Gaussian 09 GINC-KIMIK2079 CBGUSER 000252577 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:13,14,10,12,11,15,6,9,7,5,8,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHH/rB:;;;;s5;s2s6;s1s3s5;s4s5;s1;s7;s11;s10;s9;s2s12;s6;s10;s10;s11;s13;s13;s13;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9002.inp" -scrdir="/scratch/" chk=000252577.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252577 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 1 1 2 2 3 4 5 5 5 6 6 7 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 8 10 7 15 8 9 6 8 9 7 16 11 14 13 17 18 12 19 15 23 20 21 22 24 25 26 27 1.3741 1.4667 1.4132 1.3928 1.2095 1.2056 1.3432 1.4848 1.5116 1.4432 1.1069 1.3791 1.4952 1.5128 1.1054 1.1044 1.4376 1.0746 1.3723 1.074 1.0962 1.1006 1.0992 1.0993 1.101 1.1008 1.0687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 6 6 8 5 5 7 2 2 6 1 1 3 4 4 5 1 1 1 13 13 17 7 7 12 11 11 15 10 10 10 20 20 21 9 9 9 24 24 25 2 2 12 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 10 15 8 9 9 7 16 16 6 11 11 3 5 5 5 14 14 13 17 18 17 18 18 12 19 19 15 23 23 20 21 22 21 22 22 24 25 26 25 26 26 12 27 27 117.8326 105.8127 118.7725 124.9675 116.2349 127.0067 119.3998 113.5926 117.5774 109.6042 132.818 122.442 109.6189 127.9072 121.1553 124.5465 114.2962 109.5267 100.5392 108.5117 113.4207 112.9144 111.1178 107.0576 127.6077 125.3333 106.776 125.3091 127.9147 111.6034 111.3893 111.5155 107.4841 107.7431 106.8665 111.5151 111.0797 111.0394 107.7081 107.711 107.6091 110.7477 113.0882 136.1641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 10 10 8 8 8 15 15 7 7 8 8 9 9 6 6 9 9 6 6 8 8 5 5 16 16 2 2 6 6 4 4 4 5 5 5 1 1 1 17 17 17 18 18 18 7 7 19 19 11 11 23 23 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 10 10 10 7 7 15 15 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 3 5 13 17 18 6 11 12 27 7 16 7 16 1 3 1 3 4 14 4 14 2 11 2 11 12 19 12 19 24 25 26 24 25 26 20 21 22 20 21 22 20 21 22 15 23 15 23 2 27 2 27 6.0819 -175.8244 77.4587 -162.8746 -46.2107 179.8261 -0.3741 0.1725 -179.7622 178.4149 -1.9533 -3.479 176.1528 -158.5394 19.4215 23.1908 -158.8482 -91.2358 89.2678 86.9134 -92.583 -15.3076 164.9494 165.0424 -14.7005 0.4262 -179.9823 -179.8157 -0.2241 -2.7903 -122.9461 117.3417 176.6865 56.5307 -63.1815 169.4489 -70.4089 48.8892 58.0342 178.1764 -62.5255 -69.5104 50.6318 169.9299 -0.3121 179.554 -179.9154 -0.0494 0.0825 179.9957 -179.779 0.1343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5949 LenP2D= 19957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.15D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00638 0.00775 0.00820 0.00969 0.01072 0.01530 0.01771 0.01844 0.01898 0.02024 0.02124 0.02256 0.02307 0.02873 0.03320 0.04668 0.05128 0.05668 0.05719 0.05810 0.06167 0.07432 0.07558 0.11664 0.13765 0.14799 0.15218 0.15909 0.15999 0.16000 0.16001 0.16002 0.16016 0.16098 0.16287 0.21753 0.22277 0.22770 0.23676 0.24147 0.24519 0.24906 0.24991 0.25003 0.25373 0.26914 0.29770 0.30773 0.31148 0.32931 0.33020 0.33104 0.33214 0.33525 0.33598 0.33657 0.33752 0.33839 0.34098 0.34450 0.36691 0.36879 0.37500 0.37605 0.38126 0.40887 0.41910 0.43854 0.47597 0.50167 0.50771 0.59160 0.86785 1.00607 RFO step: Lambda=-3.66331057D-07. 1 2 3 0.00165105 0.00000185 0.00000000 0.00000153 0.00000092 0.00000092 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 R27 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 D47 D48 D49 D50 D51 D52 2.64604 2.82516 2.68354 2.64570 2.37755 2.37620 2.59850 2.81115 2.88127 2.71319 2.07661 2.64428 2.86703 2.89359 2.08192 2.08688 2.71963 2.05715 2.62431 2.05576 2.08992 2.08385 2.08501 2.08143 2.08876 2.09005 2.05337 2.03445 1.86403 2.04464 2.18172 2.05551 2.24296 2.03146 2.00876 2.09387 1.89452 2.29478 2.15390 1.92358 2.20558 2.09446 2.15136 2.03729 1.92921 1.80663 1.89355 1.95728 1.94577 1.92573 1.87893 2.18855 2.21568 1.86336 2.21801 2.20181 1.91372 1.93385 1.93403 1.88892 1.89138 1.90087 1.92612 1.91329 1.91436 1.91734 1.91392 1.87819 1.92389 2.01884 2.34043 0.07005 -3.08751 1.47306 -2.71112 -0.66542 3.13839 -0.00669 0.00283 -3.13379 3.11659 -0.02153 -0.08142 3.06364 -3.08049 0.04455 0.11334 -3.04481 -1.48389 1.67080 1.60096 -1.52754 -0.05783 3.08818 3.08033 -0.05684 0.00793 3.14149 -3.13769 -0.00413 -0.02446 -2.13851 2.08603 3.10357 0.98952 -1.06912 3.05219 -1.14707 0.96509 1.04594 3.12987 -1.04116 -1.12335 0.96058 3.07274 -0.00612 3.13382 -3.13952 0.00042 0.00199 3.13734 -3.13797 -0.00262 0.00013 0.00013 -0.00002 0.00000 -0.00002 -0.00005 0.00010 -0.00006 -0.00001 0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00017 0.00000 0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00003 -0.00004 0.00005 0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00005 -0.00008 -0.00001 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00009 0.00005 0.00003 -0.00002 -0.00008 -0.00002 -0.00003 0.00002 -0.00005 0.00001 0.00000 -0.00007 0.00001 0.00000 0.00005 0.00000 -0.00007 -0.00008 0.00001 0.00008 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00003 0.00008 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 0.00010 -0.00010 0.00004 -0.00010 0.00006 -0.00002 -0.00002 0.00004 -0.00006 0.00009 -0.00002 -0.00006 0.00004 0.00005 0.00011 -0.00013 0.00002 -0.00008 0.00006 -0.00005 0.00001 0.00000 0.00006 -0.00005 -0.00002 0.00008 -0.00003 0.00006 -0.00003 0.00007 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00015 0.00014 -0.00010 -0.00007 -0.00011 0.00009 -0.00007 -0.00002 -0.00038 -0.00014 0.00058 0.00059 0.00067 0.00062 0.00070 0.00022 -0.00010 -0.00040 -0.00018 -0.00044 -0.00022 -0.00048 -0.00023 -0.00045 -0.00019 0.00065 0.00031 0.00062 0.00028 0.00088 0.00078 0.00067 0.00057 -0.00132 -0.00017 -0.00123 -0.00008 -0.00014 -0.00011 -0.00014 0.00021 0.00025 0.00021 0.00031 0.00032 0.00029 0.00028 0.00029 0.00026 0.00019 0.00020 0.00017 0.00144 0.00068 0.00026 -0.00049 -0.00102 -0.00062 -0.00028 0.00013 0.00032 0.00020 -0.00001 0.00005 -0.00001 -0.00009 0.00005 -0.00008 0.00020 0.00022 -0.00004 -0.00010 0.00005 -0.00003 0.00004 -0.00003 0.00006 -0.00005 -0.00013 -0.00002 0.00002 -0.00002 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 0.00025 0.00012 0.00001 -0.00006 0.00008 0.00012 0.00005 -0.00017 0.00010 -0.00015 0.00005 0.00005 0.00006 -0.00011 -0.00001 0.00033 -0.00033 0.00020 0.00019 0.00021 -0.00016 -0.00022 -0.00018 0.00012 0.00007 -0.00019 -0.00003 -0.00011 0.00014 0.00008 -0.00020 0.00012 -0.00011 0.00010 0.00002 0.00008 -0.00034 -0.00028 0.00017 0.00014 0.00023 -0.00006 0.00009 -0.00003 0.00047 0.00048 0.00003 0.00006 0.00004 -0.00054 -0.00009 0.00048 -0.00025 -0.00056 -0.00026 -0.00002 0.00028 -0.00067 -0.00066 -0.00115 -0.00115 0.00037 0.00089 0.00090 0.00142 -0.00256 -0.00312 -0.00286 -0.00342 -0.00031 -0.00038 0.00021 0.00013 0.00082 0.00078 0.00087 0.00028 0.00024 0.00033 0.00153 0.00131 0.00128 0.00126 0.00105 0.00102 0.00179 0.00158 0.00154 0.00059 0.00056 0.00066 0.00064 -0.00066 0.00025 -0.00064 0.00028 0.00027 0.00021 -0.00002 -0.00003 0.00000 -0.00009 0.00010 -0.00008 0.00013 0.00014 -0.00003 -0.00002 0.00005 -0.00002 0.00004 -0.00004 0.00000 -0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00005 -0.00003 -0.00004 -0.00003 -0.00003 0.00036 0.00002 0.00005 -0.00017 0.00014 0.00010 0.00003 -0.00013 0.00004 -0.00006 0.00002 -0.00002 0.00009 -0.00007 0.00011 0.00020 -0.00031 0.00013 0.00024 0.00016 -0.00015 -0.00023 -0.00012 0.00007 0.00005 -0.00011 -0.00006 -0.00005 0.00011 0.00014 -0.00020 0.00010 -0.00014 0.00009 0.00000 0.00008 -0.00020 -0.00014 0.00007 0.00007 0.00012 0.00004 0.00003 -0.00006 0.00009 0.00034 0.00062 0.00065 0.00071 0.00008 0.00061 0.00070 -0.00035 -0.00096 -0.00044 -0.00046 0.00006 -0.00115 -0.00089 -0.00160 -0.00134 0.00102 0.00120 0.00152 0.00170 -0.00168 -0.00234 -0.00219 -0.00285 -0.00163 -0.00055 -0.00102 0.00005 0.00068 0.00067 0.00073 0.00049 0.00048 0.00054 0.00184 0.00164 0.00157 0.00155 0.00134 0.00127 0.00198 0.00178 0.00171 0.00203 0.00124 0.00093 0.00015 -0.00168 -0.00037 -0.00091 0.00040 2.64631 2.82536 2.68352 2.64568 2.37754 2.37610 2.59860 2.81107 2.88141 2.71333 2.07658 2.64426 2.86709 2.89357 2.08195 2.08685 2.71963 2.05713 2.62427 2.05576 2.08994 2.08385 2.08496 2.08140 2.08872 2.09002 2.05334 2.03481 1.86405 2.04468 2.18156 2.05566 2.24306 2.03149 2.00863 2.09391 1.89447 2.29480 2.15389 1.92367 2.20551 2.09457 2.15156 2.03698 1.92934 1.80687 1.89371 1.95714 1.94554 1.92561 1.87900 2.18860 2.21556 1.86330 2.21796 2.20192 1.91386 1.93365 1.93413 1.88878 1.89147 1.90087 1.92621 1.91309 1.91422 1.91741 1.91399 1.87831 1.92393 2.01887 2.34037 0.07014 -3.08717 1.47367 -2.71047 -0.66471 3.13847 -0.00609 0.00353 -3.13414 3.11563 -0.02197 -0.08188 3.06370 -3.08163 0.04366 0.11174 -3.04615 -1.48287 1.67200 1.60248 -1.52584 -0.05950 3.08584 3.07814 -0.05970 0.00631 3.14094 -3.13871 -0.00408 -0.02378 -2.13783 2.08677 3.10406 0.99001 -1.06858 3.05403 -1.14543 0.96666 1.04749 3.13121 -1.03988 -1.12137 0.96236 3.07445 -0.00409 3.13506 -3.13859 0.00056 0.00030 3.13697 -3.13888 -0.00221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000035 0.009416 0.001651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.132770e-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 R27 1 1 2 2 3 4 5 5 5 6 6 7 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 8 10 7 15 8 9 6 8 9 7 16 11 14 13 17 18 12 19 15 23 20 21 22 24 25 26 27 1.4002 1.495 1.4201 1.4 1.2581 1.2574 1.3751 1.4876 1.5247 1.4358 1.0989 1.3993 1.5172 1.5312 1.1017 1.1043 1.4392 1.0886 1.3887 1.0879 1.1059 1.1027 1.1033 1.1014 1.1053 1.106 1.0866 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 8 7 6 6 8 5 5 7 2 2 6 1 1 3 4 4 5 1 1 1 13 13 17 7 7 12 11 11 15 10 10 10 20 20 21 9 9 9 24 24 25 2 2 12 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 10 15 8 9 9 7 16 16 6 11 11 3 5 5 5 14 14 13 17 18 17 18 18 12 19 19 15 23 23 20 21 22 21 22 22 24 25 26 25 26 26 12 27 27 116.5654 106.8013 117.1491 125.0035 117.7723 128.5123 116.3943 115.0932 119.9701 108.5482 131.4814 123.4095 110.2132 126.3702 120.0037 123.2637 116.7281 110.5357 103.5123 108.4926 112.1439 111.4844 110.3362 107.6548 125.3946 126.9488 106.7628 127.0827 126.1545 109.6481 110.8012 110.8119 108.227 108.368 108.9117 110.3588 109.6235 109.6846 109.8553 109.6597 107.6126 110.231 115.6713 134.0969 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 8 8 8 15 15 7 7 8 8 9 9 6 6 9 9 6 6 8 8 5 5 16 16 2 2 6 6 4 4 4 5 5 5 1 1 1 17 17 17 18 18 18 7 7 19 19 11 11 23 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 8 8 10 10 10 7 7 15 15 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 3 5 13 17 18 6 11 12 27 7 16 7 16 1 3 1 3 4 14 4 14 2 11 2 11 12 19 12 19 24 25 26 24 25 26 20 21 22 20 21 22 20 21 22 15 23 15 23 2 27 2 4.0137 -176.9013 84.3999 -155.3359 -38.1259 179.8164 -0.3836 0.1623 -179.5528 178.5676 -1.2334 -4.6651 175.5339 -176.4988 2.5525 6.4936 -174.455 -85.0208 95.7296 91.7281 -87.5215 -3.3132 176.9399 176.49 -3.257 0.4546 179.9944 -179.7766 -0.2368 -1.4013 -122.5273 119.5209 177.8215 56.6955 -61.2563 174.8775 -65.7222 55.2958 59.928 179.3282 -59.6538 -64.3629 55.0373 176.0553 -0.3506 179.5545 -179.8812 0.0239 0.1138 179.7563 -179.7924 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 196.11529999999993 AuxInfo=1/0/N:13,14,10,12,11,15,6,9,7,5,8,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHH/rB:;;;;s5;s2s6;s1s3s5;s4s5;s1;s7;s11;s10;s9;s2s12;s6;s10;s10;s11;s13;s13;s13;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058221 0.000000 2.265886 5.200384 0.000000 3.316875 3.315599 4.269235 0.000000 2.337313 2.927795 2.423707 2.371561 0.000000 3.552464 2.443021 2.905160 3.280989 1.343157 0.000000 4.802377 1.413194 4.343599 3.672428 2.494086 1.443208 0.000000 1.374117 4.398716 1.209504 3.237935 1.484826 2.434887 3.819105 0.000000 2.668823 2.794514 3.681093 1.205628 1.511631 2.533050 3.080232 2.544429 0.000000 1.466737 6.513309 2.724553 4.585070 3.714531 4.834321 6.168162 2.433417 4.094754 0.000000 6.104231 2.281882 5.337098 4.890011 3.799922 2.586597 1.379137 5.016245 4.427142 7.419313 0.000000 7.011292 2.275424 6.571783 5.300839 4.712023 3.695612 2.265376 6.080797 4.944118 8.408811 1.437616 0.000000 2.433757 7.163479 3.184712 4.740696 4.335397 5.453712 6.776920 3.096734 4.618724 1.512797 7.978344 8.989554 0.000000 3.139262 3.045231 4.579851 2.394537 2.526013 3.379480 3.702248 3.397213 1.495239 4.496106 5.023438 5.309857 5.335784 0.000000 6.449865 1.392848 6.462137 4.476821 4.279100 3.594020 2.238275 5.743148 4.129053 7.902678 2.255853 1.372321 8.525466 4.280615 0.000000 3.915452 3.392182 2.610131 4.243658 2.118685 1.106856 2.141648 2.623251 3.525088 4.982455 2.835440 4.169199 5.587282 4.354782 4.371405 0.000000 1.991538 6.899535 3.726642 4.924898 4.314754 5.503653 6.744318 3.243423 4.408681 1.105359 8.051984 8.928882 2.199931 4.481483 8.288145 5.770952 0.000000 2.097551 6.848461 2.502219 5.352461 4.027660 4.932778 6.327824 2.618881 4.724745 1.104430 7.488630 8.583885 2.193029 5.100714 8.213142 4.852209 1.822431 0.000000 6.559949 3.325555 5.428531 5.650460 4.334925 3.022961 2.205840 5.345607 5.197409 7.768390 1.074635 2.237974 8.276189 5.896740 3.290408 2.872551 8.495944 7.716678 0.000000 3.392938 8.245120 4.078070 5.777859 5.409562 6.511169 7.854058 4.120945 5.675325 2.170580 9.046394 10.076309 1.096225 6.298205 9.612452 6.583025 2.553942 2.617919 9.312261 0.000000 2.791515 7.064835 2.702388 4.815262 4.207245 5.148526 6.496648 2.943642 4.741994 2.171269 7.587775 8.692354 1.100626 5.688526 8.381166 5.133698 3.113863 2.501579 7.767316 1.771460 0.000000 2.624377 6.958446 3.746054 4.165108 4.330076 5.541949 6.741001 3.379699 4.276996 2.171720 7.977615 8.866326 1.099154 5.034058 8.294808 5.861845 2.581613 3.103594 8.375338 1.773202 1.766782 0.000000 8.074920 3.316765 7.541480 6.302740 5.767107 4.703426 3.299018 7.112825 6.003200 9.462447 2.237197 1.074002 10.023584 6.346986 2.201841 5.065992 9.996662 9.610297 2.679871 11.109605 9.687368 9.901616 0.000000 3.860331 3.628344 5.512072 2.582726 3.479912 4.355410 4.522280 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84442 -18.80217 -18.75963 -18.75646 -10.02919 -9.99167 -9.97692 -9.97037 -9.95700 -9.93680 -9.92612 -9.92528 -9.92449 -9.88857 -9.88282 -1.03955 -1.02986 -0.98228 -0.94796 -0.76960 -0.75408 -0.71646 -0.69157 -0.66693 -0.62076 -0.58029 -0.56549 -0.52829 -0.51896 -0.49956 -0.47279 -0.45084 -0.43023 -0.42482 -0.41595 -0.40696 -0.40117 -0.39034 -0.38644 -0.38057 -0.37526 -0.37238 -0.36277 -0.34733 -0.33605 -0.33382 -0.32262 -0.31626 -0.29707 -0.28642 -0.26746 -0.25914 -0.23763 -0.21068 -0.20000 -0.09960 -0.05261 -0.02757 0.00775 0.04124 0.05992 0.07437 0.09532 0.10297 0.10500 0.10972 0.11468 0.12574 0.13777 0.14249 0.14998 0.15616 0.16114 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0.000000 2.053893 7.210407 3.766917 5.003757 4.403266 5.639165 6.919412 3.288196 4.513163 1.101703 8.209407 9.169588 2.197757 4.674400 8.608526 5.826757 0.000000 2.121773 6.997774 2.455603 5.393033 4.022341 4.959684 6.364597 2.590363 4.733044 1.104331 7.492456 8.646774 2.191535 5.141336 8.353321 4.817057 1.810782 0.000000 6.582841 3.338790 5.263205 5.776190 4.354831 2.986767 2.215319 5.290378 5.291439 7.739354 1.088599 2.267093 8.229366 6.052951 3.325495 2.812588 8.552110 7.621684 0.000000 3.441278 8.430868 4.160974 6.055165 5.506542 6.538721 7.902934 4.196822 5.906664 2.169460 9.055955 10.162459 1.105940 6.586285 9.793609 6.462530 2.536877 2.557221 9.208122 0.000000 2.797319 7.108889 2.882435 5.018021 4.261867 5.109808 6.452394 3.030960 4.908100 2.181723 7.516410 8.662077 1.102723 5.898853 8.413857 4.963291 3.110360 2.514126 7.614171 1.789415 0.000000 2.714900 7.260388 4.023676 4.534286 4.570880 5.717503 6.942821 3.603192 4.643714 2.182325 8.173108 9.124079 1.103342 5.460077 8.607896 5.897874 2.551508 3.106838 8.488937 1.791508 1.795003 0.000000 8.231203 3.335957 7.504276 6.430167 5.863751 4.735630 3.345635 7.168476 6.166409 9.596327 2.267748 1.087864 10.137230 6.640637 2.212369 5.096233 10.246538 9.677896 2.749472 11.197884 9.662786 10.171719 0.000000 3.958427 3.898996 5.581977 2.590244 3.524092 4.459026 4.685698 4.354863 2.162803 5.255260 5.982463 6.146185 6.131905 1.101446 5.004701 5.452132 5.144543 5.902298 6.880748 7.071181 6.509792 5.795975 7.149359 0.000000 2.772533 4.285415 4.327499 3.164337 2.829760 3.901984 4.562322 3.208434 2.156367 3.969875 5.892757 6.415633 5.150725 1.105324 5.557891 4.664203 3.869683 4.409709 6.592485 6.019739 5.557017 5.114921 7.465419 1.806082 0.000000 4.028916 2.882881 4.955375 3.149964 2.864963 3.394551 3.485301 3.908506 2.157659 5.417430 4.684241 4.932626 6.477477 1.106007 3.980752 4.334986 5.522643 5.759866 5.532955 7.449188 6.659370 6.418571 5.929419 1.804473 1.784600 0.000000 7.238692 2.111605 7.347256 4.790352 5.092340 4.543524 3.267097 6.576644 4.685951 8.725187 3.348396 2.282405 9.341069 4.855644 1.086595 5.408279 9.140360 9.065848 4.387421 10.436231 9.133232 9.148343 2.788384 5.013025 5.866973 4.213846 0.000000 1.3149817 0.3095742 0.2707988 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5921 LenP2D= 19726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.19D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.996086964415 -725.902151346387 0.093935618028 -726.186450011855 -0.284298665468 -726.269342859511 -0.082892847656 -726.303403287030 -0.034060427519 -726.307761511784 -0.004358224754 -726.308350323858 -0.000588812074 -726.308405902685 -0.000055578827 -726.308412670204 -0.000006767519 -726.308417323398 -0.000004653195 -726.308417277209 0.000000046189 -726.308417461135 -0.000000183926 -726.308417501961 -0.000000040826 -726.308417507849 -0.000000005889 -726.308417508528 -0.000000000679 -726.308417508590 -0.000000000062 -726.308417508588 0.000000000002 -726.308417509 17 7.238032218967e+02 -3.643630583941e+03 1.220870392007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.45398734e-01 3.67535372e-01 9.21159691e-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 27 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005239568 -0.019427026 0.008140918 0.000615195 0.002902030 -0.003896571 -0.015536733 0.064409535 -0.028100719 -0.002766274 -0.047858971 -0.062803391 -0.017957444 -0.006802435 0.001330299 0.022684111 0.025092761 -0.007499765 -0.019843013 -0.001189908 0.003237333 0.022334967 -0.041459538 0.019082753 0.003836788 0.041709585 0.056528640 -0.002907648 -0.002809670 0.010300164 0.008968389 -0.001259916 0.001833279 -0.000059981 0.006689940 -0.003299264 -0.003445809 0.000140491 -0.011300794 -0.000114213 -0.011568379 0.017147083 -0.001646949 -0.007502174 0.003153276 -0.002488135 -0.005748701 -0.000801925 -0.006133788 0.003938263 -0.002281441 -0.002786622 -0.000156680 -0.000209378 -0.002251172 0.008880277 -0.003808661 -0.005944376 0.000766701 0.001762928 0.000736871 0.002629649 0.000101936 0.000618853 -0.004098664 0.002044907 0.010185695 -0.000249697 -0.000849353 0.000053960 -0.003289337 -0.002323432 -0.002140074 0.003249077 -0.000452782 0.001058092 0.002926166 -0.000743193 0.009689743 -0.009913380 0.003707154 0.064409535 0.016832513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.324160299259 -726.324195131441 -0.000034832182 -726.324193008519 0.000002122922 -726.324226686211 -0.000033677692 -726.324226608855 0.000000077356 -726.324226822174 -0.000000213319 -726.324226882382 -0.000000060208 -726.324226891616 -0.000000009234 -726.324226892979 -0.000000001363 -726.324226893042 -0.000000000063 -726.324226893074 -0.000000000032 -726.324226893068 0.000000000005 -726.324226893 12 7.229538712303e+02 -3.608889465227e+03 1.204100163696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.846494 -18.806248 -18.758862 -18.755929 -10.031127 -9.996538 -9.981734 -9.977097 -9.957076 -9.941094 -9.933928 -9.931634 -9.930114 -9.893575 -9.891877 -1.035325 -1.005339 -0.951001 -0.928581 -0.764786 -0.750740 -0.712480 -0.689332 -0.667082 -0.617895 -0.577159 -0.563262 -0.527883 -0.516821 -0.498615 -0.467260 -0.448884 -0.423251 -0.418784 -0.412707 -0.404156 -0.399289 -0.386845 -0.383379 -0.377776 -0.374480 -0.373033 -0.357007 -0.344029 -0.337303 -0.333532 -0.323427 -0.305953 -0.295886 -0.286636 -0.268168 -0.255440 -0.234664 -0.211933 -0.197674 -0.109063 -0.064162 -0.032336 0.003368 0.042605 0.048910 0.061961 0.092631 0.098986 0.103168 0.105469 0.110497 0.122435 0.130984 0.134926 0.142036 0.150742 0.158576 0.162999 0.169907 0.174118 0.188785 0.196686 0.202477 0.212160 0.220711 0.223145 0.230344 0.248539 0.251281 0.262480 0.262959 0.266771 0.272692 0.287905 0.296149 0.304208 0.312326 0.317878 0.323818 0.335848 0.343166 0.354803 0.362272 0.371199 0.376060 0.383279 0.397550 0.399275 0.408276 0.415071 0.432146 0.451519 0.457349 0.464524 0.471627 0.491918 0.514448 0.533107 0.561277 0.567872 0.572204 0.588620 0.598783 0.635849 0.673519 0.697577 0.710371 0.746169 0.750862 0.771988 0.784465 0.810096 0.819139 0.845603 0.856005 0.873933 0.884764 0.905117 0.932744 0.939679 0.959587 0.980108 0.992054 1.028239 1.068104 1.076265 1.084401 1.092714 1.096069 1.107107 1.132277 1.153731 1.159245 1.191203 1.224326 1.266501 1.309619 1.353392 1.375271 1.667639 1.699227 1.723017 1.763984 22.281594 22.411304 22.458699 22.492400 22.541059 22.544948 22.612328 22.614415 22.623732 22.699492 22.760047 41.491312 41.513869 41.536098 41.560405 29.115633 29.115653 29.117195 29.116907 15.956262 15.956374 15.955019 15.956397 15.959603 15.953387 15.952883 15.954784 15.955495 15.954615 15.956790 2.487027 2.475290 2.650709 2.805002 1.712418 1.760954 1.656788 1.642591 1.539648 1.647019 1.593809 1.621253 1.590600 1.612193 1.475034 1.508800 1.418582 1.602773 1.443612 1.518694 1.444197 1.845926 1.395297 1.226604 1.477223 1.719004 1.530885 1.431353 1.420307 1.999933 1.649594 1.426407 1.854956 1.806474 1.439507 1.509622 2.336181 2.430905 1.501917 2.290852 1.783178 2.148198 1.950754 1.805202 1.828265 2.064748 2.151798 1.165876 1.215392 1.200841 1.593724 1.214207 1.403052 1.751765 1.238777 1.285642 1.559420 1.015141 1.215074 1.107027 1.247317 1.583184 1.266676 1.765285 1.483751 1.522814 1.215899 1.223706 1.248660 1.697441 1.990883 1.441978 1.409091 1.450878 1.737571 1.395775 1.955180 1.461044 1.696824 1.401478 1.494352 1.683571 1.551908 2.174932 1.887343 1.800738 1.678178 2.302893 2.064844 2.002070 2.016700 2.351935 2.076879 1.997973 2.524543 2.353735 2.110426 2.059719 2.049948 2.442661 2.847391 2.185853 2.528653 2.419868 2.961964 2.383902 2.623122 2.249173 2.662817 2.675879 2.635139 2.745844 2.652723 2.717066 2.712011 2.779660 2.819438 2.840942 2.721948 2.863531 2.835494 3.003135 2.903806 2.903087 2.819366 2.764760 2.787602 2.739310 2.601189 2.670899 2.636567 2.632874 2.775304 2.812054 2.617542 2.983981 2.886212 3.290301 2.815594 2.964636 5.045730 5.174630 5.367650 5.356869 57.409709 57.401808 57.408128 57.405888 57.399648 57.405792 57.382691 57.386405 57.386239 57.388236 57.399229 105.845086 105.848365 105.843380 105.840753 7.229538712303D+02 PT1461.200S 2018-02-15T23:18:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.274610 -0.255358 -0.208075 -0.157722 0.210966 -0.424767 0.382466 0.136368 0.133803 -0.257634 -0.393260 -0.266610 -0.684582 -0.793793 -0.166992 0.269969 0.217141 0.229937 0.274361 0.222955 0.256782 0.238602 0.266534 0.246576 0.260930 0.264994 0.271017 0.00000 -9.99654 -9.98173 -9.97710 -9.95708 -9.94109 -9.93393 -9.93163 -9.93011 -9.89357 -9.89188 -1.03532 -1.00534 -0.95100 -0.92858 -0.76479 -0.75074 -0.71248 -0.68933 -0.66708 -0.61790 -0.57716 -0.56326 -0.52788 -0.51682 -0.49861 -0.46726 -0.44888 -0.42325 -0.41878 -0.41271 -0.40416 -0.39929 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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 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13240 0.85927 0.94975 0.90570 0.99040 1.18219 1.24028 0.18467 0.37777 0.45938 1.13240 0.85925 0.95792 0.90049 1.06563 1.13960 1.21191 0.22762 0.30779 0.44105 1.13253 0.85917 0.97465 0.85808 1.27969 1.05147 1.04530 0.43152 0.24117 0.38121 1.13257 0.85910 0.98168 0.86981 0.94267 1.22066 1.19285 0.34805 0.33556 0.30946 1.17433 0.81389 0.75280 0.43637 0.89048 0.89955 0.81579 -0.00373 -0.17665 0.21528 1.17437 0.81390 0.75389 0.58583 0.90855 0.95343 0.75566 0.05341 0.17691 0.21717 1.17443 0.81392 0.77381 0.33267 0.94804 0.73964 0.85623 -0.12646 -0.07315 0.18869 1.17460 0.81384 0.80093 0.25276 0.87745 0.82826 0.74644 0.09008 0.08164 0.17070 1.17468 0.81373 0.79509 0.38774 0.64794 0.88376 0.90157 0.14705 0.08429 0.02762 1.17445 0.81418 0.75151 0.60564 0.67052 0.96949 0.93209 0.05377 0.16825 0.11968 1.17435 0.81417 0.75290 0.54027 0.88763 0.93783 0.79980 0.02816 0.19500 0.24919 1.17437 0.81424 0.75536 0.49002 0.94243 0.87801 0.80844 0.15202 0.00455 0.23666 1.17423 0.81440 0.72785 0.67541 0.91431 0.93794 0.86659 0.19596 0.23008 0.12647 1.17421 0.81427 0.73081 0.69818 0.92812 0.93888 0.86946 0.21988 0.23658 0.14957 1.17449 0.81411 0.77771 0.46342 0.71880 0.97258 0.83870 0.04752 0.12970 0.21661 0.50419 0.21710 0.51600 0.26272 0.51024 0.25533 0.50983 0.22405 0.50708 0.27733 0.50828 0.24098 0.50790 0.25682 0.50931 0.23045 0.50607 0.24258 0.50259 0.24306 0.50285 0.24919 0.50898 0.22338 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 27 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.281825 -0.243658 -0.254774 -0.192409 0.181895 -0.393127 0.372176 0.163326 0.136526 -0.259582 -0.379312 -0.256102 -0.663220 -0.759970 -0.153640 0.278713 0.221283 0.234431 0.266112 0.215582 0.250741 0.235282 0.260244 0.251354 0.254348 0.247965 0.267641 0.00000 7.09708524e-01 4.20761082e-01 7.90599804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8039 1.0695 2.0095 2.9045 -59.1925 -93.6437 -87.7094 3.7175 -2.8659 -6.0612 20.9893 -13.4618 -7.5276 3.7175 -2.8659 -6.0612 33.9121 35.3473 -17.0804 38.3889 -1.2629 -8.2914 -0.8570 7.3340 1.0651 -9.1869 -3347.8018 -830.5521 -375.1674 -41.0956 -29.3634 0.0406 65.6149 25.4754 97.1602 -798.0230 -771.6758 -191.1284 7.9513 -7.6924 -10.5862 0 -726.3242269 5.221E-9 5.14E-5 15.6050648,-10.0085107,-5.5965541,2.7638611,-2.1307518,-4.5063261 C01 [X(C11H12O4)] 0.7097085 0.4207611 0.7905998 @ -0.000009296 0.000007591 0.000008934 0.000003469 0.000013668 0.000006430 0.000003383 -0.000023782 0.000004043 0.000006363 0.000038309 0.000038136 -0.000119451 0.000004046 -0.000034522 0.000019196 0.000027678 -0.000048435 0.000081496 0.000055457 0.000171900 0.000188893 0.000000555 0.000032863 -0.000027930 -0.000042924 -0.000040228 -0.000027909 -0.000021001 -0.000016268 -0.000021394 -0.000083570 -0.000217673 0.000032386 0.000027494 0.000154606 -0.000035291 -0.000022064 0.000001307 0.000017836 -0.000008521 0.000033902 -0.000010203 -0.000008231 -0.000124831 0.000003972 -0.000008045 0.000018747 -0.000037472 -0.000010442 -0.000000660 -0.000029838 -0.000018920 -0.000017383 0.000006638 -0.000020796 -0.000000887 -0.000003449 0.000007152 -0.000019894 -0.000001327 -0.000013290 0.000019893 -0.000007555 0.000020626 0.000020768 -0.000009037 0.000012320 0.000027361 0.000002171 0.000034568 0.000004936 0.000003563 0.000002336 -0.000015933 -0.000017818 0.000002204 -0.000010260 -0.000011395 0.000027582 0.000003150 196.11529999999993 AuxInfo=1/0/N:13,14,10,12,11,15,6,9,7,5,8,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHH/rB:;;;;s5;s2s6;s1s3s5;s4s5;s1;s7;s11;s10;s9;s2s12;s6;s10;s10;s11;s13;s13;s13;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000252577 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:13,14,10,12,11,15,6,9,7,5,8,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHH/rB:;;;;s5;s2s6;s1s3s5;s4s5;s1;s7;s11;s10;s9;s2s12;s6;s10;s10;s11;s13;s13;s13;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19931.inp" -scrdir="/scratch/" chk=000252577-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 000252577 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000203 0.000061 0.037203 0.012753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.087668e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.5112354358 174 408 174 55 55 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 27 27 27 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 0 196.11529999999993 AuxInfo=1/0/N:13,14,10,12,11,15,6,9,7,5,8,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHH/rB:;;;;s5;s2s6;s1s3s5;s4s5;s1;s7;s11;s10;s9;s2s12;s6;s10;s10;s11;s13;s13;s13;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.244259 0.000000 2.341704 5.237931 0.000000 3.300803 3.265388 4.477721 0.000000 2.369168 3.006077 2.452671 2.413146 0.000000 3.631417 2.472857 2.869292 3.301275 1.375068 0.000000 4.898357 1.420068 4.297611 3.689902 2.531975 1.435758 0.000000 1.400223 4.481804 1.258143 3.332880 1.487597 2.443472 3.831140 0.000000 2.686310 2.890310 3.772894 1.257429 1.524704 2.573097 3.147679 2.579030 0.000000 1.495008 6.708789 2.777684 4.659631 3.759727 4.897808 6.250754 2.463339 4.168951 0.000000 6.197240 2.288846 5.255642 4.991739 3.856200 2.584748 1.399294 5.023003 4.540427 7.481767 0.000000 7.155283 2.287656 6.527205 5.394946 4.790398 3.708636 2.291447 6.122572 5.086484 8.534567 1.439166 0.000000 2.487116 7.344586 3.349612 4.980243 4.452552 5.510386 6.847645 3.215737 4.841898 1.531223 8.024671 9.096604 0.000000 3.255443 3.380607 4.619929 2.444522 2.589848 3.519177 3.904531 3.438849 1.517170 4.634284 5.235926 5.597408 5.619698 0.000000 6.640135 1.400045 6.480429 4.494181 4.368027 3.624781 2.264087 5.824118 4.260330 8.097892 2.269934 1.388726 8.704220 4.622031 0.000000 3.935225 3.430151 2.465154 4.240633 2.107570 1.098896 2.146438 2.565045 3.532368 4.964683 2.829745 4.178931 5.514032 4.459092 4.407657 0.000000 2.053894 7.210407 3.766917 5.003757 4.403266 5.639165 6.919412 3.288195 4.513163 1.101702 8.209408 9.169588 2.197756 4.674401 8.608526 5.826757 0.000000 2.121773 6.997774 2.455603 5.393033 4.022341 4.959684 6.364597 2.590363 4.733043 1.104330 7.492457 8.646774 2.191535 5.141336 8.353322 4.817057 1.810781 0.000000 6.582842 3.338790 5.263205 5.776191 4.354832 2.986767 2.215319 5.290379 5.291439 7.739354 1.088599 2.267093 8.229366 6.052951 3.325496 2.812589 8.552111 7.621685 0.000000 3.441278 8.430869 4.160974 6.055166 5.506542 6.538721 7.902934 4.196822 5.906664 2.169461 9.055956 10.162459 1.105941 6.586286 9.793609 6.462530 2.536877 2.557221 9.208123 0.000000 2.797319 7.108889 2.882436 5.018022 4.261867 5.109808 6.452394 3.030959 4.908100 2.181724 7.516410 8.662077 1.102724 5.898853 8.413857 4.963291 3.110360 2.514127 7.614171 1.789415 0.000000 2.714901 7.260389 4.023677 4.534286 4.570880 5.717504 6.942822 3.603192 4.643714 2.182326 8.173109 9.124079 1.103342 5.460078 8.607897 5.897874 2.551509 3.106839 8.488938 1.791509 1.795004 0.000000 8.231203 3.335957 7.504276 6.430167 5.863751 4.735630 3.345635 7.168476 6.166408 9.596327 2.267748 1.087864 10.137230 6.640637 2.212369 5.096233 10.246538 9.677896 2.749472 11.197884 9.662786 10.171719 0.000000 3.958427 3.898997 5.581977 2.590245 3.524092 4.459026 4.685698 4.354863 2.162804 5.255260 5.982464 6.146184 6.131905 1.101446 5.004701 5.452133 5.144544 5.902298 6.880748 7.071182 6.509793 5.795975 7.149359 0.000000 2.772533 4.285417 4.327499 3.164337 2.829761 3.901984 4.562323 3.208434 2.156367 3.969875 5.892758 6.415633 5.150725 1.105325 5.557892 4.664204 3.869683 4.409709 6.592487 6.019740 5.557018 5.114922 7.465420 1.806082 0.000000 4.028915 2.882881 4.955375 3.149964 2.864962 3.394550 3.485301 3.908506 2.157659 5.417429 4.684241 4.932626 6.477477 1.106006 3.980752 4.334986 5.522644 5.759865 5.532956 7.449188 6.659370 6.418571 5.929419 1.804473 1.784600 0.000000 7.238692 2.111605 7.347255 4.790352 5.092340 4.543523 3.267097 6.576644 4.685951 8.725187 3.348396 2.282405 9.341069 4.855643 1.086594 5.408279 9.140360 9.065848 4.387421 10.436231 9.133232 9.148343 2.788384 5.013025 5.866973 4.213846 0.000000 C11H12O4 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 0 196.11529999999993 AuxInfo=1/0/N:13,14,10,12,11,15,6,9,7,5,8,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHH/rB:;;;;s5;s2s6;s1s3s5;s4s5;s1;s7;s11;s10;s9;s2s12;s6;s10;s10;s11;s13;s13;s13;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3149818 0.3095742 0.2707988 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= 6555 NPrTT= 33762 LenC2= 5921 LenP2D= 19726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.19D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.011729210769 -726.068742579767 -0.057013368999 -726.115099859355 -0.046357279588 -725.559022551203 0.556077308152 -726.284268424153 -0.725245872950 -726.299322052714 -0.015053628561 -726.322842372407 -0.023520319693 -726.324066288836 -0.001223916429 -726.324129672115 -0.000063383279 -726.324169519121 -0.000039847007 -726.324210028268 -0.000040509147 -726.324209065604 0.000000962664 -726.324210332926 -0.000001267322 -726.324210331358 0.000000001568 -726.324210361296 -0.000000029938 -726.324210367583 -0.000000006287 -726.324210367811 -0.000000000228 -726.324210367837 -0.000000000026 -726.324210367851 -0.000000000014 -726.324210368 19 7.229539796442e+02 -3.608889631712e+03 1.204100206264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595620. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 8.16D+02 2.38D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 2.19D+02 3.24D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 9.19D-01 1.17D-01. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 4.05D-04 2.34D-03. 60 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 5.29D-08 2.24D-05. 6 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 4.96D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 1.14D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.764 -8.115 126.910 6.101 2.739 82.007 456.387 -21.623 263.382 19.347 19.286 143.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1243.900S 2018-02-15T23:23:29.000+01:00 -18.84649 -18.80625 -18.75887 -18.75592 -10.03114 -9.99653 -9.98173 -9.97710 -9.95707 -9.94109 -9.93392 -9.93163 -9.93012 -9.89358 -9.89187 -1.03532 -1.00534 -0.95100 -0.92859 -0.76479 -0.75074 -0.71248 -0.68933 -0.66708 -0.61790 -0.57716 -0.56326 -0.52788 -0.51682 -0.49862 -0.46726 -0.44888 -0.42325 -0.41878 -0.41271 -0.40416 -0.39929 -0.38684 -0.38338 -0.37778 -0.37448 -0.37303 -0.35701 -0.34403 -0.33730 -0.33353 -0.32343 -0.30595 -0.29589 -0.28664 -0.26817 -0.25544 -0.23467 -0.21193 -0.19767 -0.10907 -0.06416 -0.03234 0.00337 0.04261 0.04892 0.06196 0.09263 0.09899 0.10317 0.10547 0.11050 0.12244 0.13099 0.13492 0.14203 0.15073 0.15856 0.16300 0.16990 0.17411 0.18879 0.19669 0.20247 0.21216 0.22071 0.22316 0.23035 0.24856 0.25128 0.26248 0.26294 0.26679 0.27270 0.28790 0.29616 0.30420 0.31233 0.31787 0.32381 0.33586 0.34316 0.35480 0.36227 0.37121 0.37608 0.38327 0.39756 0.39928 0.40831 0.41508 0.43216 0.45152 0.45735 0.46454 0.47163 0.49191 0.51444 0.53311 0.56128 0.56787 0.57220 0.58862 0.59877 0.63583 0.67353 0.69757 0.71038 0.74617 0.75086 0.77198 0.78447 0.81010 0.81914 0.84559 0.85599 0.87393 0.88476 0.90513 0.93273 0.93968 0.95958 0.98013 0.99204 1.02823 1.06811 1.07628 1.08440 1.09272 1.09607 1.10710 1.13227 1.15374 1.15924 1.19119 1.22432 1.26650 1.30961 1.35340 1.37526 1.66763 1.69923 1.72302 1.76397 22.28160 22.41130 22.45870 22.49240 22.54106 22.54495 22.61233 22.61442 22.62373 22.69950 22.76005 41.49132 41.51386 41.53610 41.56040 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 27 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.281809 -0.243656 -0.254723 -0.192431 0.181999 -0.393128 0.372239 0.163166 0.136510 -0.259476 -0.379281 -0.256142 -0.663204 -0.760004 -0.153676 0.278695 0.221256 0.234420 0.266091 0.215571 0.250741 0.235270 0.260255 0.251371 0.254339 0.247959 0.267647 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 O O O O C C C C C C C C C C C -0.281809 -0.243656 -0.254723 -0.192431 0.181999 -0.114433 0.372239 0.163166 0.136510 0.196200 -0.113190 0.004113 0.038378 -0.006335 0.113971 0.00000 7.04666450e-01 -1.23883456e-01 -8.91067477e-01 2.39763863e+02 -8.11487398e+00 1.26910242e+02 6.10124331e+00 2.73942815e+00 8.20073378e+01 -5.1858 -1.7430 -0.0008 0.0003 0.0006 7.4474 36.8634 43.3104 51.4259 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 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|A|A|A 36.8488 43.3051 51.4182 68.9356 81.5437 94.5381 108.8982 122.6060 133.3560 195.6349 203.5281 219.0453 283.1367 310.9461 336.3749 368.0827 430.0890 486.2854 539.1570 576.1612 587.1118 664.8847 673.8091 704.1189 723.4142 735.9630 744.7623 813.6367 820.2553 839.7350 870.3001 883.1079 888.0262 942.1805 951.8262 983.1404 1012.0197 1019.3634 1040.3453 1052.8263 1095.1725 1134.3639 1155.9112 1163.9667 1179.3094 1225.1856 1276.0176 1277.6273 1336.3963 1353.5189 1363.7486 1375.0737 1390.2571 1438.6364 1449.6719 1456.1335 1461.6062 1464.0836 1484.9163 1535.7208 1594.8724 1619.9870 1650.2752 2986.7792 2993.9316 3028.9145 3077.1487 3089.8212 3094.2181 3114.0369 3118.9555 3120.0497 3221.3590 3236.5064 3268.2088 4.3010 4.3497 3.6955 4.3710 4.4051 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