992 -7.00049 -7.00004 -6.49745 -4.71462 -4.71318 -4.71296 -0.99803 -0.95196 -0.89896 -0.83537 -0.82683 -0.80220 -0.75809 -0.70841 -0.69968 -0.67130 -0.61452 -0.57961 -0.56798 -0.54371 -0.51123 -0.48529 -0.47982 -0.46609 -0.45577 -0.43207 -0.41784 -0.40326 -0.40001 -0.39583 -0.37254 -0.36196 -0.35755 -0.35244 -0.34733 -0.33363 -0.32694 -0.31718 -0.30433 -0.28235 -0.27792 -0.27498 -0.27181 -0.27087 -0.25257 -0.24544 -0.23886 -0.22184 -0.07274 -0.06108 -0.05195 -0.03509 -0.01962 -0.01108 0.02839 0.05284 0.06965 0.07909 0.09389 0.10266 0.10442 0.11332 0.12722 0.13650 0.14877 0.15988 0.16178 0.16642 0.17678 0.18233 0.18497 0.21402 0.21725 0.24407 0.25579 0.26585 0.27500 0.28045 0.28396 0.30464 0.31738 0.32676 0.33186 0.34359 0.35405 0.36694 0.37175 0.37623 0.38298 0.39248 0.39671 0.40685 0.41498 0.42588 0.43429 0.44438 0.45792 0.46415 0.48437 0.49872 0.51298 0.54552 0.55090 0.58666 0.58782 0.61166 0.63192 0.64271 0.65809 0.68153 0.68848 0.69539 0.70745 0.72335 0.74543 0.76324 0.77650 0.79251 0.81346 0.83844 0.84260 0.86809 0.88394 0.90980 0.92427 0.93047 0.95547 0.97823 0.99250 1.00945 1.01819 1.06445 1.06878 1.07425 1.08011 1.11031 1.14802 1.16652 1.18768 1.20651 1.25284 1.30123 1.39792 1.54246 1.58570 1.74134 4.61799 4.64651 4.72525 5.86839 5.87292 5.89296 5.89966 5.90548 5.90917 6.21237 8.76664 8.83931 22.22451 22.48229 22.49172 22.54949 22.61097 22.62032 22.65132 22.74953 31.39903 41.45704 41.48651 41.53820 166.56545 217.66503 217.74462 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl P O O O N C C C C C C C C H H H H H H H H H H -0.031402 -0.041076 1.398942 -0.558722 -0.480256 -0.582927 -0.968197 0.535791 -0.224795 -0.337407 -0.282263 -0.655895 -0.084665 -0.186809 -0.237733 0.234312 0.218971 0.320136 0.209234 0.233579 0.238464 0.261381 0.263383 0.386066 0.371888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl P O O O N C C C C C C C C -0.031402 -0.041076 1.398942 -0.558722 -0.480256 -0.582927 -0.210243 0.535791 0.228488 -0.337407 0.037873 0.025382 -0.084665 0.074573 0.025650 0.00000 -1.25150409e+00 1.47491718e+00 -2.71916911e-01 1.79031653e+02 -1.58424154e+01 1.58341448e+02 1.76503438e+01 2.10618183e+00 9.65644971e+01 -9.4432 -0.0032 -0.0021 -0.0020 0.9903 4.8916 12.4282 29.7879 50.2506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9529 29.6479 50.1481 72.8873 78.7649 92.0842 126.9408 151.0927 166.9918 186.6793 212.7373 235.2208 261.5942 281.2160 299.2188 309.2468 320.1718 337.5545 362.4999 423.8015 440.2214 442.9597 470.2250 501.4224 561.0792 586.4845 626.5449 662.3827 698.9863 718.8992 799.2687 813.5235 839.2038 879.5800 885.6455 888.0723 934.7315 952.7214 1012.4820 1020.3639 1075.4447 1087.1397 1108.2623 1132.8689 1134.0484 1221.0467 1252.9692 1255.5167 1357.4183 1364.8632 1381.9047 1396.2124 1456.1765 1457.0903 1478.6777 1491.3870 1555.2719 1565.5310 1591.6882 2988.0185 2997.2270 3053.4054 3093.4255 3113.1516 3162.1772 3165.0282 3185.4201 3548.5187 3700.0119 6.2530 3.8982 2.8423 8.3666 2.7575 10.4338 4.2987 5.4069 5.7731 5.2343 2.5360 1.4113 3.5006 4.7341 6.3789 9.8637 1.9773 5.5295 7.4801 4.1252 3.5167 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