Gaussian 09 GINC-KIMIK2026 CBGUSER 000222084 EM64L-G09RevD.01 1-Dec-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 187.55879999999996 0 1 AuxInfo=1/0/N:10,13,12,8,9,11,4,5,7,6,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:26ClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s6;s5;s7s8;s4;s1s5;s2;s3;s8;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4855.inp" -scrdir="/scratch/" chk=000222084.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222084 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 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R26 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 11 6 12 7 13 5 6 10 8 11 7 9 9 14 15 16 17 18 19 20 21 22 23 24 25 26 1.8017 1.3957 1.4554 1.3833 1.4547 1.4111 1.4093 1.4901 1.4053 1.4925 1.4101 1.4027 1.3923 1.091 1.0887 1.0973 1.1034 1.1023 1.1076 1.1073 1.0953 1.0928 1.0948 1.0965 1.0936 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 6 7 5 5 6 4 4 8 2 2 4 3 3 6 5 5 9 7 7 8 4 4 4 16 16 17 1 1 1 5 5 19 2 2 2 21 21 22 3 3 3 24 24 25 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 6 10 10 8 11 11 4 7 7 6 9 9 9 14 14 8 15 15 16 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.779 115.4386 118.4936 121.8711 119.6343 120.1488 120.933 118.9182 117.9679 121.0924 120.8247 124.2546 115.478 120.0832 121.2077 119.6211 119.1661 119.2229 119.2726 121.504 112.0484 111.5445 111.071 107.4817 107.7026 106.7364 109.2552 106.9913 106.7786 112.6652 112.8236 108.0025 110.2058 109.6866 102.2373 111.3313 111.6292 111.3877 111.2977 108.6561 102.0783 111.1452 111.8053 111.4912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 13 13 7 7 7 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 11 11 4 4 4 8 8 8 2 2 4 4 3 3 6 6 5 5 14 14 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 6 6 12 12 12 7 7 13 13 13 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 9 9 9 9 4 7 21 22 23 6 9 24 25 26 8 11 8 11 2 7 2 7 16 17 18 16 17 18 9 14 9 14 1 19 20 1 19 20 3 9 3 9 8 15 8 15 7 15 7 15 107.7929 -76.0745 58.6839 -64.2287 177.4821 -55.4272 129.5198 51.4919 -71.2099 170.9065 -0.3936 179.6117 179.2248 -0.77 177.5738 1.4303 -2.0534 -178.1969 63.5586 -175.8874 -56.947 -116.8273 3.7267 122.6671 -0.4376 -179.6107 179.5573 0.3842 79.4801 -39.2916 -161.9152 -100.5147 140.7136 18.09 7.4876 -177.6741 -176.4901 -1.6519 176.074 -4.1716 0.799 -179.4466 0.2352 -179.5135 179.412 -0.3367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 156 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5481 LenP2D= 18521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.63D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00876 0.00932 0.00956 0.01476 0.01517 0.01564 0.01894 0.01991 0.02044 0.02093 0.02111 0.02134 0.02424 0.03697 0.04767 0.07251 0.07259 0.07410 0.10056 0.10152 0.10613 0.10686 0.13794 0.15924 0.15968 0.15996 0.15998 0.16000 0.16000 0.16000 0.16042 0.16077 0.16174 0.16438 0.16973 0.18483 0.22008 0.22503 0.23511 0.24548 0.24970 0.24989 0.24997 0.25183 0.27249 0.32808 0.32885 0.33075 0.33231 0.33330 0.33517 0.33870 0.34024 0.34238 0.34258 0.34322 0.34441 0.34609 0.34832 0.35000 0.35630 0.37850 0.39668 0.41382 0.42713 0.43704 0.44833 0.46385 0.47378 0.49840 0.51866 RFO step: Lambda=-5.19942403D-07. 1 2 3 0.00205977 0.00000435 0.00000000 0.00000311 0.00000029 0.00000029 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 R26 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 A42 A43 A44 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 3.66698 2.68065 2.80073 2.66682 2.80392 2.70309 2.68072 2.86581 2.67998 2.82391 2.69619 2.66429 2.66073 2.07099 2.06733 2.09291 2.07928 2.08865 2.07586 2.07591 2.08804 2.09091 2.08006 2.08619 2.09024 2.07958 1.99292 2.01345 2.06647 2.12057 2.09613 2.09515 2.10910 2.07884 2.07388 2.09643 2.11228 2.13110 2.05905 2.09188 2.11249 2.08210 2.08836 2.08678 2.06896 2.12734 1.94741 1.92646 1.93174 1.88660 1.87176 1.89804 1.95119 1.78958 1.80111 1.99557 1.97263 1.93559 1.93336 1.92291 1.84109 1.91769 1.92890 1.91874 1.93693 1.91614 1.83710 1.91904 1.93417 1.91904 1.97523 -1.20282 1.03239 -1.09319 3.11998 -1.08831 2.10507 0.99526 -1.12982 3.08869 0.00660 3.13330 -3.14003 -0.01333 3.13976 0.03496 0.00313 -3.10167 1.16523 -3.01987 -0.91769 -1.98149 0.11660 2.21878 -0.02665 3.13817 3.12958 0.01122 1.42925 -0.59426 -2.83082 -1.72710 2.53257 0.29602 0.03281 3.12167 3.13714 -0.05718 3.12768 -0.02939 0.03667 -3.12041 0.00473 -3.12084 3.12301 -0.00256 -0.00019 0.00010 -0.00005 0.00013 -0.00007 -0.00003 -0.00004 0.00016 0.00000 0.00010 0.00004 -0.00007 0.00005 0.00000 0.00001 0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00003 0.00005 0.00000 0.00002 0.00005 0.00000 -0.00012 -0.00009 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00007 -0.00006 -0.00001 -0.00007 0.00004 0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00004 -0.00007 -0.00003 0.00005 0.00001 0.00008 0.00012 -0.00002 0.00000 -0.00008 -0.00010 0.00009 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00093 -0.00035 -0.00008 0.00042 0.00000 0.00002 0.00016 0.00024 0.00023 0.00050 0.00012 0.00011 0.00010 0.00008 0.00015 0.00023 0.00006 0.00011 -0.00005 0.00003 0.00028 0.00040 0.00009 0.00021 0.00035 0.00010 0.00037 -0.00014 0.00006 0.00015 -0.00021 0.00015 -0.00013 -0.00003 0.00005 0.00017 -0.00023 -0.00044 0.00025 0.00019 -0.00020 0.00010 0.00010 0.00002 -0.00013 0.00012 -0.00020 -0.00016 0.00020 0.00006 -0.00007 0.00018 0.00070 0.00008 0.00040 -0.00051 -0.00065 0.00016 -0.00004 -0.00002 0.00018 -0.00019 0.00007 0.00001 -0.00007 0.00009 0.00012 -0.00027 0.00011 0.00003 0.00163 0.00134 -0.00103 -0.00075 -0.00086 -0.00208 -0.00198 0.00105 0.00137 0.00122 0.00022 -0.00038 0.00033 -0.00026 -0.00013 0.00015 -0.00024 0.00004 0.00226 0.00209 0.00234 0.00237 0.00220 0.00246 -0.00042 -0.00012 0.00017 0.00046 0.00052 0.00027 0.00108 -0.00007 -0.00032 0.00049 0.00005 -0.00005 -0.00024 -0.00034 0.00003 0.00024 0.00015 0.00035 0.00023 0.00002 -0.00007 -0.00028 -0.00072 0.00005 -0.00008 0.00015 -0.00016 -0.00016 -0.00001 0.00022 -0.00017 0.00012 -0.00003 -0.00028 0.00005 -0.00008 -0.00009 -0.00007 -0.00014 -0.00017 0.00003 -0.00005 -0.00017 -0.00018 -0.00009 -0.00006 -0.00014 -0.00010 -0.00006 -0.00060 -0.00003 -0.00001 0.00004 0.00005 -0.00003 -0.00001 0.00013 -0.00006 -0.00004 -0.00020 0.00010 0.00012 0.00005 -0.00005 0.00002 -0.00009 -0.00004 0.00013 -0.00014 -0.00020 -0.00008 -0.00003 0.00006 0.00042 0.00009 0.00029 0.00014 -0.00027 -0.00023 0.00007 0.00008 0.00013 -0.00014 0.00006 -0.00004 -0.00009 0.00008 0.00025 -0.00014 0.00007 -0.00013 -0.00013 0.00123 0.00198 -0.00038 -0.00059 -0.00047 -0.00103 -0.00138 0.00047 0.00017 0.00028 -0.00045 -0.00017 -0.00043 -0.00015 0.00035 -0.00041 0.00033 -0.00043 0.00264 0.00238 0.00272 0.00266 0.00240 0.00274 0.00097 0.00020 0.00069 -0.00008 -0.00072 -0.00098 -0.00063 -0.00044 -0.00070 -0.00035 -0.00037 0.00000 0.00040 0.00077 0.00009 0.00001 -0.00025 -0.00032 -0.00061 -0.00053 0.00016 0.00024 -0.00165 -0.00030 -0.00017 0.00058 -0.00016 -0.00015 0.00015 0.00046 0.00006 0.00062 0.00009 -0.00017 0.00015 0.00000 0.00007 0.00016 -0.00007 -0.00006 -0.00002 -0.00002 0.00011 0.00022 -0.00001 0.00015 0.00021 0.00000 0.00031 -0.00075 0.00003 0.00015 -0.00017 0.00020 -0.00016 -0.00004 0.00017 0.00011 -0.00027 -0.00064 0.00035 0.00030 -0.00015 0.00004 0.00012 -0.00008 -0.00017 0.00025 -0.00034 -0.00036 0.00012 0.00003 -0.00001 0.00060 0.00080 0.00037 0.00055 -0.00078 -0.00088 0.00023 0.00004 0.00011 0.00004 -0.00013 0.00003 -0.00007 0.00001 0.00034 -0.00002 -0.00020 -0.00002 -0.00010 0.00285 0.00332 -0.00141 -0.00134 -0.00134 -0.00311 -0.00336 0.00153 0.00154 0.00150 -0.00023 -0.00054 -0.00010 -0.00041 0.00022 -0.00026 0.00009 -0.00039 0.00490 0.00447 0.00506 0.00504 0.00461 0.00520 0.00055 0.00008 0.00086 0.00039 -0.00020 -0.00071 0.00045 -0.00051 -0.00102 0.00014 -0.00032 -0.00006 0.00016 0.00043 0.00012 0.00025 -0.00010 0.00003 -0.00038 -0.00051 0.00010 -0.00004 3.66533 2.68035 2.80057 2.66740 2.80376 2.70294 2.68087 2.86627 2.68004 2.82453 2.69629 2.66411 2.66087 2.07099 2.06740 2.09307 2.07921 2.08859 2.07583 2.07589 2.08815 2.09113 2.08005 2.08634 2.09045 2.07958 1.99323 2.01270 2.06650 2.12072 2.09596 2.09535 2.10894 2.07880 2.07406 2.09654 2.11201 2.13046 2.05940 2.09218 2.11233 2.08214 2.08849 2.08670 2.06879 2.12759 1.94707 1.92610 1.93186 1.88663 1.87175 1.89864 1.95198 1.78995 1.80165 1.99479 1.97175 1.93582 1.93340 1.92302 1.84112 1.91756 1.92893 1.91867 1.93694 1.91648 1.83708 1.91884 1.93415 1.91894 1.97808 -1.19950 1.03098 -1.09453 3.11864 -1.09142 2.10170 0.99679 -1.12828 3.09018 0.00637 3.13276 -3.14013 -0.01374 3.13998 0.03470 0.00322 -3.10206 1.17013 -3.01540 -0.91263 -1.97645 0.12120 2.22398 -0.02610 3.13825 3.13044 0.01161 1.42905 -0.59498 -2.83037 -1.72761 2.53155 0.29616 0.03249 3.12162 3.13730 -0.05676 3.12780 -0.02914 0.03656 -3.12038 0.00435 -3.12135 3.12310 -0.00260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000045 0.007921 0.002060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.845889e-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 R26 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 11 6 12 7 13 5 6 10 8 11 7 9 9 14 15 16 17 18 19 20 21 22 23 24 25 26 1.9405 1.4185 1.4821 1.4112 1.4838 1.4304 1.4186 1.5165 1.4182 1.4943 1.4268 1.4099 1.408 1.0959 1.094 1.1075 1.1003 1.1053 1.0985 1.0985 1.1049 1.1065 1.1007 1.104 1.1061 1.1005 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 A42 A43 A44 6 7 5 5 6 4 4 8 2 2 4 3 3 6 5 5 9 7 7 8 4 4 4 16 16 17 1 1 1 5 5 19 2 2 2 21 21 22 3 3 3 24 24 25 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 6 10 10 8 11 11 4 7 7 6 9 9 9 14 14 8 15 15 16 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.1858 115.3623 118.4001 121.4999 120.0994 120.0432 120.8426 119.1088 118.8248 120.1167 121.0249 122.103 117.975 119.8557 121.0367 119.2956 119.6544 119.5636 118.5426 121.8876 111.5784 110.378 110.6808 108.0942 107.2438 108.7494 111.7947 102.5351 103.1958 114.338 113.0234 110.9011 110.7733 110.1748 105.4864 109.8755 110.5179 109.9357 110.9777 109.7866 105.2582 109.953 110.8197 109.9527 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 12 6 6 6 13 13 7 7 7 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 11 11 4 4 4 8 8 8 2 2 4 4 3 3 6 6 5 5 14 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 6 6 12 12 12 7 7 13 13 13 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 9 9 9 4 7 21 22 23 6 9 24 25 26 8 11 8 11 2 7 2 7 16 17 18 16 17 18 9 14 9 14 1 19 20 1 19 20 3 9 3 9 8 15 8 15 7 15 7 113.1721 -68.9164 59.1518 -62.6351 178.7617 -62.3555 120.6114 57.0245 -64.7342 176.9687 0.3784 179.5249 -179.9104 -0.7639 179.8948 2.003 0.1794 -177.7124 66.7625 -173.0259 -52.5799 -113.5311 6.6805 127.1265 -1.5271 179.8041 179.3117 0.6429 81.89 -34.0487 -162.1939 -98.9557 145.1056 16.9605 1.88 178.8588 179.7448 -3.2764 179.2031 -1.6842 2.1009 -178.7864 0.2711 -178.8109 178.9352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.55879999999996 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22405 0.97384 1.01199 1.07990 0.92541 1.79926 1.80301 1.78626 0.22805 0.22758 0.22870 0.87382 0.92380 0.71352 0.91204 0.96809 0.60668 1.13228 0.85945 0.93659 0.91457 1.15185 1.17586 1.12169 0.29894 0.34462 0.36691 1.13228 0.85943 0.93968 0.90175 1.02540 1.31609 1.10912 0.21950 0.45526 0.32330 1.17435 0.81381 0.75512 0.40471 0.91036 0.90974 0.78059 -0.10982 -0.07395 0.18872 1.17431 0.81391 0.75070 0.37055 0.88392 0.91774 0.81666 -0.22256 -0.17011 0.19937 1.17434 0.81383 0.76139 0.33329 0.88790 0.83812 0.84608 0.01590 0.09404 0.20365 1.17438 0.81390 0.77004 0.30818 0.78465 0.93488 0.84364 -0.04344 0.01460 0.19141 1.17436 0.81402 0.75294 0.53718 0.92978 0.92062 0.77845 0.15011 0.10520 0.24631 1.17433 0.81403 0.75041 0.54385 0.91902 0.92781 0.79368 0.04957 0.17022 0.23285 1.17412 0.81430 0.71975 0.72949 0.94780 0.88435 0.92688 0.25691 0.17018 0.21616 1.17431 0.81406 0.71975 0.91014 0.89003 0.98246 0.77749 0.13523 0.33257 0.11178 1.17434 0.81426 0.74906 0.68634 0.86757 0.94200 0.83781 0.14973 0.17939 0.13426 1.17432 0.81428 0.74856 0.69220 0.89565 0.98435 0.77151 0.16783 0.19254 0.09994 0.51873 0.24279 0.51377 0.22809 0.51215 0.26400 0.50645 0.22435 0.50610 0.24255 0.50875 0.22481 0.50985 0.20922 0.51550 0.23582 0.51853 0.25519 0.51689 0.25158 0.51118 0.22355 0.51803 0.25631 0.51704 0.25702 -1.8364 -0.9655 1.5847 2.6107 -83.4063 -79.3351 -85.2819 2.9095 8.7612 -2.8526 -0.7319 3.3393 -2.6075 2.9095 8.7612 -2.8526 -132.2522 -2.7077 18.1244 -23.8652 -8.8527 21.5860 -26.8125 -1.1438 13.8990 11.3533 -2896.0031 -892.4935 -326.0218 51.7600 140.1965 51.4101 -13.6931 22.1418 -29.0454 -606.8232 -512.9886 -206.5809 -20.5123 20.8782 1.7496 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 0 187.55879999999996 AuxInfo=1/0/N:10,13,12,8,9,11,4,5,7,6,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:26ClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s6;s5;s7s8;s4;s1s5;s2;s3;s8;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.810170 0.000000 6.707439 2.888964 0.000000 3.580780 2.442338 3.777452 0.000000 2.855136 3.741577 4.245544 1.430412 0.000000 4.807299 1.418539 2.483406 1.418578 2.447177 0.000000 5.357543 2.465555 1.411222 2.476767 2.834843 1.426764 0.000000 3.730167 4.233766 3.709370 2.467503 1.418186 2.815228 2.434969 0.000000 4.915658 3.750840 2.417839 2.860634 2.460235 2.454832 1.409879 1.407996 0.000000 3.677846 2.863879 5.026559 1.516519 2.571528 2.543610 3.862159 3.867204 4.377005 0.000000 1.940483 4.986029 5.738985 2.543797 1.494349 3.827432 4.328725 2.511223 3.814867 2.988979 0.000000 7.018119 1.482085 3.134181 3.469470 4.669382 2.435471 3.109204 5.025267 4.394722 3.836093 5.910921 0.000000 7.162428 3.050448 1.483772 4.421294 5.080341 3.102065 2.446826 4.709277 3.518837 5.459428 6.538155 3.514672 0.000000 3.818181 5.329672 4.586187 3.456238 2.175616 3.911136 3.427367 1.095921 2.170345 4.744670 2.704148 6.088340 5.602319 0.000000 5.742078 4.621074 2.610421 3.954338 3.461076 3.437631 2.158357 2.192402 1.093985 5.470534 4.702310 5.124086 3.710031 2.528234 0.000000 4.047848 3.556397 5.673638 2.182165 2.948296 3.243578 4.498899 4.267968 4.902723 1.107521 3.056255 4.193255 6.281748 5.045507 5.980432 0.000000 4.621064 2.357049 4.978585 2.161617 3.472113 2.621693 4.043782 4.627215 4.861339 1.100308 4.069368 3.294747 5.200684 5.597004 5.928303 1.787243 0.000000 2.961624 3.694057 5.734811 2.169183 2.840609 3.311018 4.524500 4.191278 4.878628 1.105268 2.865950 4.828448 6.034660 4.937881 5.953802 1.781562 1.792791 0.000000 2.428466 5.106583 6.296068 2.767250 2.189243 4.148234 4.901865 3.394843 4.597869 2.697229 1.098495 5.918787 7.096001 3.681868 5.547223 2.413816 3.788099 2.597156 0.000000 2.438330 5.865932 6.225245 3.457776 2.173452 4.607562 4.849152 2.644505 4.045533 4.051052 1.098522 6.697232 7.145267 2.388977 4.751066 4.012489 5.129010 3.958703 1.809545 0.000000 7.497271 2.139884 2.469890 3.956208 4.947030 2.720029 2.849439 4.990074 4.105904 4.641348 6.305955 1.104942 3.016213 6.001712 4.633535 5.015325 4.242781 5.619987 6.453790 6.972258 0.000000 6.929604 2.133536 3.819645 3.412175 4.541774 2.737694 3.531633 5.023913 4.613310 3.621937 5.629638 1.106464 4.465757 6.035906 5.401197 3.683281 3.213177 4.703342 5.480776 6.376952 1.810099 0.000000 7.757689 2.068656 3.914542 4.310907 5.609102 3.331748 4.060624 6.045537 5.404582 4.409374 6.795247 1.100720 3.947490 7.123715 6.113790 4.782187 3.636194 5.333400 6.734349 7.647015 1.812473 1.807312 0.000000 6.993989 2.351159 2.143165 4.129043 5.052476 2.833292 2.724970 4.991404 3.998126 4.904881 6.453704 2.950220 1.103963 5.983230 4.436576 5.763065 4.465428 5.477692 6.881383 7.199670 2.759715 3.985201 3.187640 0.000000 6.879410 3.706613 2.129837 4.640504 5.104350 3.512004 2.764289 4.634327 3.517214 5.731049 6.494468 4.446883 1.106106 5.418319 3.606115 6.642435 5.581055 6.130419 7.174781 7.054751 4.046002 5.354765 4.902032 1.809863 0.000000 8.250474 3.853791 2.066888 5.429388 6.086533 4.060027 3.333383 5.625344 4.337541 6.446504 7.563157 3.977600 1.100464 6.471502 4.337213 7.216989 6.120149 7.076558 8.108281 8.129991 3.279598 4.958260 4.265162 1.814760 1.806997 0.000000 1.2199610 0.3992245 0.3410455 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5464 LenP2D= 18384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.93D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -998.345915460855 -998.408226922600 -0.062311461745 -998.519980191707 -0.111753269106 -998.527389403492 -0.007409211785 -998.544269764863 -0.016880361371 -998.544734331184 -0.000464566321 -998.544753624358 -0.000019293174 -998.544762993270 -0.000009368912 -998.544764272248 -0.000001278977 -998.544764175853 0.000000096394 -998.544764477492 -0.000000301639 -998.544764618463 -0.000000140971 -998.544764627153 -0.000000008690 -998.544764627408 -0.000000000254 -998.544764627461 -0.000000000053 -998.544764627464 -0.000000000003 -998.544764627 16 9.953237704923e+02 -4.161790583007e+03 1.261979068311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.22490346e-01 -3.79867089e-01 6.23481073e-01 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 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023963055 -0.001704179 -0.034880152 -0.001058641 -0.002105736 -0.009013626 -0.006733597 0.000078489 0.007813577 -0.003494259 0.003488283 0.000265945 0.003148915 0.003018273 0.008376495 0.010409294 0.003686769 -0.005004804 0.006388817 0.008378892 0.008049206 0.006835121 0.005529212 0.003056126 -0.000482548 0.002218227 0.000742767 -0.000110427 -0.014724644 -0.008047433 -0.006896044 -0.002423138 0.033446529 -0.006141836 -0.005486059 -0.007776735 -0.011333577 0.001233749 0.001935595 0.003058863 0.001773451 0.000977433 -0.002737207 0.002362937 0.000294913 0.003777181 -0.002571393 0.004760645 -0.000083244 0.002247310 0.001217094 0.003130371 0.000251723 0.000003929 -0.000531899 0.002933660 -0.002830195 -0.003853472 -0.001852398 -0.002582079 -0.005071728 0.002568148 0.005068222 0.001695232 -0.004216358 0.007979681 -0.006648960 -0.004817856 0.005491752 -0.000963087 -0.002584311 -0.003757576 -0.000033196 0.003033226 -0.008396456 -0.006233128 -0.000316277 -0.007190855 0.034880152 0.007837983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.556928003529 -998.556957942388 -0.000029938859 -998.556957054121 0.000000888267 -998.556958355358 -0.000001301237 -998.556958402766 -0.000000047408 -998.556958413462 -0.000000010696 -998.556958414346 -0.000000000883 -998.556958414341 0.000000000005 -998.556958414382 -0.000000000041 -998.556958414 9 9.945945145089e+02 -4.126153462041e+03 1.244657307830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -100.673208 -18.786165 -18.785338 -9.967247 -9.963469 -9.955195 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561.720968 9.945945145089D+02 PT1182.700S Fri Dec 1 04:40:42 2017 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 26 Cl O O C C C C C C C C C C H H H H H H H H H H H H H -0.029806 -0.302760 -0.281816 0.246353 0.465502 0.031469 0.207757 -0.408978 -0.375763 -0.839943 -0.847819 -0.534758 -0.541181 0.238478 0.258139 0.223850 0.269194 0.251349 0.266444 0.280927 0.248676 0.226272 0.231529 0.265273 0.225664 0.225949 0.00000 -9.95519 -9.94552 -9.94252 -9.92671 -9.92292 -9.91449 -9.91087 -9.88994 -9.15164 -6.97724 -6.96399 -6.96381 -0.96890 -0.94794 -0.79286 -0.74868 -0.70833 -0.69140 -0.64599 -0.63909 -0.61678 -0.59144 -0.54062 -0.52388 -0.47045 -0.46029 -0.44558 -0.41716 -0.41493 -0.40702 -0.39317 -0.38457 -0.38059 -0.37435 -0.36975 -0.36048 -0.35248 -0.33534 -0.32714 -0.31947 -0.30033 -0.28577 -0.25453 -0.24427 -0.24155 -0.22841 -0.21219 -0.20522 -0.06921 -0.04082 -0.00220 0.02804 0.05112 0.08275 0.09117 0.10479 0.10811 0.11908 0.12837 0.13725 0.14372 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-0.02025 -0.01209 0.00217 -0.00543 -0.02828 -0.01525 -0.02362 0.02156 0.04038 -0.00363 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22403 0.97412 1.01233 1.07879 0.93523 1.79802 1.80267 1.78645 0.22858 0.22804 0.22936 0.85293 0.91454 0.70725 0.92533 0.99075 0.67265 1.13233 0.85943 0.93889 0.91935 1.12686 1.17602 1.12369 0.29361 0.36033 0.37826 1.13233 0.85942 0.94057 0.91436 1.02005 1.33751 1.06857 0.24517 0.47178 0.31024 1.17441 0.81383 0.75384 0.44314 0.90328 0.90087 0.76989 -0.08677 -0.07883 0.18949 1.17435 0.81395 0.75157 0.39633 0.88079 0.90921 0.81174 -0.22684 -0.19533 0.19651 1.17440 0.81385 0.76154 0.36707 0.87975 0.82862 0.83487 -0.00874 0.08742 0.20945 1.17443 0.81392 0.76838 0.33847 0.77098 0.92734 0.83629 -0.03390 0.00205 0.19096 1.17439 0.81404 0.75323 0.54990 0.92340 0.91317 0.77442 0.15375 0.10286 0.24602 1.17436 0.81406 0.75015 0.55571 0.91264 0.92292 0.79055 0.04749 0.16581 0.23332 1.17416 0.81431 0.71989 0.73850 0.94550 0.87415 0.92235 0.25341 0.16910 0.21662 1.17444 0.81402 0.72578 0.90988 0.88013 0.98433 0.72536 0.13559 0.30353 0.14786 1.17438 0.81431 0.74658 0.69563 0.84889 0.95099 0.82524 0.14674 0.18818 0.13640 1.17438 0.81432 0.74697 0.69759 0.91483 0.98130 0.72979 0.18300 0.19853 0.08741 0.51553 0.24641 0.51104 0.23434 0.50794 0.26958 0.50685 0.22266 0.50501 0.24355 0.51139 0.21801 0.51212 0.21266 0.50977 0.23676 0.51291 0.26504 0.51404 0.25493 0.50879 0.23240 0.51265 0.26215 0.51402 0.25666 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 26 Cl O O C C C C C C C C C C H H H H H H H H H H H H H -0.104890 -0.308760 -0.299981 0.216863 0.487726 0.051776 0.211066 -0.405188 -0.367014 -0.827997 -0.800933 -0.527349 -0.528110 0.238058 0.254620 0.222482 0.270494 0.251433 0.270607 0.275219 0.253470 0.222045 0.231037 0.258802 0.225205 0.229318 0.00000 -9.14365207e-01 -2.80834224e-01 6.92411739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3241 -0.7138 1.7599 3.0014 -85.5451 -78.8871 -85.1477 1.8927 10.4499 -2.8637 -2.3518 4.3062 -1.9544 1.8927 10.4499 -2.8637 -149.1947 -1.5005 18.7750 -26.2934 -11.8352 25.0279 -32.1067 -0.8817 15.4804 13.9232 -3074.7735 -894.6458 -368.6099 22.4920 205.7734 26.5179 -6.7519 60.8479 -22.5283 -621.6843 -542.8247 -211.7021 -23.0863 31.8608 -4.9218 0 -998.5569584 8.937E-9 8.186E-5 -1.748518,3.2015643,-1.4530463,1.4072013,7.7692755,-2.1290806 C01 [X(C10H13Cl1O2)] -0.9143652 -0.2808342 0.6924117 @ -0.000058486 -0.000027394 0.000185441 -0.000115612 -0.000104358 -0.000029828 -0.000197683 -0.000013719 -0.000020556 -0.000032202 0.000190368 0.000057055 -0.000161627 0.000017255 0.000032863 0.000102362 -0.000039056 0.000029067 0.000176179 0.000105379 0.000019131 0.000068220 -0.000012782 -0.000001836 -0.000059153 -0.000037109 -0.000011173 0.000022217 -0.000267941 -0.000187407 0.000291239 -0.000030348 -0.000202645 0.000043103 0.000044645 -0.000068486 0.000050371 -0.000011755 0.000086298 0.000002337 -0.000005136 -0.000004819 -0.000029427 0.000001122 -0.000001027 0.000006388 0.000012982 0.000041106 -0.000021195 0.000069249 0.000030712 0.000028160 0.000038316 0.000068004 -0.000060362 -0.000011416 -0.000021742 -0.000066461 0.000034758 -0.000018671 -0.000013928 0.000028480 0.000009934 0.000010001 -0.000019311 0.000046052 -0.000003916 0.000006831 0.000005279 0.000006427 -0.000014972 -0.000004101 0.000005970 0.000035016 -0.000040346 0.000007077 0.000010897 0.000001695 187.55879999999996 AuxInfo=1/0/N:10,13,12,8,9,11,4,5,7,6,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:26ClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s6;s5;s7s8;s4;s1s5;s2;s3;s8;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000222084 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.55879999999996 0 1 AuxInfo=1/0/N:10,13,12,8,9,11,4,5,7,6,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:26ClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s6;s5;s7s8;s4;s1s5;s2;s3;s8;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22767.inp" -scrdir="/scratch/" chk=000222084-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222084 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 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000258 0.000079 0.030962 0.010112 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.576876e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.3446602187 164 376 164 53 53 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 26 26 26 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 0 187.55879999999996 AuxInfo=1/0/N:10,13,12,8,9,11,4,5,7,6,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:26ClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s6;s5;s7s8;s4;s1s5;s2;s3;s8;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.810170 0.000000 6.707440 2.888964 0.000000 3.580781 2.442337 3.777451 0.000000 2.855136 3.741577 4.245544 1.430412 0.000000 4.807299 1.418539 2.483406 1.418577 2.447177 0.000000 5.357543 2.465555 1.411222 2.476766 2.834843 1.426764 0.000000 3.730168 4.233766 3.709370 2.467503 1.418186 2.815228 2.434969 0.000000 4.915658 3.750840 2.417839 2.860634 2.460235 2.454832 1.409879 1.407996 0.000000 3.677846 2.863879 5.026560 1.516520 2.571528 2.543611 3.862159 3.867205 4.377006 0.000000 1.940483 4.986028 5.738984 2.543797 1.494348 3.827431 4.328725 2.511223 3.814867 2.988978 0.000000 7.018120 1.482085 3.134181 3.469470 4.669382 2.435471 3.109205 5.025267 4.394723 3.836093 5.910921 0.000000 7.162428 3.050448 1.483772 4.421293 5.080341 3.102065 2.446826 4.709277 3.518837 5.459428 6.538154 3.514672 0.000000 3.818181 5.329672 4.586187 3.456238 2.175616 3.911135 3.427367 1.095921 2.170345 4.744671 2.704148 6.088340 5.602318 0.000000 5.742078 4.621074 2.610421 3.954338 3.461076 3.437631 2.158357 2.192402 1.093984 5.470534 4.702309 5.124086 3.710031 2.528234 0.000000 4.047849 3.556396 5.673638 2.182165 2.948296 3.243578 4.498898 4.267968 4.902724 1.107521 3.056255 4.193254 6.281748 5.045507 5.980431 0.000000 4.621065 2.357048 4.978585 2.161617 3.472113 2.621693 4.043783 4.627216 4.861340 1.100309 4.069368 3.294746 5.200684 5.597005 5.928303 1.787242 0.000000 2.961625 3.694057 5.734811 2.169184 2.840609 3.311018 4.524500 4.191279 4.878629 1.105267 2.865950 4.828447 6.034660 4.937882 5.953802 1.781562 1.792791 0.000000 2.428466 5.106583 6.296068 2.767250 2.189243 4.148234 4.901865 3.394843 4.597870 2.697229 1.098496 5.918787 7.096002 3.681869 5.547224 2.413816 3.788100 2.597157 0.000000 2.438330 5.865931 6.225245 3.457776 2.173451 4.607561 4.849152 2.644505 4.045533 4.051052 1.098522 6.697231 7.145266 2.388977 4.751066 4.012489 5.129010 3.958703 1.809545 0.000000 7.497271 2.139883 2.469890 3.956207 4.947030 2.720029 2.849440 4.990074 4.105904 4.641348 6.305954 1.104942 3.016212 6.001712 4.633534 5.015325 4.242780 5.619986 6.453790 6.972257 0.000000 6.929605 2.133536 3.819645 3.412174 4.541775 2.737695 3.531633 5.023913 4.613310 3.621938 5.629637 1.106464 4.465757 6.035906 5.401196 3.683281 3.213177 4.703342 5.480777 6.376952 1.810098 0.000000 7.757690 2.068656 3.914542 4.310907 5.609102 3.331748 4.060624 6.045538 5.404583 4.409374 6.795246 1.100720 3.947491 7.123716 6.113790 4.782186 3.636194 5.333400 6.734349 7.647014 1.812473 1.807311 0.000000 6.993989 2.351159 2.143165 4.129044 5.052476 2.833292 2.724971 4.991404 3.998126 4.904881 6.453704 2.950220 1.103963 5.983230 4.436576 5.763065 4.465429 5.477692 6.881383 7.199670 2.759715 3.985201 3.187640 0.000000 6.879410 3.706613 2.129838 4.640504 5.104351 3.512005 2.764289 4.634327 3.517215 5.731050 6.494467 4.446884 1.106106 5.418319 3.606115 6.642436 5.581055 6.130419 7.174781 7.054751 4.046002 5.354765 4.902032 1.809863 0.000000 8.250474 3.853791 2.066888 5.429387 6.086533 4.060027 3.333383 5.625344 4.337541 6.446504 7.563156 3.977600 1.100464 6.471502 4.337213 7.216989 6.120149 7.076558 8.108282 8.129991 3.279597 4.958260 4.265162 1.814760 1.806997 0.000000 C10H13ClO2 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 0 187.55879999999996 AuxInfo=1/0/N:10,13,12,8,9,11,4,5,7,6,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:26ClOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s6;s5;s7s8;s4;s1s5;s2;s3;s8;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2199608 0.3992245 0.3410455 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= 5886 NPrTT= 29231 LenC2= 5464 LenP2D= 18384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.93D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -998.370062500818 -998.422185438337 -0.052122937518 -998.530095556691 -0.107910118354 -998.537692760676 -0.007597203985 -998.556291645700 -0.018598885025 -998.556937225546 -0.000645579846 -998.556962366576 -0.000025141029 -998.556973327397 -0.000010960821 -998.556954359677 0.000018967720 -998.556954107567 0.000000252110 -998.556954592365 -0.000000484798 -998.556954682949 -0.000000090584 -998.556954690968 -0.000000008019 -998.556954691185 -0.000000000217 -998.556954691210 -0.000000000025 -998.556954691216 -0.000000000006 -998.556954691 16 9.945945858731e+02 -4.126153626747e+03 1.244657425964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790944. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 3.52D+02 1.30D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 9.60D+01 2.37D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 2.54D-01 4.57D-02. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 7.30D-05 5.97D-04. 48 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 8.34D-09 7.22D-06. 4 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 7.29D-13 6.99D-08. 3 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 6.00D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 367 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.290 2.254 124.284 -2.943 5.258 86.191 308.398 10.410 229.707 -1.280 22.943 149.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1139.900S Fri Dec 1 04:45:37 2017 -100.67321 -18.78616 -18.78533 -9.96724 -9.96347 -9.95519 -9.94552 -9.94251 -9.92671 -9.92292 -9.91448 -9.91087 -9.88994 -9.15164 -6.97724 -6.96399 -6.96381 -0.96890 -0.94794 -0.79285 -0.74868 -0.70833 -0.69140 -0.64599 -0.63909 -0.61678 -0.59144 -0.54062 -0.52388 -0.47044 -0.46029 -0.44558 -0.41716 -0.41493 -0.40702 -0.39317 -0.38457 -0.38059 -0.37436 -0.36975 -0.36048 -0.35248 -0.33534 -0.32714 -0.31947 -0.30033 -0.28577 -0.25452 -0.24427 -0.24155 -0.22841 -0.21219 -0.20522 -0.06921 -0.04082 -0.00220 0.02805 0.05112 0.08275 0.09117 0.10480 0.10811 0.11910 0.12837 0.13725 0.14372 0.14619 0.15319 0.15721 0.16432 0.16884 0.17557 0.17907 0.18520 0.19650 0.20744 0.22292 0.23239 0.24199 0.24545 0.25115 0.26144 0.27499 0.28302 0.29897 0.30757 0.31402 0.32275 0.33658 0.35025 0.36033 0.36718 0.37247 0.37926 0.38524 0.39713 0.41231 0.42021 0.43662 0.44521 0.45682 0.47630 0.48402 0.50320 0.54532 0.55400 0.56802 0.59939 0.61968 0.62435 0.63296 0.69081 0.69896 0.72048 0.73376 0.75352 0.80160 0.82388 0.82985 0.85057 0.86618 0.88634 0.91744 0.92098 0.95306 0.97369 0.98296 0.99759 1.02853 1.06115 1.07851 1.09292 1.09843 1.11624 1.13456 1.13913 1.14390 1.16050 1.17614 1.18894 1.19410 1.21677 1.22308 1.33397 1.41750 1.72069 1.74801 5.91927 5.92575 5.94120 8.68488 22.28079 22.51151 22.52956 22.55099 22.57236 22.60476 22.63835 22.65966 22.70142 22.79740 41.54655 41.56188 217.55782 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 26 Cl O O C C C C C C C C C C H H H H H H H H H H H H H -0.104871 -0.308778 -0.299977 0.216661 0.487875 0.051991 0.211074 -0.405265 -0.367059 -0.827948 -0.800978 -0.527376 -0.528104 0.238054 0.254614 0.222469 0.270477 0.251426 0.270602 0.275223 0.253494 0.222035 0.231043 0.258808 0.225203 0.229309 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O C C C C C C C C C C -0.104871 -0.308778 -0.299977 0.216661 0.487875 0.051991 0.211074 -0.167212 -0.112445 -0.083576 -0.255154 0.179196 0.185216 0.00000 -9.43902022e-01 2.60439320e-01 -6.59979213e-01 1.75290084e+02 2.25353261e+00 1.24284053e+02 -2.94324197e+00 5.25810399e+00 8.61907732e+01 -12.1159 -10.7914 -1.8734 -0.0025 -0.0022 -0.0020 51.0418 62.4272 86.2544 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 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|A|A|A 51.0239 62.3396 86.2482 97.0620 105.2384 131.8952 152.9720 159.1424 176.1251 191.8482 237.5354 299.6403 307.2599 323.3754 365.2790 406.0201 454.8874 476.7196 535.3598 546.5943 575.4883 620.5632 670.1264 725.3110 775.6199 832.2682 840.6089 896.2209 914.8941 950.2148 956.0540 1012.2582 1043.6128 1064.9173 1111.8736 1113.9405 1117.7735 1148.3604 1154.3379 1161.7910 1203.8331 1234.2883 1241.5243 1271.5416 1362.9844 1392.2114 1402.3403 1425.5220 1439.0888 1457.2516 1458.9260 1459.6319 1469.3127 1476.3604 1478.4384 1484.5928 1488.0234 1577.2235 1598.3071 2971.5873 2976.1375 2977.9035 3053.1267 3068.8074 3070.6958 3077.2697 3113.4326 3119.9339 3124.9709 3133.2765 3150.6568 3169.5848 4.6925 5.3597 3.3979 2.8242 2.8498 1.0768 1.2241 1.1258 3.3191 3.0786 4.3893 3.2925 3.5288 3.7284 4.3430 5.2468 4.9353 5.5991 4.0374 5.0028 4.1520 5.5511 3.8430 5.6001 4.8930 1.5889 3.4306 2.0255 3.3272 1.3821 3.7410 3.5820 1.5120 1.7835 1.2396 1.2366 1.3366 1.2765 1.3581 1.5220 3.8865 1.4608 1.4716 3.7919 7.2450 1.2756 1.9534 1.2685 1.3735 1.0634 1.1803 1.2227 1.9974 1.1038 1.1224 1.0646 1.0596 7.4074 6.6640 1.0309 1.0400 1.0312 1.0953 1.1041 1.0577 1.1034 1.0969 1.1028 1.1034 1.0895 1.1110 1.0958 0.0072 0.0123 0.0149 0.0157 0.0186 0.0110 0.0169 0.0168 0.0607 0.0668 0.1459 0.1742 0.1963 0.2297 0.3414 0.5096 0.6017 0.7497 0.6818 0.8806 0.8102 1.2595 1.0168 1.7358 1.7343 0.6485 1.4283 0.9586 1.6408 0.7352 2.0147 2.1625 0.9702 1.1916 0.9029 0.9041 0.9839 0.9918 1.0662 1.2104 3.3185 1.3112 1.3364 3.6122 7.9299 1.4567 2.2634 1.5187 1.6759 1.3306 1.4802 1.5349 2.5406 1.4175 1.4455 1.3824 1.3823 10.8569 10.0301 5.3636 5.4276 5.3878 6.0154 6.1261 5.8758 6.1561 6.2647 6.3247 6.3487 6.3020 6.4980 6.4860 0.5897 2.8095 6.7269 0.0492 6.6844 0.1886 0.0453 0.4004 5.7842 7.6501 9.2356 2.0738 3.2233 4.4969 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