Gaussian 09 GINC-KIMIK2125 CBGUSER 000092497 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.55759999999992 0 1 AuxInfo=1/0/N:15,14,11,10,9,13,8,7,6,12,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3;s2s6;;s6s8;s7;s8s10;s1s4s8;s2s5;s3;s13;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21748.inp" -scrdir="/scratch/" chk=000092497.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 6 6 7 8 8 8 9 10 10 11 13 14 14 14 15 15 15 12 7 13 6 14 12 13 7 9 10 9 11 12 16 11 17 18 15 19 20 21 22 23 24 1.7727 1.3623 1.4041 1.3621 1.4263 1.2488 1.2239 1.3949 1.3949 1.3948 1.395 1.3949 1.4544 1.0873 1.3948 1.0868 1.0851 1.5 1.0946 1.0946 1.0934 1.0928 1.0936 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 3 3 7 2 2 6 9 9 11 6 6 8 7 7 11 8 8 10 1 1 4 2 2 5 3 3 3 19 19 20 13 13 13 22 22 23 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 7 9 9 6 10 10 11 12 12 8 16 16 11 17 17 10 18 18 4 8 8 5 15 15 19 20 21 20 21 21 22 23 24 23 24 24 114.0724 117.0324 120.5275 119.4731 119.9995 120.5374 119.4532 120.0094 120.0023 120.0051 119.9926 119.989 118.8486 121.1623 119.996 120.3695 119.6344 120.0038 122.7426 117.2536 119.7006 121.2903 119.009 125.7974 109.9918 124.2106 110.6134 110.5081 108.2593 110.1011 108.645 108.65 109.7046 109.3816 109.7282 108.631 110.6759 108.6905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 14 14 6 6 6 3 3 9 9 3 3 7 7 2 2 6 6 11 11 12 12 9 9 12 12 9 9 11 11 7 7 17 17 2 2 2 5 5 5 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 7 7 13 13 6 6 14 14 14 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 15 15 6 10 5 15 7 9 19 20 21 2 10 2 10 8 16 8 16 11 17 11 17 6 16 6 16 10 18 10 18 1 4 1 4 8 18 8 18 22 23 24 22 23 24 -90.0184 90.0057 -0.111 -179.995 -90.0071 90.0106 60.7724 -61.4175 179.7051 0.0441 -179.9802 -179.9738 0.002 179.982 0.0578 -0.0003 -179.9246 179.972 0.0219 -0.004 -179.9541 0.0007 179.9232 -179.9272 -0.0048 -0.0027 179.9966 179.9252 -0.0755 179.8465 -0.0754 -0.0814 179.9966 0.0044 -179.995 179.9548 -0.0445 -60.4594 -179.5192 61.3342 119.6544 0.5947 -118.552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 115 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5680 LenP2D= 18952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.97D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00246 0.00407 0.00705 0.01243 0.01521 0.01929 0.02141 0.02156 0.02161 0.02181 0.02197 0.02220 0.02412 0.02612 0.04595 0.06588 0.07262 0.07701 0.09929 0.10434 0.10801 0.14699 0.15052 0.15832 0.15906 0.16026 0.16263 0.16296 0.16562 0.16953 0.20096 0.21689 0.23055 0.24095 0.24356 0.25063 0.25118 0.26025 0.26162 0.28719 0.29530 0.32740 0.32885 0.34313 0.34390 0.34470 0.34578 0.34797 0.34913 0.35162 0.35463 0.35822 0.38169 0.41576 0.42260 0.43790 0.44439 0.46142 0.46649 0.47473 0.48347 0.51844 0.60207 0.83758 0.94474 RFO step: Lambda=-1.02685027D-08. 1 2 0.00087877 0.00000074 0.00000059 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.63221 2.68187 2.71506 2.64726 2.79856 2.32484 2.34321 2.69889 2.65870 2.66918 2.68841 2.68004 2.79648 2.06721 2.65796 2.06229 2.06443 2.85097 2.08314 2.09094 2.07853 2.08656 2.07703 2.08500 2.13028 2.05324 2.15935 2.04850 2.07243 2.03097 2.14433 2.10723 2.08968 2.03443 2.15904 2.10795 2.07159 2.10361 2.09456 2.09184 2.09656 2.09419 2.09120 2.09778 2.05932 1.99186 2.23200 2.15752 1.89401 2.23158 1.94122 1.92187 1.82808 1.92330 1.92994 1.91745 1.91756 1.91340 1.92600 1.91201 1.87483 1.91968 -2.45310 0.72716 -0.00391 3.12564 -1.05845 2.16627 1.09035 -1.04693 -3.10758 0.09620 -3.08318 -3.12959 -0.02579 3.07167 -0.06166 0.00893 -3.12440 3.12405 -0.04069 0.02277 3.14122 0.01080 -3.13921 -3.13871 -0.00553 -0.01408 3.13317 3.13603 0.00009 -3.12869 0.00857 0.00464 -3.14129 -0.00258 3.13333 -3.12097 0.01495 -1.10249 3.07859 0.96163 2.02639 -0.07571 -2.19267 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00008 0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00005 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00006 0.00003 0.00043 0.00047 0.00030 0.00020 0.00026 0.00027 -0.00024 -0.00023 -0.00022 0.00010 0.00006 0.00009 0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00008 -0.00006 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00006 0.00015 0.00007 0.00015 0.00000 0.00002 -0.00002 0.00000 0.00042 0.00039 0.00034 0.00031 0.00028 0.00023 0.00007 0.00004 0.00006 -0.00004 -0.00002 0.00001 -0.00001 -0.00006 0.00003 -0.00001 -0.00005 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00025 0.00002 0.00006 -0.00001 -0.00004 0.00015 -0.00017 0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00004 -0.00001 -0.00002 -0.00006 0.00002 0.00004 -0.00004 0.00003 0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00006 0.00007 0.00001 0.00097 0.00094 0.00008 0.00007 0.00006 0.00002 0.00010 0.00010 0.00009 0.00002 0.00005 0.00006 0.00009 -0.00004 0.00001 -0.00008 -0.00003 -0.00001 0.00010 -0.00005 0.00006 0.00003 -0.00002 0.00006 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00006 0.00014 0.00010 0.00018 -0.00001 -0.00003 -0.00012 -0.00014 -0.00021 -0.00012 -0.00014 -0.00022 -0.00012 -0.00014 0.00011 0.00007 0.00005 -0.00004 0.00003 0.00000 -0.00001 -0.00007 0.00004 -0.00003 -0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00033 0.00006 0.00009 -0.00003 -0.00006 0.00018 -0.00022 0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00004 -0.00001 -0.00003 -0.00007 0.00002 0.00005 -0.00004 0.00002 0.00003 -0.00005 0.00003 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00003 0.00001 0.00005 0.00141 0.00141 0.00038 0.00027 0.00032 0.00029 -0.00014 -0.00013 -0.00013 0.00012 0.00011 0.00015 0.00014 -0.00006 -0.00002 -0.00010 -0.00005 -0.00009 0.00004 -0.00008 0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00005 0.00005 0.00001 0.00001 0.00013 0.00029 0.00017 0.00033 -0.00001 -0.00001 -0.00014 -0.00014 0.00021 0.00027 0.00020 0.00009 0.00016 0.00009 3.63232 2.68194 2.71511 2.64721 2.79859 2.32483 2.34320 2.69882 2.65874 2.66915 2.68836 2.68007 2.79645 2.06721 2.65795 2.06231 2.06442 2.85099 2.08312 2.09092 2.07853 2.08658 2.07701 2.08499 2.12996 2.05330 2.15943 2.04847 2.07238 2.03115 2.14411 2.10727 2.08971 2.03444 2.15901 2.10798 2.07156 2.10362 2.09460 2.09182 2.09653 2.09411 2.09122 2.09784 2.05927 1.99188 2.23202 2.15747 1.89405 2.23159 1.94120 1.92185 1.82810 1.92332 1.92995 1.91745 1.91752 1.91340 1.92602 1.91198 1.87484 1.91973 -2.45170 0.72857 -0.00353 3.12590 -1.05813 2.16656 1.09021 -1.04706 -3.10771 0.09632 -3.08308 -3.12944 -0.02565 3.07161 -0.06167 0.00883 -3.12445 3.12396 -0.04065 0.02268 3.14126 0.01081 -3.13925 -3.13867 -0.00554 -0.01403 3.13323 3.13604 0.00011 -3.12856 0.00886 0.00481 -3.14096 -0.00259 3.13332 -3.12111 0.01480 -1.10229 3.07887 0.96184 2.02648 -0.07555 -2.19258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.004360 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.917812e-08 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 1 2 2 3 3 4 5 6 6 7 8 8 8 9 10 10 11 13 14 14 14 15 15 15 12 7 13 6 14 12 13 7 9 10 9 11 12 16 11 17 18 15 19 20 21 22 23 24 1.9221 1.4192 1.4367 1.4009 1.4809 1.2303 1.24 1.4282 1.4069 1.4125 1.4226 1.4182 1.4798 1.0939 1.4065 1.0913 1.0925 1.5087 1.1023 1.1065 1.0999 1.1042 1.0991 1.1033 -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 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 7 6 3 3 7 2 2 6 9 9 11 6 6 8 7 7 11 8 8 10 1 1 4 2 2 5 3 3 3 19 19 20 13 13 13 22 22 23 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 7 9 9 6 10 10 11 12 12 8 16 16 11 17 17 10 18 18 4 8 8 5 15 15 19 20 21 20 21 21 22 23 24 23 24 24 122.0563 117.6422 123.7214 117.3702 118.7416 116.3661 122.8611 120.7353 119.7301 116.5641 123.7041 120.7767 118.6934 120.5281 120.0095 119.8534 120.1238 119.988 119.817 120.1942 117.9902 114.1254 127.8839 123.6165 108.519 127.8603 111.2238 110.1153 104.7411 110.1971 110.5777 109.8616 109.8683 109.6297 110.3518 109.5502 107.42 109.9898 -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 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 13 13 7 7 14 14 6 6 6 3 3 9 9 3 3 7 7 2 2 6 6 11 11 12 12 9 9 12 12 9 9 11 11 7 7 17 17 2 2 2 5 5 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 7 7 13 13 6 6 14 14 14 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 15 15 15 15 15 6 10 5 15 7 9 19 20 21 2 10 2 10 8 16 8 16 11 17 11 17 6 16 6 16 10 18 10 18 1 4 1 4 8 18 8 18 22 23 24 22 23 -140.5525 41.6632 -0.224 179.0857 -60.6449 124.1181 62.4724 -59.9845 -178.0512 5.512 -176.6533 -179.3123 -1.4776 175.9937 -3.5328 0.5114 -179.015 178.9947 -2.3312 1.3044 179.9785 0.6189 -179.8634 -179.8348 -0.3171 -0.8067 179.5175 179.6811 0.0053 -179.2605 0.4908 0.266 -179.9828 -0.1477 179.5268 -178.8182 0.8563 -63.1683 176.3904 55.0975 116.1036 -4.3377 -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 0 219.55759999999992 AuxInfo=1/0/N:15,14,11,10,9,13,8,7,6,12,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3;s2s6;;s6s8;s7;s8s10;s1s4s8;s2s5;s3;s13;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.697392 0.000000 6.455582 2.779006 0.000000 2.625952 6.309543 4.995477 0.000000 7.054675 2.340889 3.618508 6.691645 0.000000 5.231810 2.394330 1.362135 4.154116 3.323627 0.000000 5.382152 1.362328 2.394044 4.971187 2.687420 1.394907 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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 0.74385 1.22399 0.97496 1.00947 1.09712 0.89813 1.79581 1.79206 1.80004 0.22748 0.22776 0.22760 0.83894 0.79039 0.88747 0.81429 0.71717 0.92762 1.13227 0.85935 0.94470 0.89326 1.03318 1.26869 1.16853 0.16997 0.43747 0.34721 1.13215 0.85960 0.92996 0.89076 1.27526 1.06002 1.15539 0.40055 0.20248 0.36088 1.13257 0.85910 0.98119 0.86028 1.28621 1.07803 0.99613 0.38436 0.24452 0.32576 1.13253 0.85913 0.98010 0.84570 1.29452 1.01866 1.07191 0.38627 0.35320 0.24150 1.17433 0.81385 0.76996 0.28505 0.90924 0.83955 0.83296 -0.05850 0.00395 0.15370 1.17432 0.81386 0.77457 0.29200 0.78104 0.95773 0.84548 -0.04766 0.00926 0.16998 1.17428 0.81392 0.75917 0.36574 0.88710 0.92812 0.83442 -0.20181 -0.22734 0.15225 1.17433 0.81390 0.75282 0.58022 0.91843 0.93329 0.78701 0.15549 0.18180 0.20573 1.17434 0.81401 0.75398 0.52871 0.92918 0.91342 0.79784 0.03090 0.14046 0.22571 1.17435 0.81398 0.75334 0.55782 0.93247 0.92520 0.77243 0.10471 0.11210 0.19566 1.17463 0.81373 0.78724 0.59547 0.91242 0.81817 0.74482 0.10897 0.09829 0.18916 1.17465 0.81401 0.81372 0.21940 0.90475 0.72917 0.80851 0.07121 0.13656 0.08348 1.17430 0.81433 0.74880 0.67425 0.97674 0.84941 0.83481 0.19637 0.13122 0.13235 1.17413 0.81430 0.72887 0.70726 0.86029 0.94767 0.95713 0.13726 0.21154 0.21610 0.50813 0.19041 0.51464 0.23072 0.51448 0.22330 0.51792 0.25372 0.51825 0.25765 0.51619 0.24173 0.50666 0.24083 0.50727 0.23870 0.50721 0.24500 -4.4187 0.0624 -3.7678 5.8073 -97.3082 -83.8205 -98.3580 -4.2568 1.8182 0.2560 -4.1459 9.3417 -5.1958 -4.2568 1.8182 0.2560 -212.9487 39.3852 5.4686 -37.8960 -12.6426 -16.6870 -14.6205 10.5715 -16.3941 -5.2403 -4276.6459 -996.1807 -303.0939 113.3775 -53.6841 91.9294 -0.9091 21.6920 5.3981 -871.3172 -781.4236 -235.4778 -6.2662 17.6912 33.5073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.55759999999992 AuxInfo=1/0/N:15,14,11,10,9,13,8,7,6,12,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3;s2s6;;s6s8;s7;s8s10;s1s4s8;s2s5;s3;s13;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.820905 0.000000 6.563695 2.840565 0.000000 2.725339 6.491973 5.113533 0.000000 7.137298 2.361019 4.800062 7.481594 0.000000 5.322392 2.419525 1.400867 4.293744 4.136234 0.000000 5.436495 1.419183 2.494708 5.113414 2.881506 1.428193 0.000000 2.865221 4.239627 3.714533 2.437072 5.131907 2.460024 2.821824 0.000000 4.192841 3.708866 2.398765 2.887291 5.096442 1.406924 2.439593 1.422644 0.000000 4.505434 2.486865 3.771967 4.881613 2.948130 2.469158 1.412467 2.446162 2.826843 0.000000 3.106006 3.759911 4.244122 3.709460 4.202759 2.845996 2.441442 1.418218 2.456907 1.406530 0.000000 1.922082 5.715924 4.863526 1.230251 6.513100 3.778538 4.299716 1.479834 2.469166 3.828428 2.555471 0.000000 7.513024 1.436748 4.088897 7.517248 1.239976 3.668319 2.498548 5.180688 4.861538 3.069757 4.436190 6.641817 0.000000 7.607620 2.987545 1.480934 6.219627 5.261857 2.465888 3.146957 4.785737 3.549626 4.483157 5.156855 5.962657 4.276320 0.000000 8.968734 2.391078 4.793314 8.830534 2.471818 4.732644 3.749467 6.543624 6.054692 4.488773 5.871732 8.018944 1.508670 4.583431 0.000000 4.570221 4.575109 2.592705 2.583366 6.074869 2.157306 3.427892 2.191258 1.093919 3.920731 3.452044 2.667498 5.776544 3.733217 6.874605 0.000000 5.069452 2.737145 4.661362 5.842364 2.494348 3.455314 2.172707 3.436619 3.918079 1.091319 2.170257 4.720368 2.853546 5.218400 4.237978 5.011931 0.000000 2.596897 4.653297 5.336225 4.026870 4.715805 3.938428 3.433027 2.178428 3.446571 2.171947 1.092451 2.796966 5.140656 6.226717 6.594366 4.356172 2.503698 0.000000 7.957701 2.326512 2.142502 6.897171 4.595965 2.796023 2.951548 5.151319 4.089219 4.290294 5.225152 6.468456 3.487087 1.102349 3.591719 4.505754 4.825799 6.253147 0.000000 7.408936 3.552114 2.131790 5.995453 5.893853 2.763447 3.492669 4.725711 3.569028 4.653566 5.169571 5.787944 4.934165 1.106477 5.298602 3.679948 5.419376 6.192292 1.811542 0.000000 8.468934 3.865281 2.057163 6.844810 6.025658 3.334921 4.123627 5.647119 4.313765 5.492657 6.132556 6.732957 5.016645 1.099912 5.129034 4.284629 6.232916 7.216548 1.810332 1.805842 0.000000 9.373964 2.670970 4.466187 8.929801 3.150730 4.715137 4.020413 6.784211 6.088467 5.004978 6.319112 8.239460 2.151172 4.200974 1.104161 6.776274 4.957113 7.147994 3.262591 5.061486 4.533206 0.000000 9.595540 3.345376 5.805410 9.652649 2.640626 5.679962 4.608757 7.324996 6.951127 5.150224 6.532159 8.784894 2.144353 5.669054 1.099116 7.807379 4.720078 7.145052 4.685529 6.396897 6.178788 1.799847 0.000000 9.196228 2.613406 5.006834 9.065536 3.201409 4.955472 3.983612 6.777370 6.283251 4.712169 6.097986 8.253682 2.156677 4.512639 1.103336 7.098025 4.443522 6.811868 3.435384 5.054212 5.107787 1.779312 1.804032 0.000000 0.9665061 0.2674104 0.2153410 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5623 LenP2D= 18652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.74D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1146.10282742130 -1145.60879141129 0.494036010007 -1146.19499305745 -0.586201646164 -1146.42643561348 -0.231442556022 -1146.43609904167 -0.009663428191 -1146.45878735651 -0.022688314844 -1146.46001615246 -0.001228795948 -1146.46041464566 -0.000398493200 -1146.46046360624 -0.000048960579 -1146.46047429351 -0.000010687268 -1146.46047624634 -0.000001952839 -1146.46056673934 -0.000090492997 -1146.46056686904 -0.000000129701 -1146.46056674082 0.000000128227 -1146.46056692880 -0.000000187988 -1146.46056694203 -0.000000013228 -1146.46056694234 -0.000000000311 -1146.46056694244 -0.000000000093 -1146.46056694245 -0.000000000015 -1146.46056694244 0.000000000011 -1146.46056694 20 1.143053739847e+03 -4.822836987814e+03 1.471352082766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200194. IVT= 113990 IEndB= 113990 NGot= 4160749568 MDV= 4039321903 LenX= 4039321903 LenY= 4039290486 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73845693e+00 2.45550489e-02 -1.48235822e+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 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.016496893 -0.029406604 -0.008895488 -0.027368365 0.001544290 -0.008776049 -0.019112932 0.007389627 0.030868979 0.011466407 -0.004157792 -0.000165131 0.021383824 -0.005579967 0.019537973 0.016310368 0.001209698 -0.002638454 0.031613131 -0.009270648 -0.005391080 0.005930944 -0.022725987 -0.006904011 -0.001393743 0.011766249 0.003132246 0.001673962 -0.007202601 -0.002438930 -0.011206843 -0.014998763 -0.008448832 -0.003416859 0.056647127 0.021942473 -0.037224732 -0.000466747 -0.004019371 -0.004038224 0.012363531 -0.012317409 -0.001392717 -0.001028372 0.003068912 0.003148795 0.002708198 0.002043128 -0.004726211 -0.003275880 -0.001535438 0.007505191 -0.001991923 0.000417845 -0.002939801 -0.002302382 -0.008666247 0.007325193 0.003908630 -0.004752009 -0.002712879 0.002130527 0.004329604 -0.003225628 0.004766681 -0.005915855 -0.001162748 -0.001469682 0.003578735 -0.002933027 -0.000557208 -0.008055590 0.056647127 0.013427425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.48372944269 -1146.48376253030 -0.000033087606 -1146.48376249876 0.000000031537 -1146.48376271546 -0.000000216693 -1146.48376287922 -0.000000163760 -1146.48376289722 -0.000000018003 -1146.48376289780 -0.000000000578 -1146.48376289783 -0.000000000029 -1146.48376289785 -0.000000000021 -1146.48376289786 -0.000000000009 -1146.48376290 10 1.142044526031e+03 -4.766018849925e+03 1.443609646243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200194. IVT= 113990 IEndB= 113990 NGot= 4160749568 MDV= 4039321903 LenX= 4039321903 LenY= 4039290486 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= 15576 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 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 -100.694299 -18.844128 -18.806092 -18.802763 -18.797532 -10.067245 -10.050564 -10.005163 -9.994840 -9.958018 -9.957633 -9.940351 -9.940020 -9.939786 -9.934466 -9.173085 -6.997477 -6.986587 -6.985161 -1.043573 -1.010674 -0.983912 -0.970354 -0.815641 -0.758891 -0.736033 -0.714860 -0.704283 -0.649463 -0.626464 -0.583523 -0.558201 -0.523172 -0.478577 -0.467363 -0.464433 -0.451361 -0.444723 -0.428239 -0.422255 -0.415693 -0.409512 -0.402420 -0.396759 -0.394752 -0.387497 -0.374224 -0.356483 -0.353410 -0.344190 -0.313471 -0.308973 -0.274497 -0.272910 -0.269804 -0.256034 -0.254504 -0.252772 -0.227230 -0.121247 -0.079342 -0.064270 -0.038195 -0.023360 0.015190 0.046278 0.074211 0.082809 0.098882 0.102069 0.119546 0.126504 0.134642 0.143063 0.145517 0.147907 0.153374 0.161477 0.163434 0.184890 0.198309 0.205512 0.210890 0.224404 0.232008 0.235503 0.244661 0.249641 0.255362 0.274520 0.283880 0.296520 0.302649 0.310099 0.328018 0.337031 0.342854 0.347149 0.356587 0.364643 0.371635 0.388318 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3.171014 3.196796 2.813134 2.723552 2.778702 2.803802 2.896021 2.809804 2.897706 5.086048 5.121877 5.408613 5.400431 16.520786 16.572366 16.516526 34.829753 57.409827 57.405363 57.407285 57.391533 57.403756 57.407434 57.387763 57.388937 57.398686 57.382864 105.848711 105.844376 105.842699 105.841968 561.877335 1.142044526031D+03 PT4892.300S 2017-06-19T23:37:56.000+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 Cl O O O O C C C C C C C C C C H H H H H H H H H 0.005833 -0.254627 -0.267049 -0.148131 -0.183534 0.275911 0.229415 0.514149 -0.503031 -0.308540 -0.342064 -0.242909 0.244536 -0.532584 -0.754559 0.301454 0.254638 0.262226 0.228361 0.224103 0.242079 0.252506 0.254030 0.247786 0.00000 -10.06725 -10.05056 -10.00516 -9.99484 -9.95802 -9.95763 -9.94035 -9.94002 -9.93979 -9.93447 -9.17309 -6.99748 -6.98659 -6.98516 -1.04357 -1.01067 -0.98391 -0.97035 -0.81564 -0.75889 -0.73603 -0.71486 -0.70428 -0.64946 -0.62646 -0.58352 -0.55820 -0.52317 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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 -100.69430 -18.84413 -18.80609 -18.80276 -18.79753 -10.06725 -10.05056 -10.00516 -9.99484 -9.95802 -9.95763 -9.94035 -9.94002 -9.93979 -9.93447 -9.17309 -6.99748 -6.98659 -6.98516 -1.04357 -1.01067 -0.98391 -0.97035 -0.81564 -0.75889 -0.73603 -0.71486 -0.70428 -0.64946 -0.62646 -0.58352 -0.55820 -0.52317 -0.47858 -0.46736 -0.46443 -0.45136 -0.44472 -0.42824 -0.42225 -0.41569 -0.40951 -0.40242 -0.39676 -0.39475 -0.38750 -0.37422 -0.35648 -0.35341 -0.34419 -0.31347 -0.30897 -0.27450 -0.27291 -0.26980 -0.25603 -0.25450 -0.25277 -0.22723 -0.12125 -0.07934 -0.06427 -0.03819 -0.02336 0.01519 0.04628 0.07421 0.08281 0.09888 0.10207 0.11955 0.12650 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-0.00575 0.08617 0.14491 -0.09800 -0.07174 0.41249 -0.74768 -0.27944 -0.77194 0.11875 -0.14645 -0.20273 -0.61911 -0.36435 -0.43673 -0.24196 -1.85989 0.38825 0.17027 -1.24784 0.20193 -0.14951 0.28922 0.51911 -0.18330 0.22877 0.29635 0.18670 -0.13299 -0.16697 0.01899 0.05352 -0.00791 0.00069 -0.00797 -0.00020 -0.01980 -0.03428 -0.10536 -0.00671 -0.00721 -0.00698 0.00106 -0.13111 0.00661 0.00986 0.00115 -0.01315 -0.00120 0.00262 -0.00219 -0.00395 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74386 1.22399 0.97491 1.01046 1.08942 0.91849 1.79791 1.78906 1.79993 0.22797 0.22884 0.22832 0.85789 0.74214 0.87819 0.90402 0.72300 0.96854 1.13235 0.85933 0.94556 0.90214 1.00631 1.20118 1.22620 0.20220 0.37412 0.45521 1.13232 0.85942 0.94230 0.90692 1.20649 1.08689 1.13642 0.34439 0.28739 0.37838 1.13258 0.85906 0.98703 0.84874 1.23266 1.11498 1.01255 0.32880 0.24951 0.34194 1.13256 0.85912 0.98155 0.85385 1.29412 1.06215 1.01600 0.39316 0.26499 0.33208 1.17441 0.81393 0.76677 0.34733 0.91429 0.80785 0.82237 -0.05561 0.02198 0.18840 1.17444 0.81396 0.77333 0.32010 0.73859 0.95484 0.83688 -0.04919 -0.03579 0.19160 1.17434 0.81400 0.75556 0.40406 0.86591 0.92650 0.82336 -0.20282 -0.22876 0.21541 1.17437 0.81395 0.75309 0.59081 0.91206 0.94053 0.76320 0.16752 0.14547 0.22037 1.17435 0.81406 0.75371 0.53091 0.92586 0.92669 0.77662 0.02348 0.12008 0.23723 1.17439 0.81399 0.75418 0.57435 0.92288 0.93674 0.74708 0.06167 0.11222 0.21173 1.17478 0.81373 0.78862 0.60874 0.89775 0.79748 0.70758 0.10873 0.10019 0.18564 1.17474 0.81400 0.81608 0.24141 0.88227 0.78829 0.73462 0.06778 0.08387 0.13616 1.17438 0.81432 0.74855 0.69451 0.87213 0.92877 0.82516 0.14967 0.17728 0.13624 1.17416 0.81433 0.72729 0.71882 0.85574 0.95091 0.94261 0.13614 0.21929 0.20790 0.50554 0.19815 0.50939 0.21578 0.50799 0.22293 0.51079 0.23931 0.51219 0.26480 0.51319 0.24635 0.50125 0.23900 0.50428 0.24008 0.50193 0.24487 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 Cl O O O O C C C C C C C C C C H H H H H H H H H -0.106944 -0.304585 -0.280922 -0.107834 -0.189583 0.198286 0.281238 0.452450 -0.481369 -0.283005 -0.309244 -0.183243 0.260788 -0.521012 -0.747187 0.296312 0.274832 0.269082 0.249894 0.223009 0.240460 0.259749 0.255634 0.253194 0.00000 -2.65848752e+00 5.19204875e-01 -1.09578330e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7572 1.3197 -2.7852 7.4269 -99.3505 -93.0366 -94.6971 -4.4511 3.0370 -0.2519 -3.6558 2.6581 0.9976 -4.4511 3.0370 -0.2519 -291.2994 57.0362 12.1891 -38.1187 19.2959 -10.2537 -31.4696 15.3102 -17.1610 -5.5999 -4755.2199 -1257.4121 -179.7542 184.2713 -42.4705 78.5810 18.4529 -17.8479 16.7595 -1015.5612 -788.3926 -254.5125 13.8824 16.2203 49.2858 0 -1146.4837629 2.804E-9 1.243E-5 -2.7179637,1.976265,0.7416987,-3.3092477,2.2579578,-0.1872647 C01 [X(C10H9Cl1O4)] -2.6584875 0.5192049 -1.0957833 @ 0.000012657 -0.000014349 0.000002494 0.000001007 0.000020106 -0.000012777 0.000009012 -0.000017559 -0.000015250 0.000005548 0.000000278 0.000013121 -0.000004812 0.000002799 0.000000912 -0.000036681 0.000001342 0.000007681 0.000015806 0.000017810 0.000008107 0.000006633 0.000036604 0.000014467 0.000019181 -0.000028178 -0.000009212 -0.000006235 0.000012707 0.000010958 0.000004216 -0.000026036 -0.000006221 -0.000036843 0.000008334 -0.000023064 0.000011545 -0.000017875 0.000000741 0.000004900 0.000002876 0.000009378 -0.000013392 -0.000008584 -0.000016403 -0.000003153 0.000001964 0.000001171 0.000004659 -0.000001826 -0.000005766 -0.000000807 0.000004199 0.000004055 0.000002361 0.000001284 0.000003152 0.000000048 0.000000273 0.000004353 -0.000002979 -0.000001491 -0.000004284 -0.000000059 0.000002644 0.000007321 0.000004121 0.000006548 0.000000515 0.000003266 -0.000003870 0.000004551 219.55759999999992 AuxInfo=1/0/N:15,14,11,10,9,13,8,7,6,12,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3;s2s6;;s6s8;s7;s8s10;s1s4s8;s2s5;s3;s13;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000092497 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.55759999999992 0 1 AuxInfo=1/0/N:15,14,11,10,9,13,8,7,6,12,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3;s2s6;;s6s8;s7;s8s10;s1s4s8;s2s5;s3;s13;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14840.inp" -scrdir="/scratch/" chk=000092497-Freq.chk nprocshared=8 mem=31GB #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 000092497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000093 0.000030 0.049201 0.013102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.189114e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.8808620566 176 408 176 59 59 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 24 24 24 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 0 219.55759999999992 AuxInfo=1/0/N:15,14,11,10,9,13,8,7,6,12,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3;s2s6;;s6s8;s7;s8s10;s1s4s8;s2s5;s3;s13;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.820905 0.000000 6.563696 2.840565 0.000000 2.725339 6.491973 5.113534 0.000000 7.137299 2.361020 4.800062 7.481595 0.000000 5.322392 2.419525 1.400868 4.293745 4.136234 0.000000 5.436495 1.419184 2.494708 5.113415 2.881507 1.428192 0.000000 2.865221 4.239627 3.714533 2.437073 5.131907 2.460024 2.821824 0.000000 4.192842 3.708866 2.398765 2.887292 5.096443 1.406924 2.439592 1.422645 0.000000 4.505434 2.486866 3.771968 4.881614 2.948130 2.469159 1.412468 2.446162 2.826843 0.000000 3.106006 3.759911 4.244122 3.709460 4.202759 2.845996 2.441442 1.418218 2.456908 1.406530 0.000000 1.922082 5.715925 4.863527 1.230251 6.513100 3.778539 4.299717 1.479835 2.469167 3.828429 2.555472 0.000000 7.513024 1.436747 4.088896 7.517248 1.239976 3.668318 2.498547 5.180687 4.861538 3.069757 4.436189 6.641817 0.000000 7.607620 2.987545 1.480933 6.219627 5.261857 2.465887 3.146957 4.785738 3.549625 4.483157 5.156855 5.962657 4.276319 0.000000 8.968734 2.391078 4.793314 8.830534 2.471818 4.732644 3.749467 6.543624 6.054692 4.488772 5.871732 8.018944 1.508670 4.583431 0.000000 4.570221 4.575109 2.592705 2.583366 6.074869 2.157306 3.427892 2.191258 1.093918 3.920731 3.452044 2.667498 5.776543 3.733217 6.874605 0.000000 5.069452 2.737145 4.661362 5.842364 2.494348 3.455313 2.172707 3.436618 3.918079 1.091318 2.170256 4.720368 2.853546 5.218400 4.237978 5.011931 0.000000 2.596896 4.653297 5.336226 4.026871 4.715806 3.938428 3.433028 2.178428 3.446572 2.171947 1.092452 2.796966 5.140656 6.226717 6.594366 4.356172 2.503699 0.000000 7.957701 2.326512 2.142501 6.897171 4.595965 2.796023 2.951547 5.151319 4.089218 4.290294 5.225152 6.468457 3.487086 1.102349 3.591720 4.505754 4.825799 6.253147 0.000000 7.408936 3.552114 2.131790 5.995454 5.893853 2.763447 3.492668 4.725711 3.569027 4.653566 5.169571 5.787944 4.934165 1.106477 5.298602 3.679948 5.419376 6.192292 1.811542 0.000000 8.468934 3.865281 2.057163 6.844811 6.025659 3.334922 4.123627 5.647119 4.313765 5.492658 6.132557 6.732957 5.016646 1.099912 5.129034 4.284630 6.232916 7.216549 1.810332 1.805843 0.000000 9.373964 2.670969 4.466187 8.929801 3.150730 4.715136 4.020412 6.784210 6.088466 5.004978 6.319112 8.239460 2.151172 4.200973 1.104161 6.776273 4.957113 7.147994 3.262590 5.061485 4.533205 0.000000 9.595540 3.345376 5.805410 9.652649 2.640627 5.679962 4.608757 7.324996 6.951127 5.150224 6.532159 8.784895 2.144354 5.669054 1.099116 7.807379 4.720078 7.145053 4.685529 6.396897 6.178788 1.799848 0.000000 9.196228 2.613406 5.006834 9.065537 3.201409 4.955472 3.983612 6.777370 6.283251 4.712169 6.097986 8.253683 2.156678 4.512639 1.103337 7.098025 4.443522 6.811869 3.435384 5.054212 5.107788 1.779312 1.804033 0.000000 C10H9ClO4 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 0 219.55759999999992 AuxInfo=1/0/N:15,14,11,10,9,13,8,7,6,12,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:24ClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3;s2s6;;s6s8;s7;s8s10;s1s4s8;s2s5;s3;s13;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9665059 0.2674103 0.2153409 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= 6328 NPrTT= 32219 LenC2= 5623 LenP2D= 18652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.74D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1146.16212500716 -1145.72468655649 0.437438450666 -1146.24112768375 -0.516441127251 -1146.45489852688 -0.213770843139 -1146.46087815333 -0.005979626442 -1146.48166931835 -0.020791165025 -1146.48330109204 -0.001631773684 -1146.48363973645 -0.000338644420 -1146.48369099131 -0.000051254857 -1146.48370023282 -0.000009241506 -1146.48370284026 -0.000002607448 -1146.48376792490 -0.000065084638 -1146.48376798350 -0.000000058598 -1146.48376787073 0.000000112771 -1146.48376810119 -0.000000230465 -1146.48376812263 -0.000000021439 -1146.48376812328 -0.000000000650 -1146.48376812331 -0.000000000025 -1146.48376812333 -0.000000000024 -1146.48376812334 -0.000000000005 -1146.48376812 20 1.142044382881e+03 -4.766018483270e+03 1.443609470209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200482. IVT= 114278 IEndB= 114278 NGot= 4160749568 MDV= 4039321615 LenX= 4039321615 LenY= 4039290198 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093521. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.20D-15 1.33D-09 XBig12= 4.74D+02 1.40D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.20D-15 1.33D-09 XBig12= 2.06D+02 2.19D+00. 72 vectors produced by pass 2 Test12= 9.20D-15 1.33D-09 XBig12= 1.23D+00 1.03D-01. 72 vectors produced by pass 3 Test12= 9.20D-15 1.33D-09 XBig12= 1.02D-03 5.16D-03. 59 vectors produced by pass 4 Test12= 9.20D-15 1.33D-09 XBig12= 2.15D-07 3.94D-05. 10 vectors produced by pass 5 Test12= 9.20D-15 1.33D-09 XBig12= 1.91D-11 6.16D-07. 3 vectors produced by pass 6 Test12= 9.20D-15 1.33D-09 XBig12= 3.67D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 360 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.879 5.397 144.727 2.894 -6.934 66.959 361.390 4.505 328.140 11.928 -28.482 114.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT789.900S 2017-06-19T23:39:54.000+02:00 -100.69429 -18.84414 -18.80609 -18.80277 -18.79753 -10.06725 -10.05056 -10.00517 -9.99484 -9.95802 -9.95764 -9.94036 -9.94002 -9.93979 -9.93447 -9.17308 -6.99747 -6.98658 -6.98515 -1.04358 -1.01067 -0.98392 -0.97036 -0.81565 -0.75889 -0.73603 -0.71486 -0.70428 -0.64947 -0.62647 -0.58352 -0.55820 -0.52317 -0.47858 -0.46737 -0.46443 -0.45136 -0.44472 -0.42824 -0.42226 -0.41569 -0.40952 -0.40242 -0.39676 -0.39475 -0.38750 -0.37423 -0.35648 -0.35341 -0.34420 -0.31347 -0.30898 -0.27449 -0.27290 -0.26980 -0.25604 -0.25450 -0.25277 -0.22723 -0.12125 -0.07935 -0.06427 -0.03819 -0.02336 0.01519 0.04627 0.07421 0.08281 0.09887 0.10206 0.11954 0.12649 0.13464 0.14305 0.14551 0.14791 0.15338 0.16148 0.16344 0.18489 0.19830 0.20550 0.21088 0.22440 0.23201 0.23549 0.24465 0.24966 0.25536 0.27450 0.28387 0.29652 0.30264 0.31007 0.32801 0.33703 0.34284 0.34715 0.35655 0.36464 0.37163 0.38827 0.39941 0.40251 0.41061 0.41900 0.44316 0.44962 0.46702 0.48025 0.49030 0.52212 0.54354 0.57416 0.58503 0.58936 0.61069 0.62604 0.64654 0.65457 0.66037 0.67053 0.69185 0.71534 0.74258 0.75917 0.78087 0.78260 0.80911 0.81904 0.83618 0.85528 0.86591 0.88148 0.90421 0.92433 0.93033 0.94861 0.98944 1.00946 1.02252 1.03834 1.05268 1.06647 1.09222 1.10420 1.11869 1.14394 1.16797 1.21875 1.26340 1.30142 1.41851 1.59961 1.63462 1.68797 1.71808 5.88320 5.92321 5.93959 8.78667 22.22622 22.33677 22.44541 22.50348 22.53193 22.56814 22.58205 22.61780 22.68158 22.74520 41.48178 41.49081 41.49801 41.53469 217.67928 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 Cl O O O O C C C C C C C C C C H H H H H H H H H -0.106956 -0.304599 -0.280932 -0.107841 -0.189549 0.198316 0.281241 0.452414 -0.481443 -0.282973 -0.309147 -0.183232 0.260748 -0.521005 -0.747274 0.296330 0.274836 0.269046 0.249917 0.223007 0.240458 0.259764 0.255659 0.253218 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 O O O O C C C C C C C C C C -0.106956 -0.304599 -0.280932 -0.107841 -0.189549 0.198316 0.281241 0.452414 -0.185114 -0.008137 -0.040101 -0.183232 0.260748 0.192377 0.021366 0.00000 2.71017630e+00 3.11540659e-01 1.04698337e+00 2.10879356e+02 5.39676034e+00 1.44726562e+02 2.89430640e+00 -6.93396088e+00 6.69594453e+01 -1.8854 -0.0003 0.0020 0.0022 4.2289 7.4638 24.9423 37.0588 50.3616 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 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 24.9078 37.0259 50.3592 62.7581 81.8064 90.6277 129.4142 138.5547 157.3724 185.9150 235.6190 240.2701 284.5511 318.8709 344.8755 388.5622 436.0373 460.1922 506.5751 530.3121 551.0784 560.5765 575.0925 661.2552 675.8538 707.3883 734.3308 753.1980 831.8265 863.7299 900.5031 923.4306 963.6757 984.1942 1002.0321 1040.6956 1096.1605 1110.2456 1151.7885 1156.7127 1162.8763 1191.7856 1242.8831 1270.7147 1377.6656 1386.0273 1394.8589 1436.6590 1451.7857 1453.5607 1458.7795 1479.2144 1479.8736 1571.1605 1598.3102 1691.0838 1710.6819 2982.4662 3009.6727 3087.7587 3097.9091 3133.3757 3146.9696 3173.4106 3178.8025 3200.3800 8.1926 8.8960 3.8637 2.2187 2.2419 1.5290 1.5349 6.5802 4.5497 3.1708 8.2769 9.5933 4.3098 6.6590 4.5091 11.0859 5.4525 3.7698 6.7915 4.5681 3.9998 5.0117 5.7410 7.2230 5.5755 4.8169 7.7463 4.1484 1.6202 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