Gaussian 09 GINC-KIMIK2034 CBGUSER 000257459 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.4968999999998 0 1 AuxInfo=1/0/N:12,16,6,11,10,17,8,7,14,15,13,18,9,2,3,1,5,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s7;s7;s8;s8;s1s9;s2s10;s3s11;s12;s13s14;s5s15s16;s6;s6;s10;s11;s12;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15591.inp" -scrdir="/scratch/" chk=000257459.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 000257459 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 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 15 16 16 17 13 14 15 9 26 18 27 7 8 19 20 9 10 11 12 13 14 21 15 22 16 23 17 17 18 18 24 25 1.7083 1.7216 1.7098 1.3704 1.0007 1.3688 0.9917 1.5024 1.5066 1.1165 1.1134 1.4116 1.3996 1.4047 1.4037 1.4086 1.3974 1.0921 1.3925 1.0912 1.3959 1.0922 1.3939 1.3985 1.4094 1.4018 1.0867 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 18 7 7 7 8 8 19 6 6 9 6 6 11 4 4 7 7 7 14 8 8 15 8 8 16 1 1 9 2 2 10 3 3 11 12 12 18 13 13 14 5 5 15 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 26 27 8 19 20 19 20 20 9 10 10 11 12 12 7 13 13 14 21 21 15 22 22 16 23 23 9 17 17 10 17 17 11 18 18 18 24 24 14 25 25 15 16 16 111.2209 111.8946 112.1117 110.5798 109.4942 109.0865 110.8963 104.4017 120.4279 121.0779 118.4926 119.7431 120.3555 119.8976 123.5742 115.3728 121.0517 119.645 120.0868 120.2666 119.7155 120.7369 119.5476 120.8636 119.9421 119.1917 119.2674 120.5001 120.2324 118.9183 118.7172 122.3645 120.6592 119.3585 119.9823 118.883 120.3727 120.7438 118.2125 120.6931 121.0944 115.6205 123.7221 120.6574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 26 26 27 27 8 8 19 19 20 20 7 7 19 19 20 20 6 6 10 10 6 6 9 9 6 6 12 12 6 6 11 11 4 4 7 7 7 7 21 21 8 8 22 22 8 8 23 23 1 1 9 9 2 2 10 10 3 3 11 11 12 12 24 24 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 13 15 16 9 10 9 10 9 10 11 12 11 12 11 12 4 13 4 13 14 21 14 21 15 22 15 22 16 23 16 23 1 17 1 17 2 17 2 17 3 18 3 18 18 24 18 24 14 25 14 25 13 25 13 25 5 16 5 16 5 15 5 15 -3.9663 176.4337 179.2378 -0.8384 -100.7368 78.8054 21.2393 -159.2185 135.7427 -44.7151 -127.4716 53.2373 109.7035 -69.5875 -4.7415 175.9674 0.387 179.9652 -179.1668 0.4114 -179.926 -0.376 -0.3752 179.1748 -179.0009 1.0476 0.2934 -179.6581 179.0913 -1.4941 -0.1987 179.216 -0.467 179.3806 179.9219 -0.2304 -179.8622 0.1668 0.5886 -179.3823 179.8662 -0.2206 -0.1817 179.7315 0.0293 179.7937 -179.3897 0.3747 179.8566 -0.1188 0.0109 -179.9646 -179.9507 0.0246 0.0203 179.9956 -0.1076 179.9661 179.978 0.0517 -179.8755 0.0446 0.3611 -179.7188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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= 9591 NPrTT= 47373 LenC2= 8079 LenP2D= 25689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.98D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00839 0.01034 0.01584 0.01635 0.01994 0.02031 0.02054 0.02067 0.02079 0.02081 0.02098 0.02100 0.02105 0.02106 0.02114 0.02128 0.02133 0.02142 0.02144 0.02259 0.02828 0.05352 0.06567 0.10548 0.14012 0.15385 0.15776 0.15997 0.16002 0.16016 0.16050 0.16355 0.18530 0.21290 0.22629 0.23568 0.23622 0.24126 0.24447 0.24891 0.24995 0.25036 0.25074 0.25613 0.25762 0.27296 0.30876 0.31979 0.32207 0.33171 0.33865 0.34512 0.34587 0.34633 0.34734 0.34901 0.35224 0.35396 0.41507 0.41544 0.41628 0.43207 0.43502 0.44792 0.45136 0.45399 0.45772 0.46506 0.46682 0.48082 0.48415 0.49395 0.51331 0.52840 RFO step: Lambda=-7.38085531D-08. 1 2 0.00092899 0.00000025 0.00000014 0.00000004 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 R28 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.42056 3.44561 3.41999 2.63505 1.88158 2.63519 1.87012 2.88209 2.89633 2.09514 2.09082 2.69753 2.67214 2.68277 2.68172 2.67458 2.65785 2.06819 2.65833 2.07038 2.66053 2.06995 2.66018 2.65845 2.67581 2.68026 2.07409 2.06454 1.93217 1.93972 2.00667 1.90904 1.88969 1.89745 1.90278 1.85203 2.09526 2.10622 2.08083 2.10094 2.11575 2.06545 2.14053 2.06041 2.08171 2.09288 2.09289 2.09733 2.10645 2.10092 2.07576 2.10954 2.08713 2.08651 2.08300 2.07547 2.12471 2.08080 2.07560 2.12678 2.08555 2.08643 2.11120 2.10639 2.09319 2.08360 2.05920 2.10328 2.12069 2.06221 2.15364 2.06734 0.32833 -2.84866 -3.12695 0.01281 -0.96115 2.22573 1.17898 -1.91733 -3.09338 0.09350 2.39108 -0.80046 0.24474 -2.94680 -1.76695 1.32469 0.03478 -3.07101 3.13174 0.02596 3.07813 -0.04893 -0.01855 3.13758 3.09001 -0.04067 -0.00305 -3.13373 -3.09012 0.05598 0.00251 -3.13458 0.02036 -3.12340 3.12779 -0.01597 -3.14082 0.00060 -0.01380 3.12762 3.14093 0.00167 -0.01142 3.13250 -0.00057 -3.13860 3.13652 -0.00151 3.13764 0.00111 -0.00180 -3.13833 -3.13212 0.00436 0.00965 -3.13705 0.00092 -3.13894 3.14017 0.00032 -3.14062 -0.00087 -0.00257 3.13718 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00007 0.00001 0.00004 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00007 -0.00007 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00005 -0.00002 0.00005 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00005 -0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00046 0.00044 -0.00002 -0.00004 -0.00002 0.00020 0.00004 0.00026 0.00001 0.00024 -0.00001 -0.00025 -0.00007 -0.00031 -0.00002 -0.00026 0.00016 0.00018 -0.00006 -0.00005 -0.00017 -0.00015 0.00006 0.00007 -0.00015 -0.00011 0.00008 0.00012 0.00015 0.00020 -0.00009 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00005 -0.00006 0.00004 0.00007 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00006 -0.00004 -0.00005 -0.00003 0.00004 0.00003 0.00001 0.00000 -0.00010 -0.00011 -0.00009 0.00000 0.00000 0.00010 0.00001 0.00007 0.00002 -0.00004 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00008 0.00002 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00003 0.00000 -0.00004 0.00021 0.00001 -0.00016 0.00001 -0.00009 0.00001 0.00012 -0.00018 0.00005 -0.00001 0.00005 -0.00005 0.00008 -0.00005 -0.00003 0.00003 -0.00004 0.00001 0.00012 -0.00009 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00007 -0.00008 0.00010 0.00002 -0.00012 0.00009 0.00005 -0.00014 0.00005 0.00002 -0.00007 0.00016 -0.00011 -0.00004 -0.00002 -0.00003 0.00005 -0.00071 -0.00088 0.00025 0.00035 -0.00007 -0.00001 0.00010 0.00016 0.00003 0.00009 -0.00058 -0.00090 -0.00075 -0.00107 -0.00071 -0.00103 -0.00024 -0.00007 -0.00030 -0.00013 0.00007 0.00002 0.00013 0.00008 -0.00030 -0.00046 0.00001 -0.00015 0.00025 0.00027 -0.00006 -0.00004 0.00026 0.00018 0.00010 0.00002 0.00011 -0.00002 0.00017 0.00003 -0.00006 0.00001 0.00009 0.00016 0.00010 0.00008 0.00008 0.00006 0.00001 -0.00009 0.00008 -0.00002 -0.00022 -0.00012 -0.00008 0.00002 0.00020 0.00009 0.00013 0.00002 -0.00019 -0.00008 -0.00017 -0.00006 -0.00011 -0.00012 -0.00011 -0.00002 0.00001 0.00007 0.00001 0.00008 0.00002 -0.00004 0.00003 0.00003 0.00000 0.00004 -0.00001 0.00005 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00002 -0.00005 0.00026 0.00002 -0.00017 0.00002 -0.00014 -0.00002 0.00017 -0.00020 0.00002 -0.00004 0.00006 -0.00004 0.00012 -0.00011 -0.00002 0.00004 -0.00004 0.00000 0.00010 -0.00009 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00006 -0.00007 0.00008 0.00002 -0.00010 0.00009 0.00003 -0.00012 0.00003 0.00001 -0.00004 0.00013 -0.00009 -0.00004 -0.00004 -0.00002 0.00005 -0.00025 -0.00044 0.00023 0.00032 -0.00009 0.00020 0.00014 0.00042 0.00004 0.00032 -0.00059 -0.00115 -0.00082 -0.00138 -0.00073 -0.00130 -0.00008 0.00011 -0.00036 -0.00018 -0.00009 -0.00013 0.00019 0.00015 -0.00045 -0.00057 0.00009 -0.00003 0.00040 0.00048 -0.00015 -0.00007 0.00029 0.00021 0.00011 0.00003 0.00009 -0.00005 0.00013 -0.00001 -0.00007 -0.00001 0.00005 0.00011 0.00013 0.00014 0.00006 0.00007 0.00002 -0.00010 0.00010 -0.00002 -0.00024 -0.00011 -0.00009 0.00003 0.00014 0.00005 0.00008 -0.00001 -0.00014 -0.00005 -0.00016 -0.00006 3.42044 3.44549 3.41988 2.63503 1.88159 2.63526 1.87013 2.88217 2.89636 2.09510 2.09084 2.69757 2.67214 2.68280 2.68171 2.67463 2.65786 2.06819 2.65834 2.07038 2.66055 2.06995 2.66016 2.65844 2.67584 2.68021 2.07409 2.06457 1.93215 1.93967 2.00693 1.90906 1.88952 1.89747 1.90265 1.85201 2.09543 2.10601 2.08085 2.10090 2.11581 2.06541 2.14065 2.06030 2.08169 2.09291 2.09286 2.09733 2.10655 2.10083 2.07575 2.10952 2.08713 2.08653 2.08300 2.07554 2.12464 2.08088 2.07562 2.12668 2.08564 2.08646 2.11108 2.10643 2.09320 2.08355 2.05933 2.10319 2.12066 2.06217 2.15363 2.06739 0.32808 -2.84909 -3.12672 0.01313 -0.96124 2.22593 1.17912 -1.91690 -3.09334 0.09382 2.39049 -0.80161 0.24393 -2.94818 -1.76769 1.32339 0.03470 -3.07090 3.13138 0.02578 3.07804 -0.04906 -0.01836 3.13773 3.08956 -0.04124 -0.00296 -3.13376 -3.08972 0.05645 0.00236 -3.13465 0.02065 -3.12319 3.12790 -0.01594 -3.14073 0.00055 -0.01366 3.12761 3.14086 0.00166 -0.01138 3.13261 -0.00044 -3.13845 3.13657 -0.00144 3.13766 0.00101 -0.00169 -3.13835 -3.13235 0.00425 0.00956 -3.13703 0.00106 -3.13888 3.14025 0.00031 -3.14077 -0.00092 -0.00273 3.13712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.003026 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.476555e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 15 16 16 17 13 14 15 9 26 18 27 7 8 19 20 9 10 11 12 13 14 21 15 22 16 23 17 17 18 18 24 25 1.8101 1.8233 1.8098 1.3944 0.9957 1.3945 0.9896 1.5251 1.5327 1.1087 1.1064 1.4275 1.414 1.4197 1.4191 1.4153 1.4065 1.0944 1.4067 1.0956 1.4079 1.0954 1.4077 1.4068 1.416 1.4183 1.0976 1.0925 -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 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 9 18 7 7 7 8 8 19 6 6 9 6 6 11 4 4 7 7 7 14 8 8 15 8 8 16 1 1 9 2 2 10 3 3 11 12 12 18 13 13 14 5 5 15 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 26 27 8 19 20 19 20 20 9 10 10 11 12 12 7 13 13 14 21 21 15 22 22 16 23 23 9 17 17 10 17 17 11 18 18 18 24 24 14 25 25 15 16 16 110.7053 111.1378 114.9739 109.3799 108.2712 108.716 109.0215 106.1133 120.0498 120.6773 119.2228 120.3752 121.2234 118.3415 122.6434 118.0529 119.2731 119.9129 119.9139 120.1679 120.6906 120.374 118.9324 120.8676 119.5836 119.5482 119.3472 118.9159 121.7368 119.2213 118.9231 121.8556 119.4933 119.5436 120.9629 120.6875 119.931 119.3812 117.9832 120.5093 121.5068 118.1557 123.3947 118.4496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 26 26 27 27 8 8 19 19 20 20 7 7 19 19 20 20 6 6 10 10 6 6 9 9 6 6 12 12 6 6 11 11 4 4 7 7 7 7 21 21 8 8 22 22 8 8 23 23 1 1 9 9 2 2 10 10 3 3 11 11 12 12 24 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 7 13 15 16 9 10 9 10 9 10 11 12 11 12 11 12 4 13 4 13 14 21 14 21 15 22 15 22 16 23 16 23 1 17 1 17 2 17 2 17 3 18 3 18 18 24 18 24 14 25 14 25 13 25 13 25 5 16 5 16 5 15 5 18.8119 -163.2159 -179.1611 0.7339 -55.0697 127.5251 67.5506 -109.8546 -177.2375 5.3572 136.9988 -45.8632 14.0228 -168.8391 -101.239 75.899 1.9926 -175.9558 179.4356 1.4872 176.3637 -2.8035 -1.0628 179.77 177.0447 -2.3299 -0.1747 -179.5493 -177.0511 3.2072 0.1436 -179.5981 1.1666 -178.9576 179.209 -0.9152 -179.9555 0.0344 -0.7904 179.1995 179.9619 0.0956 -0.6546 179.4792 -0.0326 -179.8284 179.7092 -0.0866 179.7734 0.0633 -0.1029 -179.813 -179.457 0.25 0.553 -179.7399 0.0525 -179.8478 179.9187 0.0184 -179.9444 -0.0497 -0.1475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.4968999999998 AuxInfo=1/0/N:12,16,6,11,10,17,8,7,14,15,13,18,9,2,3,1,5,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s7;s7;s8;s8;s1s9;s2s10;s3s11;s12;s13s14;s5s15s16;s6;s6;s10;s11;s12;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.381311 0.000000 9.898051 8.286658 0.000000 2.842172 5.853132 7.718155 0.000000 9.203965 8.589287 2.851057 7.267383 0.000000 5.217042 5.214956 5.215419 2.934417 5.665447 0.000000 4.014887 3.994492 6.254751 2.451600 6.407940 1.502404 0.000000 5.996090 5.755886 4.000757 3.737222 4.159259 1.506627 2.496239 0.000000 2.693505 4.485953 7.384104 1.370423 7.131870 2.529438 1.411613 3.437435 0.000000 4.513944 2.691362 6.424811 3.697980 6.774010 2.527268 1.399618 3.245130 2.415906 0.000000 7.351046 6.350404 2.700152 5.108824 3.637332 2.518526 3.627398 1.404692 4.752054 4.047592 0.000000 5.674959 6.139640 4.504276 3.595667 3.689897 2.525453 3.020501 1.403718 3.497221 3.832453 2.430899 0.000000 1.708252 3.977338 8.481284 2.348725 8.089674 3.829581 2.455202 4.656944 1.408584 2.805970 5.929551 4.575631 0.000000 3.981416 1.721597 7.650692 4.131868 7.763177 3.804267 2.417973 4.496152 2.764362 1.397432 5.365804 4.815016 2.396281 0.000000 8.254963 7.211098 1.709809 6.083225 2.351246 3.796957 4.780417 2.418991 5.796370 5.127410 1.392527 2.794662 6.906499 6.341805 0.000000 6.804814 7.030855 4.005572 4.885684 2.443139 3.813435 4.346036 2.435001 4.826038 4.967047 2.820038 1.395875 5.788054 5.887975 2.442546 0.000000 2.697831 2.689525 8.609496 3.639160 8.386145 4.340901 2.838578 5.102753 2.429903 2.449706 6.198964 5.153992 1.393938 1.398534 7.154239 6.273042 0.000000 8.015577 7.517789 2.696799 5.988595 1.368797 4.299683 5.068249 2.793145 5.824348 5.513840 2.426328 2.409069 6.844023 6.566860 1.409388 1.401753 7.184224 0.000000 5.160339 6.094666 5.794292 2.521984 6.118528 1.116517 2.164051 2.148641 2.648281 3.423890 3.172746 2.889830 4.044414 4.564844 4.372026 4.181849 4.840669 4.774642 0.000000 5.988717 5.274286 5.139817 3.839874 6.134741 1.113360 2.147835 2.169352 3.333943 2.737129 2.608474 3.448337 4.522562 4.082861 3.998590 4.603533 4.834433 4.811677 1.761969 0.000000 5.605965 2.836974 5.806121 4.604977 6.526581 2.744034 2.164304 3.246631 3.412293 1.092119 3.665681 4.072579 3.897904 2.164252 4.723225 5.055082 3.432897 5.322985 3.785065 2.612518 0.000000 7.835688 6.410778 2.850655 5.595943 4.501866 2.735116 3.906159 2.175040 5.161887 4.180857 1.091228 3.424922 6.335998 5.552339 2.151429 3.911238 6.511524 3.413561 3.394306 2.354509 3.610650 0.000000 4.729229 6.019202 5.596422 2.786626 4.585910 2.733386 2.823071 2.166513 2.845769 3.786301 3.420645 1.092199 3.830622 4.548490 3.886823 2.151403 4.594557 3.397866 2.898330 3.810462 4.304217 4.329130 0.000000 6.894430 7.557995 4.865496 5.219527 2.724887 4.683883 5.031763 3.419792 5.271163 5.663533 3.906754 2.159497 6.088576 6.413238 3.430401 1.086725 6.625917 2.168716 4.959120 5.565414 5.868013 4.997949 2.478108 0.000000 2.868379 2.848395 9.583088 4.513614 9.266833 5.433196 3.930848 6.160485 3.424774 3.438632 7.240259 6.130722 2.165779 2.174149 8.145788 7.178785 1.092308 8.116524 5.912740 5.904746 4.331798 7.556422 5.522113 7.441685 0.000000 3.841303 6.336327 7.103294 1.000673 6.796009 2.447456 2.526067 3.214966 1.967782 3.910048 4.520176 3.218843 3.212115 4.633918 5.511421 4.511727 4.390014 5.505526 1.753159 3.342779 4.649193 4.980781 2.607535 4.956644 5.345745 0.000000 9.182679 8.919375 3.842451 7.392275 0.991688 6.153575 6.768847 4.663430 7.329876 7.178420 4.386007 3.909831 8.205928 8.057578 3.211448 2.528817 8.550866 1.967083 6.549467 6.752503 7.048533 5.332366 4.635555 2.387473 9.376663 6.990684 0.000000 0.5028957 0.1461397 0.1259283 -9.98693 -9.98451 -9.96807 -9.96512 -9.96494 -9.93715 -9.93616 -9.93018 -9.92708 -9.92621 -9.92460 -9.92315 -9.92148 -9.19316 -9.19174 -9.19064 -7.01876 -7.01731 -7.01598 -7.00511 -7.00401 -7.00369 -7.00263 -7.00242 -7.00198 -1.00356 -1.00254 -0.84582 -0.83648 -0.82194 -0.79538 -0.77321 -0.73180 -0.69656 -0.68182 -0.67082 -0.65001 -0.59468 -0.58076 -0.55568 -0.54131 -0.51852 -0.51820 -0.47434 -0.46348 -0.45021 -0.44075 -0.41922 -0.41807 -0.40832 -0.40696 -0.39427 -0.39153 -0.38321 -0.37248 -0.35910 -0.35256 -0.34640 -0.34196 -0.32323 -0.32040 -0.31857 -0.31573 -0.29928 -0.27866 -0.27371 -0.27068 -0.26976 -0.23698 -0.23250 -0.20611 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5.91602 8.82376 8.87465 8.91136 22.22770 22.33211 22.50750 22.52678 22.56182 22.57330 22.62794 22.64634 22.67250 22.68202 22.69935 22.77564 22.79060 41.50532 41.51866 217.73255 217.79330 217.83944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71202 -100.71061 -100.70935 -18.81236 -18.81092 -9.98693 -9.98451 -9.96807 -9.96512 -9.96494 -9.93715 -9.93616 -9.93018 -9.92708 -9.92621 -9.92460 -9.92315 -9.92148 -9.19316 -9.19174 -9.19064 -7.01876 -7.01731 -7.01598 -7.00511 -7.00401 -7.00369 -7.00263 -7.00242 -7.00198 -1.00356 -1.00254 -0.84582 -0.83648 -0.82194 -0.79538 -0.77321 -0.73180 -0.69656 -0.68182 -0.67082 -0.65001 -0.59468 -0.58076 -0.55568 -0.54131 -0.51852 -0.51820 -0.47434 -0.46348 -0.45021 -0.44075 -0.41922 -0.41807 -0.40832 -0.40696 -0.39427 -0.39153 -0.38321 -0.37248 -0.35910 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22404 0.97444 1.00961 1.09148 0.91669 1.79665 1.78997 1.80230 0.22748 0.22773 0.22721 0.85007 0.76795 0.91970 0.80143 0.65847 0.93256 0.74381 1.22405 0.97430 1.00993 1.08688 0.92494 1.80208 1.78776 1.79927 0.22717 0.22799 0.22758 0.91728 0.73898 0.87957 0.93181 0.62330 0.88420 0.74381 1.22404 0.97441 1.00966 1.09123 0.91577 1.79171 1.79482 1.80240 0.22765 0.22770 0.22711 0.78941 0.82593 0.92199 0.69563 0.77279 0.92836 1.13227 0.85944 0.94763 0.89349 1.17145 1.11096 1.18583 0.36655 0.33110 0.38832 1.13227 0.85946 0.94853 0.88767 1.12673 1.20369 1.14081 0.35769 0.40292 0.34552 1.17419 0.81411 0.71483 0.76563 0.87916 0.92868 0.89804 0.08453 0.36906 0.16022 1.17430 0.81397 0.74942 0.34483 0.86766 0.90731 0.84639 -0.03377 -0.23632 0.07635 1.17434 0.81400 0.75417 0.34822 0.88263 0.86804 0.85836 -0.10673 -0.15133 -0.07722 1.17433 0.81387 0.76681 0.29822 0.91115 0.80838 0.85366 -0.01000 0.08225 0.11610 1.17431 0.81399 0.74689 0.54104 0.87818 0.93116 0.83230 0.13194 0.17814 0.14799 1.17434 0.81398 0.74910 0.53925 0.89160 0.87865 0.86515 0.12639 0.21958 0.21751 1.17433 0.81401 0.75011 0.54478 0.91535 0.86731 0.85227 0.13947 0.18975 0.12279 1.17427 0.81390 0.74115 0.67126 0.87188 0.86230 0.89297 0.09032 0.01083 0.19874 1.17433 0.81399 0.74914 0.61521 0.92000 0.82604 0.86481 0.07852 -0.03828 0.15350 1.17428 0.81393 0.74205 0.66419 0.86941 0.85123 0.90634 0.07602 0.08081 0.15976 1.17429 0.81412 0.74541 0.52436 0.90041 0.87286 0.88112 0.06735 0.17479 0.22620 1.17432 0.81401 0.74806 0.52050 0.90022 0.88763 0.85042 0.16344 -0.01974 0.19145 1.17437 0.81395 0.77495 0.25882 0.80809 0.90425 0.84919 0.02090 -0.02684 0.02135 0.51395 0.29293 0.50810 0.23212 0.51254 0.22258 0.51444 0.22727 0.51730 0.23177 0.51648 0.24856 0.50866 0.21519 0.47657 0.16539 0.48064 0.15358 -1.4672 -1.7387 0.5037 2.3301 -140.0058 -126.9727 -115.1704 12.1462 6.4321 5.9029 -12.6228 0.4102 12.2126 12.1462 6.4321 5.9029 -3.4133 -18.6327 -5.1636 -51.1507 -40.8166 -51.9482 -34.1399 -20.6187 0.1612 -17.9289 -7813.5869 -1962.7272 -738.3017 527.1595 396.4665 330.9195 70.4380 356.9848 63.8415 -1617.7527 -1287.4571 -422.2265 124.5550 127.9516 132.8507 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 0 294.4968999999998 AuxInfo=1/0/N:12,16,6,11,10,17,8,7,14,15,13,18,9,2,3,1,5,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s7;s7;s8;s8;s1s9;s2s10;s3s11;s12;s13s14;s5s15s16;s6;s6;s10;s11;s12;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.556597 0.000000 8.565830 10.549514 0.000000 2.978660 6.028865 5.704532 0.000000 8.408192 10.183701 2.986360 5.986942 0.000000 5.343533 5.341847 5.339910 2.947280 5.784602 0.000000 4.119641 4.116532 6.518170 2.475765 6.616720 1.525137 0.000000 5.711558 6.454496 4.117330 3.012924 4.253286 1.532674 2.578560 0.000000 2.791177 4.635849 6.617825 1.394406 6.676896 2.558142 1.427474 3.134680 0.000000 4.620135 2.794032 7.784326 3.746480 7.699104 2.554631 1.414036 3.720371 2.451137 0.000000 6.501408 7.785139 2.785848 3.566986 3.709459 2.562230 3.777059 1.419658 4.118192 5.008237 0.000000 5.808698 6.450359 4.621368 3.523060 3.751802 2.572528 3.086817 1.419103 3.517191 3.987471 2.437641 0.000000 1.810080 4.093577 7.953777 2.409104 7.817716 3.851188 2.452879 4.490916 1.415327 2.810056 5.516979 4.653433 0.000000 4.080649 1.823341 8.925344 4.205653 8.683968 3.843330 2.441563 4.903503 2.812544 1.406474 6.192172 5.003380 2.412282 0.000000 7.267881 8.886740 1.809779 4.428815 2.411021 3.858795 4.953403 2.456201 5.142780 6.168671 1.406726 2.811617 6.475645 7.296264 0.000000 6.657107 7.747127 4.106750 4.395077 2.476583 3.868021 4.452199 2.458889 4.677635 5.375963 2.815682 1.407893 5.759954 6.321540 2.435186 0.000000 2.778873 2.790113 9.027542 3.714659 8.764165 4.377936 2.854271 5.245161 2.465933 2.458815 6.433202 5.311517 1.407707 1.406789 7.456496 6.516019 0.000000 7.354707 8.891447 2.794183 4.804935 1.394481 4.391518 5.248630 2.859827 5.397296 6.343774 2.456309 2.456023 6.600262 7.373088 1.415976 1.418333 7.512850 0.000000 5.541018 5.911267 5.222123 3.032514 6.220286 1.108702 2.162743 2.160747 2.904220 3.205057 2.626776 3.458538 4.196088 4.402966 4.029818 4.616805 4.827631 4.863390 0.000000 6.228586 5.208443 5.834134 4.026180 6.206502 1.106412 2.146686 2.163011 3.451888 2.600880 3.148280 2.976483 4.599437 4.004450 4.373327 4.253870 4.844201 4.840411 1.770386 0.000000 5.714478 2.918824 8.003402 4.645334 7.941896 2.762465 2.177349 3.970194 3.445830 1.094441 5.235780 4.249379 3.904415 2.173264 6.403095 5.628193 3.445057 6.589555 3.427968 2.344141 0.000000 6.784487 8.092100 2.894183 3.819730 4.571409 2.774767 4.070831 2.188309 4.418632 5.302307 1.095599 3.438439 5.823503 6.503274 2.161115 3.911084 6.749945 3.438842 2.384824 3.335987 5.501238 0.000000 5.529502 5.602292 5.716716 3.727065 4.640461 2.778267 2.827960 2.179113 3.344158 3.405431 3.433088 1.095372 4.247958 4.285767 3.906957 2.168654 4.673932 3.443763 3.824935 3.032667 3.668889 4.350310 0.000000 7.025281 8.003009 4.971931 5.113735 2.732262 4.745537 5.124591 3.450719 5.297325 5.887452 3.913234 2.174585 6.204616 6.697338 3.430753 1.097559 6.864951 2.178026 5.587346 5.057460 6.133424 5.008634 2.495718 0.000000 2.909549 2.935757 10.035718 4.584835 9.683504 5.470199 3.946766 6.309483 3.453658 3.452368 7.487814 6.299961 2.176412 2.186100 8.473002 7.446511 1.092510 8.474598 5.893585 5.916629 4.350922 7.806945 5.610805 7.710539 0.000000 3.944277 6.482217 4.750821 0.995689 5.124177 2.495795 2.554463 2.195257 1.979275 3.947374 2.590107 2.847053 3.236222 4.681281 3.442820 3.641642 4.430596 3.908470 2.600021 3.587028 4.683354 2.923475 3.306357 4.481944 5.379232 0.000000 8.574319 10.245862 3.975895 6.381882 0.989626 6.242363 6.930822 4.727617 6.973660 7.915974 4.432384 3.943152 8.009925 8.819798 3.251001 2.545471 8.888654 1.979706 6.807200 6.625444 8.160854 5.379958 4.659776 2.377227 9.756530 5.594511 0.000000 0.5585754 0.1326894 0.1198564 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= 203 203 203 204 204 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 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 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= 9591 NPrTT= 47373 LenC2= 8017 LenP2D= 25479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.91D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 206 206 206 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2029.96214375498 -2030.01927858226 -0.057134827286 -2030.23217516219 -0.212896579930 -2030.23117884740 0.000996314791 -2030.28401530263 -0.052836455230 -2030.28534775753 -0.001332454898 -2030.28549088641 -0.000143128877 -2030.28551058983 -0.000019703419 -2030.28551222926 -0.000001639435 -2030.28565340998 -0.000141180717 -2030.28565378016 -0.000000370178 -2030.28565359741 0.000000182749 -2030.28565395767 -0.000000360262 -2030.28565396650 -0.000000008826 -2030.28565396700 -0.000000000500 -2030.28565396704 -0.000000000046 -2030.28565396710 -0.000000000054 -2030.28565397 17 2.024376042049e+03 -7.920063856608e+03 2.303328204521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.77241955e-01 -6.84068923e-01 1.98161179e-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 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.028310797 -0.039059377 -0.008730324 0.011944660 0.042288999 -0.020587684 -0.036447100 0.030780895 0.009773376 -0.015227057 -0.021652050 0.016759295 -0.020767686 -0.006057231 -0.016925154 0.002049584 0.001624393 0.014190267 0.006313033 -0.003179682 0.002026611 -0.000031365 0.002618388 0.005856319 0.003798155 0.008554420 -0.004788608 -0.001750551 0.003887656 0.000493200 0.003338561 0.000252131 0.002446487 0.007149516 -0.005910212 -0.001699863 -0.019695491 0.029632234 0.005408794 -0.008375380 -0.022142306 0.011745637 0.025689681 -0.021791052 -0.007534588 0.001379974 0.000472064 0.001237989 0.004001608 0.000560775 -0.003067826 0.002923736 0.002006490 0.003735740 -0.000826387 0.003243432 0.000983221 -0.001255794 -0.003749614 -0.003925977 -0.000589969 0.001432555 0.000313346 0.000306291 0.001576366 0.002004832 0.001707789 -0.001304129 -0.000970467 -0.001703449 -0.004431657 -0.004975050 0.000478901 -0.000005432 -0.000276060 0.007678926 -0.001722779 -0.005316105 -0.000400983 0.002074724 0.001822592 0.042288999 0.012594686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2030.30950755445 -2030.30953472492 -0.000027170468 -2030.30953422082 0.000000504095 -2030.30953499738 -0.000000776552 -2030.30953501600 -0.000000018626 -2030.30953502617 -0.000000010169 -2030.30953502632 -0.000000000152 -2030.30953502647 -0.000000000142 -2030.30953502646 0.000000000005 -2030.30953503 9 2.023312464420e+03 -7.869177057910e+03 2.278375385350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715015 -100.710290 -100.708098 -18.821337 -18.803996 -10.004126 -9.991113 -9.984715 -9.977992 -9.976887 -9.947405 -9.945953 -9.942162 -9.942029 -9.938880 -9.937075 -9.936624 -9.933368 -9.193836 -9.189269 -9.186923 -7.020001 -7.015145 -7.013103 -7.005858 -7.005102 -7.001174 -7.000969 -6.998950 -6.998171 -1.002826 -0.987446 -0.830411 -0.827766 -0.794223 -0.787150 -0.767015 -0.733132 -0.702919 -0.690062 -0.675004 -0.651511 -0.597485 -0.578405 -0.556897 -0.553416 -0.525420 -0.509676 -0.469748 -0.468289 -0.448555 -0.438614 -0.426103 -0.413332 -0.407178 -0.402925 -0.398047 -0.392050 -0.382116 -0.371447 -0.362604 -0.350033 -0.344544 -0.339180 -0.326525 -0.325938 -0.315283 -0.302964 -0.300323 -0.277958 -0.276328 -0.272530 -0.268664 -0.248297 -0.236935 -0.220923 -0.208135 -0.073599 -0.064582 -0.059372 -0.050114 -0.038719 -0.029009 -0.001687 0.011807 0.045621 0.063297 0.072793 0.083968 0.091930 0.107967 0.114179 0.124589 0.131281 0.140042 0.145902 0.150582 0.155321 0.170985 0.190967 0.194745 0.206557 0.230069 0.232093 0.238995 0.245612 0.264921 0.266906 0.271600 0.289905 0.303812 0.307991 0.316131 0.319523 0.325538 0.330790 0.339990 0.343647 0.348248 0.349180 0.358246 0.365004 0.372853 0.377117 0.379583 0.390224 0.392104 0.403603 0.405966 0.407380 0.428676 0.447795 0.450380 0.466782 0.480277 0.495554 0.496225 0.508793 0.518848 0.525757 0.534202 0.547912 0.571900 0.585743 0.602830 0.611033 0.627488 0.631691 0.634473 0.644637 0.660171 0.679931 0.682640 0.690109 0.701963 0.720686 0.722492 0.731195 0.752613 0.761672 0.778001 0.792431 0.804298 0.817821 0.842270 0.875111 0.885195 0.895248 0.918129 0.926495 0.945162 0.969977 0.980773 1.000160 1.010250 1.026695 1.043809 1.056883 1.080717 1.121027 1.131041 1.155115 1.167923 1.175482 1.194200 1.268183 1.322939 1.360042 1.374976 1.424254 1.701187 1.732551 5.865842 5.868073 5.877017 5.895485 5.900614 5.901395 5.903506 5.909297 5.915184 8.773681 8.814215 8.853300 22.230831 22.318722 22.501477 22.509022 22.546984 22.561004 22.612483 22.639215 22.653336 22.669883 22.683390 22.750423 22.762296 41.492863 41.525147 217.668979 217.717438 217.764151 137.016900 137.016894 137.016902 29.116572 29.116133 15.956321 15.955091 15.955424 15.955169 15.956305 15.955182 15.955032 15.953656 15.954772 15.955821 15.954514 15.953984 15.953953 21.398374 21.398148 21.398374 20.478813 20.479013 20.478790 20.497809 20.498422 20.497735 20.497598 20.497788 20.498447 2.579135 2.556745 1.825023 1.869346 2.568100 2.216437 2.214368 1.970879 1.908645 2.066031 2.194591 1.663247 1.545203 1.678022 1.844842 1.823223 1.540163 1.601075 1.382584 1.356067 1.715962 1.632576 1.361932 1.633381 1.715184 1.377602 1.289825 1.340562 1.502457 1.727835 1.895661 1.542665 1.785467 1.673101 1.955751 1.812996 2.011505 1.966583 1.724911 2.404533 2.409481 2.048108 2.448529 1.561724 1.644357 1.822624 1.929256 1.449243 1.621548 1.632793 1.753085 2.691206 2.638250 2.706450 1.528089 1.736212 1.769234 1.807866 1.430940 1.422965 1.387380 1.533605 1.522503 1.729336 1.481942 1.564161 1.542308 1.540079 1.420547 1.609467 1.275662 1.234177 1.579088 1.594241 1.410673 1.315937 1.340477 1.450094 1.325922 1.655731 1.528794 1.603304 1.741566 1.860713 1.596474 1.692211 1.632965 1.844034 2.140828 2.157206 2.013575 2.091811 1.991791 1.862759 1.801042 2.055096 2.034657 2.097419 2.248096 1.687934 2.005863 2.038354 1.899414 2.209924 1.994940 2.429087 2.094483 2.082313 2.706063 2.414232 2.498570 1.927724 3.108529 2.872730 2.235541 2.647906 2.820058 2.835635 2.969629 2.922374 2.758805 3.063714 3.031193 2.969994 2.719995 2.629739 2.793334 2.639392 2.693888 2.681394 2.609510 2.666114 2.520949 2.644949 2.957515 2.837432 2.764101 2.940979 2.907571 2.928259 2.770981 3.068395 2.919254 3.069233 3.149880 3.038029 2.809036 2.752644 3.029346 3.238029 3.303343 3.196923 2.881115 3.272302 3.292066 2.884563 2.898625 2.939271 2.920432 2.949019 5.064339 5.164514 16.518982 16.517275 16.516985 16.539736 16.574307 16.518453 16.555290 16.571777 16.521035 34.838445 34.867872 34.894194 57.408380 57.404272 57.406721 57.409697 57.410642 57.411140 57.398346 57.398581 57.392703 57.397549 57.392470 57.382781 57.384716 105.845671 105.843871 561.883165 561.941955 561.987046 2.023312464420D+03 PT4325.500S 2018-02-23T03:44:15.000+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 Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H 0.038397 -0.010893 0.035565 -0.387040 -0.405277 -0.788448 0.489861 0.635531 0.185229 -0.375954 -0.475548 -0.370158 -0.327632 -0.157268 -0.338031 -0.380913 -0.230316 0.400972 0.193127 0.259779 0.264882 0.258285 0.250923 0.234956 0.276150 0.358042 0.365779 0.00000 -10.00413 -9.99111 -9.98472 -9.97799 -9.97689 -9.94741 -9.94595 -9.94216 -9.94203 -9.93888 -9.93707 -9.93662 -9.93337 -9.19384 -9.18927 -9.18692 -7.02000 -7.01514 -7.01310 -7.00586 -7.00510 -7.00117 -7.00097 -6.99895 -6.99817 -1.00283 -0.98745 -0.83041 -0.82777 -0.79422 -0.78715 -0.76702 -0.73313 -0.70292 -0.69006 -0.67500 -0.65151 -0.59748 -0.57840 -0.55690 -0.55342 -0.52542 -0.50968 -0.46975 -0.46829 -0.44856 -0.43861 -0.42610 -0.41333 -0.40718 -0.40292 -0.39805 -0.39205 -0.38212 -0.37145 -0.36260 -0.35003 -0.34454 -0.33918 -0.32652 -0.32594 -0.31528 -0.30296 -0.30032 -0.27796 -0.27633 -0.27253 -0.26866 -0.24830 -0.23693 -0.22092 -0.20814 -0.07360 -0.06458 -0.05937 -0.05011 -0.03872 -0.02901 -0.00169 0.01181 0.04562 0.06330 0.07279 0.08397 0.09193 0.10797 0.11418 0.12459 0.13128 0.14004 0.14590 0.15058 0.15532 0.17098 0.19097 0.19475 0.20656 0.23007 0.23209 0.23900 0.24561 0.26492 0.26691 0.27160 0.28991 0.30381 0.30799 0.31613 0.31952 0.32554 0.33079 0.33999 0.34365 0.34825 0.34918 0.35825 0.36500 0.37285 0.37712 0.37958 0.39022 0.39210 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97476 1.01002 1.09244 0.92314 1.80207 1.78262 1.80262 0.22725 0.22887 0.22763 0.91622 0.66732 0.91833 0.92802 0.57625 0.96672 0.74383 1.22402 0.97463 1.01029 1.08848 0.92886 1.79423 1.79418 1.79909 0.22804 0.22797 0.22804 0.81424 0.81429 0.87195 0.80288 0.80053 0.91101 0.74384 1.22401 0.97478 1.01002 1.09282 0.92267 1.79216 1.80134 1.79379 0.22808 0.22771 0.22789 0.78918 0.90222 0.81095 0.75098 0.94184 0.77298 1.13229 0.85943 0.94869 0.89697 1.02489 1.17783 1.25601 0.22103 0.38867 0.48036 1.13231 0.85942 0.95142 0.89520 1.12537 1.25817 1.07058 0.37255 0.47510 0.26053 1.17421 0.81411 0.71607 0.73321 0.85365 0.91817 0.92425 0.07675 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0.24410 0.50944 0.24423 0.51155 0.22466 0.51074 0.21812 0.51281 0.23274 0.51168 0.25885 0.50682 0.21097 0.47258 0.14748 0.48195 0.15096 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 Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.012123 -0.056546 -0.007250 -0.386161 -0.400637 -0.693736 0.424370 0.410073 0.232802 -0.414843 -0.427266 -0.327078 -0.279357 -0.105184 -0.272866 -0.347575 -0.242813 0.364302 0.247468 0.246329 0.263785 0.271145 0.254448 0.229467 0.282215 0.379948 0.367086 0.00000 -8.67816654e-01 8.26909695e-01 -8.95546149e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2058 2.1018 -2.2763 3.8032 -140.1401 -131.6991 -117.4282 0.3053 11.9325 9.2553 -10.3843 -1.9433 12.3276 0.3053 11.9325 9.2553 -29.3807 160.5208 -107.7872 -37.0488 30.1948 -97.2034 -57.9157 39.9434 -43.9271 -12.3293 -8494.3246 -1794.3317 -996.4292 -566.8442 807.2903 -411.8737 252.7359 592.9721 261.9893 -1732.0757 -1437.6369 -475.2143 204.7175 207.9373 -99.9834 0 -2030.309535 5.847E-9 2.253E-5 -7.7204743,-1.4447929,9.1652672,0.2269688,8.8715097,6.8810792 C01 [X(C13H9Cl3O2)] -0.8678167 0.8269097 -0.8955461 @ -0.000010189 0.000000108 0.000004233 -0.000001745 -0.000026235 0.000007097 0.000006587 0.000010809 -0.000007626 0.000021674 -0.000048245 0.000021365 -0.000071826 -0.000013225 -0.000004116 -0.000006280 0.000006881 0.000023354 0.000028073 -0.000030912 -0.000016288 0.000018726 0.000002362 -0.000006030 -0.000008617 0.000033069 -0.000004496 -0.000007216 0.000007322 0.000008215 -0.000020783 0.000015584 -0.000028799 0.000000060 0.000020784 -0.000008225 0.000045082 -0.000030171 -0.000000219 0.000029222 0.000025308 -0.000029381 -0.000042362 -0.000007788 0.000046472 -0.000023971 -0.000001544 0.000018117 -0.000051842 0.000008627 0.000015346 0.000093826 0.000036126 -0.000007358 -0.000005345 0.000013370 -0.000011569 0.000004149 0.000002798 -0.000016162 -0.000000383 -0.000005332 -0.000003749 0.000011067 0.000003223 -0.000000751 -0.000007650 -0.000007321 -0.000000041 -0.000001045 -0.000010994 0.000000851 0.000002747 -0.000014988 0.000000738 -0.000009509 0.000012762 0.000004704 0.000007549 -0.000002378 -0.000005681 294.4968999999998 AuxInfo=1/0/N:12,16,6,11,10,17,8,7,14,15,13,18,9,2,3,1,5,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s7;s7;s8;s8;s1s9;s2s10;s3s11;s12;s13s14;s5s15s16;s6;s6;s10;s11;s12;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000257459 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.4968999999998 0 1 AuxInfo=1/0/N:12,16,6,11,10,17,8,7,14,15,13,18,9,2,3,1,5,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s7;s7;s8;s8;s1s9;s2s10;s3s11;s12;s13s14;s5s15s16;s6;s6;s10;s11;s12;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25248.inp" -scrdir="/scratch/" chk=000257459-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257459 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 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000045 0.024815 0.007824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.540283e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.1796337456 222 504 222 77 77 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 0 294.4968999999998 AuxInfo=1/0/N:12,16,6,11,10,17,8,7,14,15,13,18,9,2,3,1,5,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s7;s7;s8;s8;s1s9;s2s10;s3s11;s12;s13s14;s5s15s16;s6;s6;s10;s11;s12;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.556597 0.000000 8.565831 10.549515 0.000000 2.978659 6.028865 5.704533 0.000000 8.408192 10.183701 2.986361 5.986942 0.000000 5.343532 5.341847 5.339911 2.947280 5.784602 0.000000 4.119642 4.116533 6.518170 2.475766 6.616720 1.525136 0.000000 5.711558 6.454496 4.117332 3.012925 4.253287 1.532674 2.578560 0.000000 2.791177 4.635849 6.617825 1.394406 6.676896 2.558142 1.427474 3.134680 0.000000 4.620136 2.794032 7.784326 3.746481 7.699104 2.554630 1.414035 3.720370 2.451137 0.000000 6.501408 7.785139 2.785849 3.566986 3.709459 2.562230 3.777058 1.419659 4.118191 5.008236 0.000000 5.808698 6.450360 4.621368 3.523060 3.751802 2.572528 3.086817 1.419103 3.517191 3.987470 2.437640 0.000000 1.810080 4.093577 7.953778 2.409103 7.817716 3.851187 2.452880 4.490915 1.415327 2.810057 5.516978 4.653433 0.000000 4.080649 1.823341 8.925345 4.205654 8.683968 3.843329 2.441564 4.903502 2.812544 1.406474 6.192172 5.003381 2.412282 0.000000 7.267881 8.886740 1.809780 4.428815 2.411022 3.858795 4.953403 2.456202 5.142780 6.168671 1.406726 2.811617 6.475645 7.296264 0.000000 6.657107 7.747126 4.106750 4.395077 2.476583 3.868020 4.452199 2.458888 4.677635 5.375962 2.815682 1.407892 5.759954 6.321540 2.435186 0.000000 2.778873 2.790113 9.027542 3.714659 8.764166 4.377935 2.854272 5.245160 2.465933 2.458815 6.433202 5.311518 1.407707 1.406789 7.456496 6.516018 0.000000 7.354707 8.891446 2.794184 4.804935 1.394482 4.391518 5.248629 2.859827 5.397296 6.343773 2.456309 2.456022 6.600261 7.373087 1.415977 1.418333 7.512850 0.000000 5.541018 5.911267 5.222123 3.032514 6.220286 1.108702 2.162743 2.160747 2.904220 3.205057 2.626776 3.458538 4.196088 4.402967 4.029818 4.616804 4.827631 4.863389 0.000000 6.228585 5.208443 5.834135 4.026180 6.206502 1.106412 2.146685 2.163010 3.451888 2.600880 3.148279 2.976483 4.599437 4.004450 4.373327 4.253869 4.844201 4.840410 1.770387 0.000000 5.714478 2.918825 8.003403 4.645335 7.941896 2.762465 2.177349 3.970194 3.445831 1.094441 5.235780 4.249379 3.904415 2.173264 6.403095 5.628193 3.445057 6.589555 3.427969 2.344141 0.000000 6.784487 8.092100 2.894184 3.819730 4.571409 2.774767 4.070831 2.188309 4.418631 5.302306 1.095598 3.438439 5.823503 6.503274 2.161115 3.911083 6.749944 3.438842 2.384824 3.335986 5.501238 0.000000 5.529502 5.602292 5.716716 3.727066 4.640460 2.778267 2.827960 2.179112 3.344159 3.405431 3.433087 1.095372 4.247958 4.285767 3.906957 2.168653 4.673932 3.443762 3.824935 3.032667 3.668890 4.350309 0.000000 7.025280 8.003009 4.971931 5.113735 2.732262 4.745536 5.124591 3.450719 5.297325 5.887452 3.913234 2.174584 6.204615 6.697338 3.430752 1.097559 6.864951 2.178026 5.587345 5.057459 6.133424 5.008634 2.495717 0.000000 2.909549 2.935757 10.035718 4.584835 9.683504 5.470199 3.946767 6.309483 3.453658 3.452368 7.487814 6.299961 2.176412 2.186101 8.473002 7.446510 1.092510 8.474598 5.893585 5.916629 4.350922 7.806944 5.610806 7.710539 0.000000 3.944277 6.482217 4.750821 0.995690 5.124178 2.495795 2.554463 2.195258 1.979275 3.947375 2.590106 2.847054 3.236222 4.681281 3.442820 3.641641 4.430597 3.908470 2.600020 3.587027 4.683354 2.923474 3.306358 4.481944 5.379232 0.000000 8.574319 10.245861 3.975895 6.381882 0.989625 6.242362 6.930822 4.727617 6.973659 7.915973 4.432384 3.943151 8.009924 8.819797 3.251001 2.545471 8.888653 1.979705 6.807200 6.625443 8.160854 5.379957 4.659775 2.377227 9.756530 5.594511 0.000000 C13H9Cl3O2 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 0 294.4968999999998 AuxInfo=1/0/N:12,16,6,11,10,17,8,7,14,15,13,18,9,2,3,1,5,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s7;s7;s8;s8;s1s9;s2s10;s3s11;s12;s13s14;s5s15s16;s6;s6;s10;s11;s12;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5585754 0.1326894 0.1198564 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= 9591 NPrTT= 47373 LenC2= 8017 LenP2D= 25479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.91D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 206 206 206 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2030.02777817378 -2030.07115813343 -0.043379959651 -2030.26345721481 -0.192299081372 -2030.26682806815 -0.003370853343 -2030.30828015737 -0.041452089217 -2030.30939077591 -0.001110618541 -2030.30958114046 -0.000190364550 -2030.30959934602 -0.000018205566 -2030.30960115744 -0.000001811416 -2030.30959726938 0.000003888060 -2030.30959738937 -0.000000119991 -2030.30959735651 0.000000032857 -2030.30959765293 -0.000000296415 -2030.30959766858 -0.000000015650 -2030.30959766976 -0.000000001181 -2030.30959766975 0.000000000010 -2030.30959766980 -0.000000000053 -2030.30959766981 -0.000000000004 -2030.30959767 18 2.023312179814e+03 -7.869176190563e+03 2.278374779333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 402653184 MDV= 96115824 LenX= 96115824 LenY= 96066099 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= 24753 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920842. 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= 24753 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= 1.33D-14 1.19D-09 XBig12= 4.77D+02 9.40D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.33D-14 1.19D-09 XBig12= 9.78D+01 1.46D+00. 81 vectors produced by pass 2 Test12= 1.33D-14 1.19D-09 XBig12= 5.94D-01 1.03D-01. 81 vectors produced by pass 3 Test12= 1.33D-14 1.19D-09 XBig12= 8.62D-04 2.86D-03. 77 vectors produced by pass 4 Test12= 1.33D-14 1.19D-09 XBig12= 1.67D-07 3.04D-05. 19 vectors produced by pass 5 Test12= 1.33D-14 1.19D-09 XBig12= 1.69D-11 4.31D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.19D-09 XBig12= 3.77D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 423 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.286 -24.850 154.035 11.800 2.053 129.022 435.644 -71.354 303.459 35.866 4.373 250.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1733.900S 2018-02-23T03:51:36.000+01:00 -100.71504 -100.71028 -100.70810 -18.82134 -18.80399 -10.00414 -9.99112 -9.98472 -9.97800 -9.97689 -9.94741 -9.94596 -9.94217 -9.94204 -9.93889 -9.93708 -9.93663 -9.93338 -9.19385 -9.18926 -9.18693 -7.02002 -7.01513 -7.01311 -7.00587 -7.00512 -7.00116 -7.00096 -6.99895 -6.99818 -1.00283 -0.98744 -0.83041 -0.82777 -0.79422 -0.78716 -0.76702 -0.73314 -0.70292 -0.69007 -0.67500 -0.65151 -0.59749 -0.57841 -0.55690 -0.55342 -0.52542 -0.50968 -0.46975 -0.46829 -0.44856 -0.43862 -0.42611 -0.41333 -0.40719 -0.40293 -0.39805 -0.39206 -0.38212 -0.37145 -0.36260 -0.35004 -0.34455 -0.33918 -0.32653 -0.32594 -0.31529 -0.30296 -0.30033 -0.27797 -0.27634 -0.27253 -0.26866 -0.24831 -0.23694 -0.22093 -0.20813 -0.07361 -0.06459 -0.05938 -0.05011 -0.03872 -0.02901 -0.00168 0.01180 0.04562 0.06330 0.07279 0.08396 0.09192 0.10795 0.11417 0.12459 0.13128 0.14003 0.14590 0.15058 0.15531 0.17098 0.19098 0.19471 0.20651 0.23004 0.23206 0.23898 0.24560 0.26486 0.26685 0.27157 0.28987 0.30377 0.30799 0.31614 0.31953 0.32553 0.33080 0.33999 0.34363 0.34823 0.34919 0.35824 0.36498 0.37285 0.37709 0.37957 0.39019 0.39208 0.40360 0.40595 0.40737 0.42867 0.44780 0.45039 0.46677 0.48028 0.49555 0.49624 0.50879 0.51886 0.52577 0.53419 0.54795 0.57188 0.58575 0.60283 0.61104 0.62748 0.63170 0.63448 0.64463 0.66016 0.67993 0.68263 0.69009 0.70196 0.72070 0.72247 0.73119 0.75264 0.76168 0.77799 0.79243 0.80427 0.81782 0.84226 0.87508 0.88520 0.89524 0.91813 0.92649 0.94516 0.96996 0.98077 1.00017 1.01026 1.02669 1.04377 1.05685 1.08071 1.12104 1.13104 1.15508 1.16790 1.17548 1.19419 1.26819 1.32293 1.36001 1.37497 1.42425 1.70117 1.73256 5.86587 5.86805 5.87702 5.89549 5.90060 5.90143 5.90353 5.90929 5.91516 8.77370 8.81421 8.85331 22.23082 22.31871 22.50147 22.50901 22.54697 22.56100 22.61247 22.63921 22.65333 22.66987 22.68338 22.75041 22.76229 41.49286 41.52515 217.66899 217.71742 217.76416 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 Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.012146 -0.056556 -0.007293 -0.386213 -0.400603 -0.693660 0.424134 0.409963 0.232968 -0.414836 -0.427340 -0.326976 -0.279324 -0.105076 -0.272859 -0.347505 -0.242883 0.364201 0.247467 0.246323 0.263804 0.271168 0.254477 0.229465 0.282238 0.379962 0.367100 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 16 17 18 Cl Cl Cl O O C C C C C C C C C C C C C -0.012146 -0.056556 -0.007293 -0.006251 -0.033503 -0.199870 0.424134 0.409963 0.232968 -0.151032 -0.156172 -0.072499 -0.279324 -0.105076 -0.272859 -0.118040 0.039355 0.364201 0.00000 -5.89739173e-01 -1.17974155e+00 7.06671588e-01 2.55285752e+02 -2.48504572e+01 1.54035052e+02 1.18001199e+01 2.05326390e+00 1.29021802e+02 -3.0776 -0.0025 -0.0023 0.0006 3.8303 8.2609 20.6141 29.8486 42.7701 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 20.5436 29.8291 42.7675 107.0251 130.1557 139.3502 147.1072 168.2840 191.0648 213.7393 227.4535 268.2051 285.5708 330.0807 339.1316 358.3887 362.2779 378.0616 391.4029 436.6355 463.3561 481.4183 490.7851 514.4135 525.2608 557.1481 565.3327 636.7480 683.0997 687.8229 711.9750 731.8635 768.9248 806.6081 812.4587 854.5951 862.9219 873.2494 887.0719 908.8375 937.4739 955.8008 1032.7144 1087.7158 1116.4192 1131.3809 1163.2033 1170.5281 1186.2519 1209.4557 1239.8083 1267.0772 1276.7032 1287.4214 1308.6911 1381.6910 1387.6550 1403.8722 1409.6852 1447.1268 1465.7507 1497.5905 1567.0265 1575.5031 1609.0242 1619.6834 2978.6067 3031.9695 3120.5565 3144.0991 3151.3451 3156.5362 3184.6399 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