Gaussian 09 GINC-KIMIK2076 CBGUSER 000217939 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.13549999999987 0 1 AuxInfo=1/0/N:17,15,16,11,14,12,18,7,13,10,19,8,9,4,5,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:33OOOO1OO1C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s3s9;s7;s10s11;s4s7;s13;s1;s2;s3;s14;s5s6s18;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26560.inp" -scrdir="/scratch/" chk=000217939.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 000217939 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 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 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 5 6 7 7 7 8 9 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 8 15 9 16 10 17 13 19 33 19 8 11 13 9 10 12 12 20 21 14 18 22 23 24 25 26 27 28 29 30 31 19 32 1.3605 1.4558 1.3924 1.4589 1.3582 1.4543 1.2141 1.3776 0.9947 1.2114 1.4154 1.4138 1.4765 1.4164 1.4115 1.4173 1.381 1.0985 1.0891 1.5017 1.3342 1.1 1.0926 1.0945 1.0997 1.0936 1.0933 1.0948 1.0961 1.093 1.097 1.4743 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 A50 A51 A52 8 9 10 19 8 8 11 1 1 7 2 2 8 3 3 9 7 7 12 10 10 11 4 4 7 13 13 18 1 1 1 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 14 14 19 5 5 6 1 2 3 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 15 16 17 33 11 13 13 7 9 9 8 10 10 9 12 12 12 20 20 11 21 21 7 14 14 18 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 6 18 18 120.5573 112.3831 119.7214 112.5044 118.5156 124.1978 117.2848 113.4793 125.8524 120.659 120.3136 120.6898 118.955 127.6884 111.9123 120.3993 121.7089 117.9536 120.3297 119.5334 118.7667 121.6993 122.5788 120.7903 116.6308 122.4854 114.746 122.7628 108.5895 111.3082 101.2636 111.3099 111.7562 112.1592 110.2486 110.2211 102.1882 110.7036 111.5779 111.6113 111.2837 108.7472 101.6843 111.1554 111.8345 111.7433 120.7481 123.7562 115.4958 119.4305 109.9427 130.6147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 16 16 9 9 9 17 17 10 10 10 33 33 11 11 13 13 8 8 13 13 8 8 11 11 1 1 7 7 2 2 8 8 3 3 9 9 7 7 20 20 4 4 7 7 13 13 22 22 14 14 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 8 8 15 15 15 9 9 16 16 16 10 10 17 17 17 19 19 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 7 9 23 24 25 8 10 26 27 28 9 12 29 30 31 6 18 1 9 1 9 12 20 12 20 4 14 4 14 2 10 2 10 3 12 3 12 11 21 11 21 10 21 10 21 18 22 18 22 19 32 19 32 5 6 5 6 164.78 -16.332 85.6162 -37.2539 -156.6267 -90.7895 91.5815 61.0372 -61.4732 179.7689 8.9045 -171.1545 40.035 -82.7325 159.2546 1.4671 -179.665 179.5445 0.5922 -0.9505 -179.9028 2.6816 -178.3308 -176.8578 2.1299 170.1515 -9.719 -10.3378 169.7916 -0.9828 176.6871 177.8316 -4.4986 2.8766 -177.06 -174.7842 5.2792 177.9233 -1.8096 -2.1309 178.1362 -1.9246 177.8002 179.1114 -1.1637 72.0922 -108.7669 -108.0348 71.1061 177.4492 -2.5164 -1.623 178.4114 167.1611 -14.1378 -12.8707 165.8304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8934 LenP2D= 29090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.28D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00301 0.00361 0.00733 0.00919 0.01107 0.01145 0.01635 0.01703 0.01775 0.01901 0.01920 0.01988 0.02055 0.02076 0.02104 0.02170 0.02185 0.02485 0.02835 0.02957 0.03063 0.04256 0.05873 0.10005 0.10072 0.10132 0.10616 0.10668 0.10841 0.13745 0.15472 0.15871 0.15948 0.15986 0.15998 0.16002 0.16011 0.16024 0.16051 0.16110 0.16156 0.16767 0.17018 0.21181 0.22117 0.22455 0.23056 0.24469 0.24564 0.24739 0.24962 0.25004 0.25018 0.25922 0.25940 0.27458 0.30795 0.31792 0.33600 0.33747 0.33864 0.34011 0.34093 0.34231 0.34285 0.34299 0.34354 0.34382 0.34461 0.34565 0.34787 0.34919 0.35487 0.36675 0.37551 0.37939 0.38743 0.40834 0.42279 0.43651 0.44667 0.47151 0.48165 0.48476 0.49255 0.49784 0.54674 0.58310 0.60593 0.73177 0.83418 0.97538 RFO step: Lambda=-6.63458947D-08. 1 2 3 0.00132707 0.00000138 0.00000000 0.00000102 0.00000009 0.00000009 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 R29 R30 R31 R32 R33 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 A45 A46 A47 A48 A49 A50 A51 A52 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 2.66696 2.80662 2.67884 2.80709 2.62526 2.79227 2.41334 2.65661 1.88141 2.37393 2.69708 2.69902 2.83164 2.69552 2.69236 2.68973 2.63622 2.06777 2.06640 2.83186 2.57748 2.06658 2.08521 2.08911 2.07884 2.08593 2.09095 2.08007 2.08305 2.08230 2.08062 2.79674 2.06913 2.01992 1.98885 2.13327 1.90292 2.04491 2.21019 2.02800 2.10609 2.05969 2.11648 2.09140 2.09906 2.09252 2.21342 1.99460 2.07474 2.13203 2.04115 2.10983 2.10378 2.05506 2.12433 2.08770 2.08864 2.10631 2.10639 2.07091 2.10588 1.92633 1.91614 1.83354 1.93009 1.93487 1.92068 1.92671 1.92356 1.83942 1.92227 1.92732 1.92314 1.93922 1.94147 1.81351 1.90731 1.93342 1.92778 2.11264 2.11177 2.05877 2.12743 1.93077 2.22498 2.01020 -1.17715 1.04872 -1.08326 3.13530 -1.22440 1.93916 1.05895 -1.06841 3.14016 0.31754 -2.85574 0.81166 -1.31746 2.89147 0.00551 -3.13896 3.13505 0.04072 -0.02160 -3.11593 0.00487 3.12677 -3.12326 -0.00135 -2.92212 0.25468 0.20455 -2.90185 -0.00280 3.11691 3.09275 -0.07073 -0.00112 -3.10972 -3.12073 0.05386 -3.12192 0.01394 -0.00930 3.12657 -0.02044 3.12711 -3.14158 0.00597 0.10797 -3.03392 -3.06884 0.07245 -3.13256 0.00781 0.00933 -3.13347 3.11790 -0.02678 -0.02252 3.11599 0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00005 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00006 -0.00003 0.00005 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00017 -0.00006 -0.00011 0.00009 -0.00003 -0.00004 0.00003 0.00001 0.00008 0.00008 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00005 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00009 -0.00003 0.00023 0.00007 -0.00016 -0.00013 0.00003 0.00003 -0.00006 -0.00015 0.00019 -0.00005 0.00019 -0.00016 -0.00002 -0.00014 0.00007 0.00006 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 -0.00010 -0.00005 0.00016 -0.00005 0.00019 -0.00014 0.00025 0.00008 0.00018 -0.00027 -0.00003 -0.00018 0.00009 0.00003 0.00006 -0.00005 -0.00006 -0.00007 0.00007 -0.00009 0.00006 -0.00002 -0.00007 0.00006 0.00004 0.00000 -0.00003 -0.00014 0.00007 0.00007 0.00129 0.00118 0.00057 0.00070 0.00076 0.00070 0.00049 0.00030 0.00028 0.00031 0.00008 -0.00009 -0.00028 -0.00024 -0.00030 0.00005 0.00004 0.00001 0.00012 -0.00013 -0.00002 -0.00004 0.00008 0.00008 0.00020 -0.00045 -0.00076 -0.00059 -0.00089 -0.00033 -0.00011 -0.00044 -0.00023 0.00029 0.00047 0.00007 0.00025 -0.00001 -0.00002 -0.00017 -0.00018 0.00006 0.00008 -0.00006 -0.00005 -0.00040 -0.00068 -0.00009 -0.00038 0.00000 -0.00028 0.00029 0.00001 -0.00098 -0.00099 -0.00071 -0.00072 0.00002 -0.00008 -0.00001 -0.00003 -0.00005 -0.00005 0.00005 -0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00004 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00014 0.00028 0.00000 -0.00005 0.00004 0.00001 -0.00004 0.00000 0.00004 0.00008 -0.00006 -0.00002 0.00018 -0.00014 -0.00003 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00007 -0.00004 0.00007 -0.00003 0.00004 0.00000 -0.00005 0.00003 0.00005 -0.00007 0.00005 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00008 -0.00001 -0.00006 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00005 -0.00091 -0.00098 -0.00087 0.00039 0.00063 0.00026 0.00025 0.00027 -0.00183 -0.00142 0.00045 0.00039 0.00044 -0.00004 0.00010 0.00032 0.00027 0.00026 0.00021 -0.00002 -0.00012 0.00003 -0.00007 -0.00023 -0.00017 -0.00028 -0.00022 -0.00008 -0.00031 -0.00003 -0.00027 0.00021 -0.00022 0.00044 0.00001 -0.00014 -0.00025 0.00024 0.00013 -0.00024 -0.00012 -0.00013 -0.00002 -0.00035 -0.00020 -0.00041 -0.00027 0.00005 0.00006 -0.00009 -0.00008 -0.00021 -0.00006 -0.00021 -0.00006 0.00004 -0.00026 -0.00007 -0.00014 0.00004 -0.00008 0.00001 0.00000 -0.00001 0.00007 0.00010 0.00001 -0.00003 0.00005 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00007 -0.00003 -0.00001 0.00008 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00009 -0.00003 0.00018 0.00020 0.00013 -0.00013 -0.00002 0.00006 -0.00005 -0.00019 0.00019 -0.00001 0.00027 -0.00023 -0.00004 0.00005 -0.00007 0.00003 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00014 -0.00009 0.00024 -0.00010 0.00027 -0.00017 0.00029 0.00009 0.00012 -0.00025 0.00001 -0.00024 0.00015 0.00005 0.00004 -0.00007 -0.00007 -0.00009 0.00015 -0.00009 0.00000 -0.00002 -0.00008 0.00005 0.00006 -0.00004 -0.00002 -0.00010 0.00005 0.00006 0.00129 0.00123 -0.00034 -0.00028 -0.00011 0.00110 0.00111 0.00056 0.00053 0.00058 -0.00175 -0.00151 0.00016 0.00015 0.00014 0.00001 0.00014 0.00033 0.00039 0.00013 0.00019 -0.00006 -0.00004 0.00012 0.00013 -0.00068 -0.00092 -0.00087 -0.00112 -0.00041 -0.00043 -0.00047 -0.00049 0.00049 0.00024 0.00050 0.00026 -0.00015 -0.00027 0.00007 -0.00005 -0.00017 -0.00005 -0.00019 -0.00006 -0.00074 -0.00089 -0.00050 -0.00065 0.00005 -0.00022 0.00020 -0.00007 -0.00118 -0.00104 -0.00092 -0.00079 2.66700 2.80636 2.67876 2.80694 2.62530 2.79220 2.41335 2.65661 1.88140 2.37400 2.69719 2.69903 2.83161 2.69557 2.69241 2.68973 2.63621 2.06776 2.06639 2.83183 2.57754 2.06655 2.08520 2.08919 2.07882 2.08592 2.09092 2.08007 2.08306 2.08232 2.08060 2.79666 2.06910 2.02010 1.98906 2.13339 1.90279 2.04489 2.21025 2.02795 2.10590 2.05988 2.11647 2.09167 2.09883 2.09248 2.21347 1.99453 2.07477 2.13205 2.04113 2.10984 2.10378 2.05510 2.12429 2.08756 2.08855 2.10655 2.10629 2.07118 2.10572 1.92662 1.91623 1.83366 1.92985 1.93489 1.92043 1.92686 1.92360 1.83946 1.92220 1.92726 1.92305 1.93937 1.94138 1.81350 1.90729 1.93334 1.92783 2.11270 2.11173 2.05875 2.12732 1.93082 2.22504 2.01149 -1.17592 1.04838 -1.08354 3.13519 -1.22330 1.94028 1.05951 -1.06789 3.14075 0.31579 -2.85725 0.81183 -1.31731 2.89161 0.00552 -3.13882 3.13538 0.04111 -0.02147 -3.11574 0.00482 3.12673 -3.12314 -0.00122 -2.92279 0.25375 0.20367 -2.90296 -0.00320 3.11648 3.09228 -0.07122 -0.00063 -3.10948 -3.12022 0.05411 -3.12207 0.01367 -0.00923 3.12651 -0.02062 3.12706 3.14141 0.00590 0.10723 -3.03481 -3.06934 0.07181 -3.13251 0.00760 0.00953 -3.13354 3.11672 -0.02782 -0.02344 3.11521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000015 0.005300 0.001327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.228666e-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 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 5 6 7 7 7 8 9 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 8 15 9 16 10 17 13 19 33 19 8 11 13 9 10 12 12 20 21 14 18 22 23 24 25 26 27 28 29 30 31 19 32 1.4113 1.4852 1.4176 1.4854 1.3892 1.4776 1.2771 1.4058 0.9956 1.2562 1.4272 1.4283 1.4984 1.4264 1.4247 1.4233 1.395 1.0942 1.0935 1.4986 1.3639 1.0936 1.1034 1.1055 1.1001 1.1038 1.1065 1.1007 1.1023 1.1019 1.101 1.48 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 A47 A48 A49 A50 A51 A52 8 9 10 19 8 8 11 1 1 7 2 2 8 3 3 9 7 7 12 10 10 11 4 4 7 13 13 18 1 1 1 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 14 14 19 5 5 6 1 2 3 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 15 16 17 33 11 13 13 7 9 9 8 10 10 9 12 12 12 20 20 11 21 21 7 14 14 18 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 6 18 18 115.7329 113.953 122.2271 109.0296 117.1648 126.6345 116.1956 120.6699 118.0113 121.2655 119.8282 120.2671 119.8927 126.8198 114.2822 118.874 122.1562 116.9495 120.8845 120.5378 117.7464 121.715 119.6165 119.6702 120.6828 120.6872 118.6544 120.6583 110.3707 109.7868 105.0541 110.5862 110.8601 110.0467 110.3926 110.2117 105.391 110.1382 110.4275 110.1878 111.1092 111.2381 103.9063 109.2807 110.7768 110.4537 121.0456 120.9955 117.9588 121.8926 110.6251 127.4821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 15 15 8 8 8 16 16 9 9 9 17 17 10 10 10 33 33 11 11 13 13 8 8 13 13 8 8 11 11 1 1 7 7 2 2 8 8 3 3 9 9 7 7 20 20 4 4 7 7 13 13 22 22 14 14 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 8 8 15 15 15 9 9 16 16 16 10 10 17 17 17 19 19 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 7 9 23 24 25 8 10 26 27 28 9 12 29 30 31 6 18 1 9 1 9 12 20 12 20 4 14 4 14 2 10 2 10 3 12 3 12 11 21 11 21 10 21 10 21 18 22 18 22 19 32 19 32 5 6 5 115.1762 -67.4456 60.0875 -62.0662 179.6393 -70.1531 111.1058 60.6731 -61.2156 179.918 18.1938 -163.6221 46.505 -75.4852 165.6688 0.3158 -179.8492 179.625 2.333 -1.2377 -178.5297 0.2791 179.1509 -178.9494 -0.0775 -167.4249 14.5919 11.7197 -166.2635 -0.1602 178.5856 177.2016 -4.0526 -0.0641 -178.1739 -178.8044 3.0858 -178.873 0.7989 -0.533 179.139 -1.1713 179.17 180.0005 0.3418 6.1862 -173.8309 -175.8316 4.1513 -179.4827 0.4477 0.5348 -179.5348 178.6423 -1.5342 -1.2902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:17,15,16,11,14,12,18,7,13,10,19,8,9,4,5,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:33OOOO1OO1C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s3s9;s7;s10s11;s4s7;s13;s1;s2;s3;s14;s5s6s18;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.917788 0.000000 4.940775 2.955659 0.000000 3.991777 6.059816 6.303934 0.000000 5.090099 7.722144 9.346726 5.283146 0.000000 3.824115 6.536269 8.647280 5.236454 2.237237 0.000000 2.321300 3.731373 4.170891 2.363209 5.781982 5.219847 0.000000 1.360456 2.436382 3.730328 3.652038 5.939350 5.006524 1.415364 0.000000 2.472715 1.392417 2.486229 4.820200 7.194332 6.241850 2.460493 1.416414 0.000000 3.721661 2.436691 1.358227 5.020330 8.107047 7.399232 2.823189 2.436063 1.411515 0.000000 3.623533 4.204772 3.583756 2.795649 6.942274 6.590266 1.413839 2.431632 2.812726 2.417753 0.000000 4.171331 3.730176 2.300105 4.176370 8.001043 7.550690 2.440984 2.816776 2.454781 1.417347 1.380954 0.000000 2.787461 4.991705 5.639103 1.214147 4.813945 4.458347 1.476494 2.555859 3.841596 4.297006 2.468375 3.756793 0.000000 2.444210 5.222581 6.539641 2.365570 3.575657 2.964590 2.534335 2.957762 4.371417 5.191597 3.811606 4.965216 1.501699 0.000000 1.455826 2.688866 5.332686 5.420163 5.481515 3.996325 3.673854 2.446249 2.951834 4.344680 4.861104 5.139975 4.208971 3.637934 0.000000 3.537680 1.458851 3.603706 6.661623 8.556905 7.082384 4.459365 3.232803 2.369414 3.240921 4.925997 4.459141 5.641304 5.845583 3.271221 0.000000 5.324926 2.706245 1.454256 7.423023 9.844019 8.998148 5.143747 4.352407 2.951561 2.432734 4.834766 3.661766 6.608147 7.277445 5.320116 3.274727 0.000000 3.245166 5.969263 7.322562 3.114033 2.336024 2.442607 3.496223 3.854976 5.202618 6.018028 4.676598 5.800925 2.487473 1.334238 4.132914 6.767474 7.991285 0.000000 3.850083 6.606926 8.374707 4.502865 1.377612 1.211373 4.754281 4.803955 6.100357 7.101924 6.030678 7.075114 3.846484 2.442396 4.311755 7.327294 8.863213 1.474339 0.000000 4.479360 5.302477 4.455205 2.446061 7.143267 7.020940 2.159108 3.418196 3.910751 3.420195 1.098516 2.155427 2.628286 4.111188 5.802038 5.978977 5.790221 4.904326 6.341487 0.000000 5.260225 4.596461 2.467558 4.844586 8.915679 8.585188 3.435560 3.905585 3.430724 2.163497 2.161883 1.089095 4.628933 5.931099 6.205697 5.260697 3.914904 6.729016 8.052472 2.508120 0.000000 2.233928 5.087157 6.740817 3.071071 4.018422 2.761253 2.961625 3.050742 4.422022 5.408932 4.308940 5.359568 2.201795 1.099962 3.299610 5.464970 7.370958 2.139752 2.705167 4.719608 6.372704 0.000000 2.080232 2.601572 5.436645 6.001827 6.369190 4.651528 4.204804 2.913489 3.159440 4.559087 5.315182 5.475179 4.822749 4.328856 1.092605 2.673852 5.299871 4.998482 5.132227 6.287998 6.517056 3.771991 0.000000 2.115546 2.309403 4.883581 5.871949 5.872683 4.686939 3.925897 2.643614 2.761950 4.058504 4.929811 4.994616 4.668697 4.269391 1.094544 3.259110 4.710721 4.608363 4.857075 5.924740 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2.604379 2.138126 7.468726 10.949874 9.532417 5.225509 4.312932 2.996546 2.759619 5.057257 4.009841 6.666849 7.411665 4.965050 3.800686 1.102300 8.731350 9.655704 6.034621 4.377853 7.036595 4.109615 5.254014 5.882530 4.694698 4.018732 3.964577 0.000000 5.272832 2.556357 2.139421 7.880581 11.222626 9.658473 5.536154 4.569302 3.158518 2.946663 5.369154 4.274747 7.004842 7.661990 5.535756 3.084300 1.101906 9.024936 9.878592 6.366946 4.620033 7.175741 4.737546 6.100324 6.324776 4.144602 2.876299 3.214636 1.797608 0.000000 6.429821 3.904621 2.043906 8.344573 12.211045 10.867406 6.183535 5.490769 4.098621 3.335078 5.664017 4.357621 7.677117 8.581198 6.598871 4.773033 1.101017 9.917181 10.931448 6.517995 4.326439 8.276713 5.808317 6.914416 7.521399 5.771289 4.574199 4.960109 1.813377 1.809518 0.000000 4.945355 7.490841 8.462662 2.531571 2.512944 3.385543 4.203733 5.095124 6.488483 7.081732 5.095932 6.461943 2.715271 2.144147 5.670595 7.771077 9.437289 1.094936 2.215555 4.874117 7.239188 3.115954 6.692175 5.312573 5.817730 7.002993 8.110093 8.679290 9.254799 9.627466 10.368862 0.000000 6.630898 9.410976 11.130293 5.950476 0.995599 2.397427 7.018058 7.405886 8.806476 9.756191 8.195171 9.461735 5.721861 4.419332 7.071027 9.315013 11.856710 3.237610 1.969837 8.185867 10.370057 4.652776 8.162485 6.931768 6.642099 8.306615 9.797306 9.998856 11.590051 11.821569 12.895429 3.498583 0.000000 0.7585095 0.1816568 0.1527090 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= 209 209 209 210 210 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8771 LenP2D= 28306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.54D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -953.529603082109 -953.456467491414 0.073135590695 -953.732427113871 -0.275959622458 -953.811846573278 -0.079419459406 -953.855178140973 -0.043331567696 -953.858351066900 -0.003172925926 -953.858581089738 -0.000230022838 -953.858645868111 -0.000064778373 -953.858655071794 -0.000009203683 -953.858569573441 0.000085498352 -953.858569934183 -0.000000360742 -953.858569872989 0.000000061194 -953.858570174655 -0.000000301666 -953.858570191143 -0.000000016488 -953.858570192199 -0.000000001056 -953.858570192305 -0.000000000106 -953.858570192333 -0.000000000028 -953.858570192308 0.000000000025 -953.858570192 18 9.507550006137e+02 -5.130354819557e+03 1.777230504790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.22629998e+00 3.41445923e-01 -1.53421425e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004253330 0.009077178 -0.006290974 -0.004058467 0.001865678 -0.010203900 -0.011886169 -0.004190902 -0.000286286 0.035818101 -0.026596050 0.069106558 0.025314028 -0.021579596 -0.004472406 -0.030220726 0.064752024 -0.018999642 -0.006250608 -0.007154992 0.007448843 0.001467888 -0.011227942 0.014182701 0.009879918 -0.008499496 0.004637832 0.014053166 -0.005241513 0.016511157 0.007957682 -0.002813062 0.011207219 -0.000761938 -0.000276620 0.001113409 -0.026745002 0.026153786 -0.061625655 -0.018040780 0.012390751 0.015009432 0.014287668 0.004249063 -0.007257542 -0.002023422 -0.000716510 -0.012296402 -0.006580942 -0.012279432 -0.002327954 0.020072365 -0.005359143 -0.013154731 0.015689193 -0.044673816 0.017990672 0.000306034 0.001479087 -0.002538320 -0.002291714 -0.001947756 -0.000081132 0.006269832 -0.001313251 -0.003107499 -0.003327165 0.005762825 -0.005764219 -0.000194572 -0.000281009 -0.003743076 -0.002444679 0.003736995 -0.006239410 0.001683574 0.007743941 0.004097172 -0.006435226 0.001654415 0.006208057 -0.005920732 0.008035749 0.000625649 -0.001943043 -0.000439492 -0.002992540 -0.006950657 0.004018731 -0.004287382 -0.006173119 0.001527393 -0.005304010 -0.002036446 0.000279308 0.001375614 -0.004260711 0.001863655 0.001458765 0.069106558 0.016056301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.891526634092 -953.891556393593 -0.000029759501 -953.891556029445 0.000000364148 -953.891556559929 -0.000000530485 -953.891556647634 -0.000000087704 -953.891556680058 -0.000000032424 -953.891556680601 -0.000000000543 -953.891556680677 -0.000000000076 -953.891556680668 0.000000000008 -953.891556681 9 9.495198406977e+02 -5.041880137006e+03 1.733935978416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.811310 -18.810047 -18.799112 -18.798954 -18.766277 -18.750927 -10.039609 -9.992536 -9.990132 -9.985994 -9.977810 -9.956699 -9.954747 -9.952557 -9.929861 -9.928416 -9.924009 -9.918922 -9.917360 -1.014825 -0.990431 -0.978318 -0.958700 -0.944218 -0.934475 -0.791903 -0.736455 -0.713204 -0.698547 -0.662366 -0.648833 -0.628065 -0.627008 -0.575628 -0.554972 -0.532891 -0.498094 -0.481135 -0.474154 -0.471412 -0.456456 -0.435043 -0.433212 -0.420170 -0.418057 -0.411645 -0.410088 -0.400287 -0.397506 -0.395184 -0.388870 -0.378725 -0.368791 -0.360771 -0.347682 -0.346157 -0.337975 -0.331503 -0.317636 -0.312258 -0.298215 -0.280047 -0.276745 -0.263162 -0.251621 -0.235800 -0.235341 -0.221124 -0.207962 -0.206115 -0.129256 -0.066455 -0.051695 -0.007597 0.006842 0.034257 0.039131 0.040695 0.044193 0.077869 0.094044 0.102622 0.109264 0.120578 0.128762 0.134070 0.137587 0.142746 0.149162 0.154291 0.159470 0.160833 0.165399 0.172420 0.175313 0.184905 0.186604 0.197115 0.201271 0.205378 0.215309 0.223542 0.228341 0.241617 0.249956 0.255383 0.263157 0.266690 0.276373 0.281345 0.289416 0.295574 0.295958 0.302811 0.308171 0.311353 0.322819 0.336708 0.347219 0.354722 0.357284 0.364174 0.374465 0.383897 0.388644 0.394678 0.401488 0.413926 0.416214 0.423579 0.436208 0.437827 0.454277 0.464066 0.469498 0.480222 0.513617 0.530772 0.538462 0.550246 0.552781 0.565021 0.571448 0.583773 0.600577 0.608340 0.633803 0.638670 0.661114 0.698939 0.712008 0.738316 0.752094 0.757884 0.773328 0.778464 0.786818 0.790893 0.808682 0.820417 0.840755 0.849542 0.864584 0.871416 0.878064 0.880583 0.901651 0.915022 0.940638 0.963443 0.969709 0.991283 1.001038 1.019354 1.047487 1.057452 1.065432 1.077875 1.083634 1.098103 1.117450 1.128826 1.139986 1.150227 1.164565 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13230 0.85945 0.93565 0.92423 1.32445 1.14970 0.95913 0.46960 0.39503 0.17780 1.13232 0.85943 0.93705 0.92767 1.24360 0.99058 1.19281 0.40898 0.20303 0.42348 1.13231 0.85940 0.94413 0.89561 0.98205 1.27731 1.17420 0.17424 0.44979 0.37028 1.13255 0.85915 0.97589 0.86809 1.24694 1.10728 1.00588 0.38968 0.32494 0.32780 1.13239 0.85935 0.95597 0.89361 1.02926 1.17095 1.23763 0.25953 0.39687 0.48554 1.13255 0.85916 0.97792 0.85200 1.25372 1.08274 1.03464 0.42820 0.28221 0.34132 1.17431 0.81380 0.74565 0.49877 0.89559 0.86021 0.86448 -0.10833 0.03609 0.00459 1.17444 0.81372 0.76346 0.39257 0.91520 0.78270 0.82780 0.03872 0.07030 0.06715 1.17434 0.81391 0.75392 0.35185 0.86786 0.86025 0.83336 0.04932 0.10805 0.10692 1.17447 0.81386 0.77367 0.34789 0.77681 0.87399 0.87586 -0.03407 0.08279 0.10118 1.17439 0.81398 0.75400 0.57063 0.93660 0.82668 0.84425 0.09198 0.16069 0.18325 1.17433 0.81405 0.74802 0.56433 0.91780 0.85913 0.85626 0.04080 0.19405 0.18525 1.17458 0.81371 0.78497 0.41530 0.90536 0.82723 0.74610 0.03770 0.08388 0.15504 1.17447 0.81384 0.76732 0.55245 0.94741 0.87984 0.75726 -0.00432 0.14800 0.19189 1.17438 0.81429 0.74784 0.69866 0.98636 0.96556 0.67110 0.19364 0.20755 0.06188 1.17439 0.81429 0.74725 0.69746 0.98098 0.68850 0.95301 0.20824 0.06770 0.19641 1.17438 0.81429 0.75250 0.68283 0.81379 0.96860 0.84105 0.12484 0.18867 0.13259 1.17441 0.81402 0.76066 0.54812 0.95152 0.87070 0.77851 0.05174 0.12041 0.19126 1.17466 0.81395 0.80676 0.25084 0.79353 0.87098 0.77167 0.08330 0.12650 0.15828 0.50815 0.20493 0.51014 0.22944 0.50264 0.18152 0.50889 0.23253 0.51227 0.25859 0.51296 0.24647 0.50904 0.22649 0.51244 0.26365 0.51379 0.25458 0.51141 0.25187 0.51348 0.25243 0.51352 0.25351 0.50403 0.20560 0.47373 0.14772 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 28 29 30 31 32 33 O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.327347 -0.318936 -0.259316 -0.238188 -0.421100 -0.244461 0.214852 0.153944 0.080215 0.213553 -0.356437 -0.354017 0.056133 -0.228160 -0.521269 -0.528241 -0.493546 -0.261350 0.149513 0.286913 0.260421 0.315832 0.258578 0.229143 0.240571 0.264462 0.223912 0.231628 0.236724 0.234089 0.232966 0.290374 0.378546 0.00000 -1.76823422e+00 4.88078852e-01 -1.02355045e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4944 1.2406 -2.6016 5.3392 -93.3910 -113.0105 -108.4930 3.2399 -1.1807 2.7615 11.5739 -8.0457 -3.5282 3.2399 -1.1807 2.7615 2.8404 13.0675 -30.4080 -6.2415 63.4095 -48.2197 6.6364 4.2071 0.5543 5.3931 -5154.1158 -1499.6873 -849.7003 -278.6966 -43.9846 -726.0454 356.4941 51.9530 329.1312 -1097.6943 -1229.8908 -374.3435 120.1085 26.5721 -241.8887 0 -953.8915567 7.434E-9 2.132E-5 8.6048943,-5.981773,-2.6231213,2.4087551,-0.8778002,2.0530733 C01 [X(C13H14O6)] -1.7682342 0.4880789 -1.0235505 @ 0.000028335 -0.000025850 -0.000048719 -0.000018093 -0.000003501 0.000044938 -0.000016322 -0.000001937 -0.000014672 0.000008112 -0.000028774 0.000015888 -0.000011583 0.000011559 -0.000001032 -0.000001181 0.000014756 -0.000006504 0.000050693 -0.000018613 0.000048278 -0.000026703 0.000016748 -0.000010603 -0.000001664 0.000010347 -0.000025918 -0.000010681 0.000005619 0.000004426 -0.000001891 -0.000012905 -0.000003967 0.000000120 -0.000004269 0.000004993 -0.000028927 0.000054074 -0.000024059 -0.000063737 -0.000004402 0.000016929 -0.000039532 0.000065474 0.000072092 0.000008272 -0.000032749 -0.000002481 -0.000002231 0.000000337 0.000032063 0.000038054 0.000008022 -0.000012432 0.000019799 -0.000024712 -0.000000775 0.000002134 0.000004172 0.000001381 0.000007371 0.000003464 0.000003388 0.000032387 0.000001284 -0.000013337 0.000012487 -0.000015562 -0.000012513 0.000009098 -0.000013549 -0.000021256 0.000008334 -0.000021492 -0.000009245 -0.000009179 0.000005834 -0.000004404 0.000002713 0.000003537 -0.000013748 -0.000002041 0.000005275 0.000003165 -0.000005919 -0.000006094 -0.000013842 0.000012249 0.000005386 0.000002835 0.000013369 -0.000005045 -0.000008195 -0.000006666 0.000007088 -0.000004184 -0.000007178 -0.000003522 0.000001510 252.13549999999987 AuxInfo=1/0/N:17,15,16,11,14,12,18,7,13,10,19,8,9,4,5,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:33OOOO1OO1C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s3s9;s7;s10s11;s4s7;s13;s1;s2;s3;s14;s5s6s18;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000217939 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.13549999999987 0 1 AuxInfo=1/0/N:17,15,16,11,14,12,18,7,13,10,19,8,9,4,5,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:33OOOO1OO1C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s3s9;s7;s10s11;s4s7;s13;s1;s2;s3;s14;s5s6s18;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27535.inp" -scrdir="/scratch/" chk=000217939-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 000217939 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 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| 0.000196 0.000045 0.096880 0.029850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.715061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.5327581553 218 512 218 70 70 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 33 33 33 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 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:17,15,16,11,14,12,18,7,13,10,19,8,9,4,5,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:33OOOO1OO1C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s3s9;s7;s10s11;s4s7;s13;s1;s2;s3;s14;s5s6s18;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.794374 0.000000 4.946845 2.973924 0.000000 4.298427 6.157137 6.375733 0.000000 6.093744 8.864136 10.398704 4.993658 0.000000 4.484233 7.211433 9.213446 5.160411 2.328199 0.000000 2.466504 3.774586 4.261549 2.401600 6.214224 5.415673 0.000000 1.411293 2.460837 3.784995 3.730152 6.729814 5.457965 1.427234 0.000000 2.432544 1.417579 2.516384 4.882164 8.148457 6.782420 2.486935 1.426411 0.000000 3.740471 2.464824 1.389228 5.062743 9.014239 7.887481 2.878556 2.467828 1.424734 0.000000 3.742818 4.237833 3.660381 2.776073 7.331815 6.753816 1.428262 2.436854 2.820548 2.447406 0.000000 4.234615 3.753983 2.362657 4.166217 8.631731 7.853221 2.471219 2.823744 2.452395 1.423342 1.395026 0.000000 3.041386 5.073930 5.749773 1.277086 4.855072 4.449437 1.498441 2.614305 3.903525 4.372214 2.484905 3.794646 0.000000 2.852413 5.434356 6.746081 2.402348 3.653163 2.952954 2.604356 3.133304 4.550162 5.362279 3.858128 5.060399 1.498553 0.000000 1.485199 3.034738 5.437842 5.209865 6.614339 4.970105 3.527868 2.453096 3.084589 4.393296 4.704273 5.052494 4.046907 3.790254 0.000000 3.072707 1.485445 3.927500 6.707557 8.867270 7.008708 4.405971 3.112424 2.434313 3.472879 5.008570 4.653965 5.542971 5.638111 3.580449 0.000000 5.348088 2.807471 1.477609 7.531949 11.196539 9.795382 5.277253 4.467103 3.056429 2.510504 4.936791 3.740204 6.768978 7.585049 5.540039 3.743758 0.000000 4.109786 6.773325 8.065575 2.830196 2.373271 2.455831 3.848225 4.484356 5.905309 6.677446 4.968294 6.259889 2.488424 1.363941 4.855833 6.938735 8.931102 0.000000 4.727476 7.497976 9.161291 4.308791 1.405818 1.256227 5.079941 5.440938 6.844094 7.788967 6.308217 7.535580 3.860059 2.476433 5.309466 7.468885 9.897126 1.479973 0.000000 4.616417 5.331713 4.532615 2.370862 7.264734 7.029792 2.157266 3.416904 3.914559 3.445145 1.094215 2.170368 2.611851 4.089185 5.584498 6.063226 5.884093 4.977100 6.405549 0.000000 5.327581 4.621777 2.521507 4.812031 9.507696 8.859484 3.468393 3.916974 3.431351 2.161212 2.178454 1.093493 4.663203 6.012838 6.107646 5.519815 3.970236 7.146098 8.474650 2.531561 0.000000 2.125517 4.824979 6.554755 3.364420 4.068001 2.681549 2.808091 2.816339 4.178414 5.214561 4.193327 5.199750 2.239035 1.093584 3.117045 4.851703 7.228533 2.139493 2.704721 4.660395 6.231293 0.000000 2.136434 2.372883 4.922079 5.970827 7.711483 6.017773 4.014634 2.745049 2.827887 4.101904 4.976987 5.018910 4.826997 4.765771 1.103448 3.094757 4.770130 5.903221 6.394480 5.956538 6.015759 4.087910 0.000000 2.130636 3.735683 5.705107 4.837954 6.407169 5.081446 3.482481 2.751556 3.507883 4.616482 4.598145 5.063519 3.831276 3.704258 1.105511 4.526716 5.914302 4.642941 5.216342 5.360821 6.071938 3.311780 1.815931 0.000000 2.065113 3.806519 6.426478 5.808528 6.328676 4.473189 4.351080 3.335832 4.031687 5.397884 5.631099 6.062148 4.626099 4.012980 1.100074 4.014807 6.450883 4.896726 5.034616 6.466701 7.134289 3.186119 1.814456 1.807227 0.000000 2.431451 2.137212 4.694559 6.240807 7.907577 5.975457 4.113738 2.859084 2.723365 3.959260 4.977313 4.930927 5.014670 4.863686 3.121316 1.103828 4.710704 6.101285 6.505695 5.974841 5.897627 3.977636 2.950739 4.140978 3.361023 0.000000 3.772103 2.136954 3.681995 6.875864 9.315231 7.547571 4.607964 3.523921 2.725890 3.395910 4.980442 4.499999 5.796568 6.026303 4.526342 1.106486 3.647679 7.334634 7.940275 5.984426 5.241427 5.324956 4.111622 5.413329 5.006068 1.812111 0.000000 3.844319 2.070279 4.548385 7.723440 9.621206 7.639521 5.420548 4.065873 3.330366 4.318319 6.034274 5.599902 6.535732 6.536773 4.014596 1.100727 4.009845 7.801654 8.215466 7.105109 6.420310 5.679621 3.338823 5.003575 4.296132 1.810570 1.810118 0.000000 5.053588 2.604379 2.138126 7.468727 10.949873 9.532418 5.225509 4.312933 2.996546 2.759619 5.057257 4.009841 6.666850 7.411665 4.965051 3.800686 1.102300 8.731351 9.655704 6.034621 4.377853 7.036595 4.109615 5.254014 5.882531 4.694699 4.018732 3.964577 0.000000 5.272832 2.556357 2.139421 7.880581 11.222625 9.658472 5.536154 4.569302 3.158517 2.946663 5.369154 4.274747 7.004842 7.661990 5.535755 3.084299 1.101906 9.024936 9.878591 6.366946 4.620033 7.175741 4.737545 6.100324 6.324776 4.144601 2.876298 3.214636 1.797609 0.000000 6.429822 3.904622 2.043906 8.344573 12.211045 10.867406 6.183536 5.490770 4.098620 3.335079 5.664018 4.357621 7.677118 8.581198 6.598871 4.773033 1.101018 9.917182 10.931448 6.517995 4.326439 8.276713 5.808316 6.914416 7.521399 5.771289 4.574199 4.960109 1.813377 1.809519 0.000000 4.945355 7.490841 8.462662 2.531572 2.512944 3.385543 4.203734 5.095124 6.488483 7.081732 5.095932 6.461943 2.715271 2.144147 5.670595 7.771077 9.437289 1.094936 2.215555 4.874117 7.239188 3.115954 6.692175 5.312573 5.817729 7.002993 8.110094 8.679290 9.254799 9.627466 10.368863 0.000000 6.630898 9.410976 11.130293 5.950476 0.995599 2.397427 7.018058 7.405886 8.806476 9.756190 8.195170 9.461734 5.721861 4.419331 7.071027 9.315013 11.856710 3.237610 1.969837 8.185866 10.370056 4.652776 8.162485 6.931768 6.642099 8.306614 9.797306 9.998856 11.590051 11.821569 12.895429 3.498582 0.000000 C13H14O6 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 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:17,15,16,11,14,12,18,7,13,10,19,8,9,4,5,6,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:33OOOO1OO1C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s3s9;s7;s10s11;s4s7;s13;s1;s2;s3;s14;s5s6s18;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7585095 0.1816568 0.1527090 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= 10153 NPrTT= 52444 LenC2= 8771 LenP2D= 28306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.54D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -953.568626678230 -953.615561771096 -0.046935092867 -953.574043648245 0.041518122852 -953.344089101656 0.229954546589 -953.344250389189 -0.000161287533 -953.364213860689 -0.019963471500 -953.684274361559 -0.320060500870 -953.804894004390 -0.120619642832 -953.867212536487 -0.062318532096 -953.886937519080 -0.019724982594 -953.890599166054 -0.003661646974 -953.891450327154 -0.000851161099 -953.891504147674 -0.000053820520 -953.891516942018 -0.000012794344 -953.891517768387 -0.000000826369 -953.891517852868 -0.000000084481 -953.891517870935 -0.000000018067 -953.891517872455 -0.000000001520 -953.891517873048 -0.000000000593 -953.891517873093 -0.000000000045 -953.891517873058 0.000000000035 -953.891517873 21 9.495200760534e+02 -5.041880583629e+03 1.733936231548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185742. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 1.03D+03 1.77D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 3.27D+02 3.11D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.17D+00 8.22D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 8.04D-04 2.71D-03. 77 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.22D-07 3.16D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 9.12D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.70D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 485 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.907 1.666 175.394 4.862 1.423 86.114 571.337 27.665 373.234 15.463 8.308 134.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2448S 2017-11-29T23:28:30.000+01:00 -18.81131 -18.81003 -18.79911 -18.79894 -18.76627 -18.75093 -10.03961 -9.99253 -9.99012 -9.98599 -9.97780 -9.95670 -9.95475 -9.95255 -9.92986 -9.92842 -9.92400 -9.91893 -9.91736 -1.01482 -0.99042 -0.97831 -0.95870 -0.94422 -0.93447 -0.79191 -0.73645 -0.71320 -0.69854 -0.66236 -0.64883 -0.62806 -0.62701 -0.57562 -0.55497 -0.53289 -0.49810 -0.48113 -0.47415 -0.47141 -0.45645 -0.43504 -0.43321 -0.42017 -0.41806 -0.41164 -0.41009 -0.40028 -0.39750 -0.39518 -0.38887 -0.37872 -0.36879 -0.36077 -0.34768 -0.34616 -0.33798 -0.33150 -0.31763 -0.31226 -0.29821 -0.28004 -0.27674 -0.26316 -0.25162 -0.23580 -0.23534 -0.22112 -0.20796 -0.20612 -0.12925 -0.06645 -0.05169 -0.00759 0.00686 0.03426 0.03913 0.04070 0.04419 0.07787 0.09404 0.10262 0.10927 0.12059 0.12877 0.13407 0.13759 0.14274 0.14918 0.15429 0.15950 0.16084 0.16540 0.17242 0.17533 0.18492 0.18660 0.19712 0.20128 0.20540 0.21531 0.22355 0.22835 0.24164 0.24998 0.25541 0.26315 0.26670 0.27636 0.28134 0.28943 0.29556 0.29596 0.30280 0.30816 0.31136 0.32284 0.33670 0.34721 0.35473 0.35729 0.36418 0.37447 0.38392 0.38860 0.39473 0.40152 0.41397 0.41627 0.42353 0.43622 0.43787 0.45432 0.46408 0.46952 0.48025 0.51363 0.53081 0.53846 0.55024 0.55280 0.56503 0.57146 0.58378 0.60060 0.60836 0.63386 0.63868 0.66111 0.69895 0.71202 0.73833 0.75209 0.75788 0.77333 0.77846 0.78682 0.79090 0.80869 0.82040 0.84076 0.84955 0.86459 0.87142 0.87807 0.88058 0.90165 0.91502 0.94064 0.96345 0.96972 0.99128 1.00106 1.01937 1.04751 1.05745 1.06542 1.07788 1.08364 1.09813 1.11745 1.12884 1.13999 1.15027 1.16461 1.17663 1.18412 1.19209 1.22062 1.26846 1.33625 1.41022 1.43531 1.55985 1.67033 1.70332 1.71842 1.74655 1.78085 22.24235 22.39834 22.49384 22.50566 22.51143 22.52183 22.55386 22.56648 22.62021 22.68284 22.69619 22.72229 22.77426 41.45174 41.52403 41.53146 41.54298 41.55485 41.56349 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 28 29 30 31 32 33 O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.327307 -0.318998 -0.259428 -0.238178 -0.421088 -0.244466 0.214801 0.153901 0.080093 0.214020 -0.356586 -0.353995 0.056037 -0.227980 -0.521150 -0.528325 -0.493607 -0.261318 0.149533 0.287007 0.260435 0.315704 0.258555 0.229106 0.240535 0.264492 0.223910 0.231651 0.236703 0.234081 0.232990 0.290327 0.378546 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 19 O O O O O O C C C C C C C C C C C C C -0.327307 -0.318998 -0.259428 -0.238178 -0.042543 -0.244466 0.214801 0.153901 0.080093 0.214020 -0.069579 -0.093560 0.056037 0.087723 0.207046 0.191728 0.210168 0.029010 0.149533 0.00000 -1.51104033e+00 -1.44537711e+00 2.00253259e-01 3.02906869e+02 1.66613886e+00 1.75394466e+02 4.86214674e+00 1.42327300e+00 8.61137265e+01 -7.8799 -4.7856 -0.0007 -0.0005 0.0003 4.0739 16.8505 27.3127 36.5546 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6725 27.2225 36.4770 53.5405 66.5928 85.5399 94.7538 110.3554 132.8497 140.8688 147.4656 150.3307 167.4200 186.0716 194.2643 223.0594 247.6897 265.1182 291.7501 306.9037 326.3965 358.5249 381.7386 427.4166 460.5395 498.7923 533.9533 547.5617 577.2293 584.4556 596.2869 628.7477 661.3611 681.4313 733.2922 755.4409 789.1421 839.7010 847.3840 878.7753 926.6335 937.6430 950.6440 959.6045 985.1047 1015.5428 1030.6018 1050.5543 1068.6390 1105.5256 1110.7540 1111.6990 1147.0659 1150.7674 1155.2873 1170.5864 1183.1808 1208.7385 1241.1723 1259.5470 1306.2189 1322.7093 1372.7402 1377.7472 1423.6435 1429.6101 1437.7611 1453.4948 1456.2381 1459.2907 1460.6520 1472.1452 1477.2842 1484.1317 1508.2271 1550.5810 1600.8380 1631.7982 1646.6993 2974.7004 2982.5164 3001.6060 3077.3447 3086.1048 3110.5905 3123.0634 3127.0256 3130.8847 3157.1064 3163.1544 3171.2521 3177.6335 3520.3601 5.8252 6.7655 3.0675 5.9817 4.2729 3.1785 2.6940 3.1712 1.8795 2.6542 2.4581 1.1906 2.7759 2.7788 1.4441 5.2159 5.1238 3.9182 7.8598 6.7563 5.7966 6.0075 5.5630 5.8387 5.4527 5.9247 4.2702 3.3653 3.6637 3.1684 3.0828 4.8237 2.3269 5.8215 6.8120 7.4375 6.9290 1.7032 4.7858 7.5191 2.1104 5.0521 9.1284 5.6523 1.3403 1.5316 2.0315 3.0215 2.1828 1.2449 1.2344 1.2379 1.4185 1.3472 1.4694 2.2568 1.7870 1.4498 2.0773 2.8745 1.9397 2.6317 7.3524 3.3734 1.2699 1.3823 1.2554 1.0562 1.0557 1.0620 1.0537 2.0034 1.1645 1.0569 9.9304 8.1387 7.1749 8.4923 6.2454 1.0311 1.0302 1.0284 1.1032 1.1044 1.1049 1.1035 1.1056 1.1038 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