Gaussian 09 GINC-KIMIK2028 CBGUSER 000233239 EM64L-G09RevD.01 19-Dec-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 224.1699999999999 0 1 AuxInfo=1/0/N:8,7,17,18,13,15,14,16,9,11,10,12,5,6,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s7;s7;s1;s8;s8;s8;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21190.inp" -scrdir="/scratch/" chk=000233239.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 000233239 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 16 16 12 12 12 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 1 1 1 1 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 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 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 1 1 1 1 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 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 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 22 4 30 4 5 6 7 19 9 11 10 12 8 20 21 23 24 25 13 26 14 27 15 28 16 29 17 31 18 32 17 33 18 34 35 36 1.4438 0.9934 1.4338 0.9841 1.5745 1.5225 1.5214 1.5304 1.1167 1.4024 1.4017 1.402 1.4033 1.5247 1.1084 1.1098 1.0958 1.0956 1.0995 1.3969 1.0937 1.3978 1.0896 1.3981 1.0888 1.3969 1.0922 1.3985 1.0888 1.3983 1.0887 1.3984 1.0886 1.3984 1.0887 1.0883 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 4 1 1 1 4 4 5 2 2 2 3 3 7 3 3 9 3 3 10 4 4 4 8 8 20 7 7 7 23 23 24 5 5 13 6 6 14 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 22 30 4 5 6 5 6 6 3 7 19 7 19 19 9 11 11 10 12 12 8 20 21 20 21 21 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 16 29 29 17 31 31 18 32 32 17 33 33 18 34 34 15 35 35 16 36 36 110.3746 110.6386 106.5698 107.8993 104.2994 111.8232 113.4424 112.2025 106.8723 111.2181 101.2818 114.4659 110.488 111.6232 118.6209 121.7502 119.6248 121.268 119.1816 119.5486 111.1844 110.0981 110.0305 110.1979 109.8793 105.2893 111.9747 111.3361 110.9792 107.5835 107.1119 107.6333 120.2136 119.1455 120.6409 120.0419 120.5089 119.4437 120.0073 120.6961 119.2966 120.2184 119.4189 120.342 120.0752 119.8563 120.0684 120.2851 119.748 119.9659 120.2479 119.8042 119.948 120.1174 119.8507 120.0312 119.8299 120.0908 120.0793 119.7815 120.1051 120.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 22 22 22 30 30 30 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 2 2 2 3 3 3 19 19 19 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 4 20 20 20 21 21 21 5 5 26 26 6 6 27 27 5 5 28 28 6 6 29 29 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 4 5 6 3 7 19 2 7 19 2 7 19 2 7 19 9 11 9 11 9 11 10 12 10 12 10 12 8 20 21 8 20 21 8 20 21 13 26 13 26 15 28 15 28 14 27 14 27 16 29 16 29 23 24 25 23 24 25 23 24 25 17 31 17 31 18 32 18 32 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 36 -32.7895 87.454 -153.0659 -66.9385 58.6532 177.3738 -15.0687 -138.677 94.2951 -132.7506 103.6412 -23.3868 99.1293 -24.4789 -151.5069 25.6703 -155.0646 142.5525 -38.1824 -88.6702 90.5949 -153.7099 26.788 90.74 -88.7621 -37.184 143.3139 65.4325 -172.1482 -56.5364 -173.3216 -50.9023 64.7095 -46.8792 75.5401 -168.8481 179.7231 -0.3615 0.4419 -179.6426 -179.6524 0.2618 -0.3945 179.5197 -178.5921 2.2633 0.9082 -178.2364 178.7443 -2.9026 -0.7665 177.5866 67.4902 -172.0224 -52.1493 -54.8714 65.616 -174.5109 -170.4531 -49.9658 69.9074 -0.2067 179.9157 179.8791 0.0015 -0.3398 -179.9868 178.814 -0.833 0.113 -179.8657 -179.8024 0.2189 0.0532 179.7462 -178.2845 1.4085 -0.0772 179.9905 179.8001 -0.1322 -0.3771 -179.9643 179.2691 -0.3181 0.124 -179.9436 -179.8973 0.035 0.52 -179.8929 -179.1725 0.4147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9688 LenP2D= 31989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.06D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00267 0.00373 0.00681 0.00741 0.00937 0.01450 0.01702 0.01857 0.01946 0.02082 0.02092 0.02102 0.02106 0.02107 0.02111 0.02112 0.02113 0.02114 0.02115 0.02118 0.02121 0.02159 0.02207 0.02361 0.03647 0.04019 0.04837 0.04943 0.05543 0.05592 0.06561 0.07798 0.08281 0.08619 0.09917 0.11976 0.15286 0.15826 0.15905 0.15948 0.15995 0.15999 0.16000 0.16001 0.16003 0.16009 0.16012 0.16024 0.16062 0.16111 0.17092 0.18848 0.20060 0.20414 0.21846 0.21979 0.22001 0.22016 0.22125 0.23388 0.23869 0.25447 0.26513 0.28817 0.29714 0.29821 0.30449 0.31590 0.31907 0.32554 0.32802 0.33680 0.34029 0.34046 0.34167 0.34487 0.34660 0.34837 0.34950 0.34964 0.34966 0.34991 0.35015 0.35042 0.36639 0.38068 0.40746 0.41718 0.41776 0.41864 0.42689 0.45112 0.45584 0.45701 0.45826 0.45893 0.46076 0.46607 0.47352 0.48936 0.50487 RFO step: Lambda=-8.35341487D-08. 1 2 3 0.00131041 0.00000101 0.00000000 0.00000062 0.00000014 0.00000014 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 R34 R35 R36 R37 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.80581 1.89125 2.81214 1.88014 2.98296 2.90494 2.92374 2.90811 2.08750 2.68161 2.67804 2.68427 2.67888 2.91682 2.09095 2.09328 2.09073 2.08786 2.08656 2.66500 2.06969 2.66690 2.07068 2.67127 2.06907 2.67412 2.06791 2.67265 2.07073 2.67417 2.07099 2.66879 2.07098 2.66951 2.07121 2.07078 2.07068 1.83639 1.88367 1.83549 1.83490 1.92118 1.99181 1.91028 1.96368 1.87108 1.93571 1.78208 2.05252 1.87455 1.92732 2.06394 2.15206 2.06476 2.11313 2.10162 2.06784 1.95233 1.90893 1.90603 1.91837 1.92192 1.85360 1.93954 1.93873 1.93179 1.88133 1.87897 1.89131 2.11281 2.07928 2.09103 2.10914 2.08752 2.08635 2.10874 2.10866 2.06574 2.10776 2.07800 2.09603 2.09723 2.09030 2.09565 2.09879 2.08916 2.09522 2.10019 2.08837 2.09460 2.09925 2.08863 2.09524 2.08254 2.10096 2.09968 2.08344 2.09954 2.10013 0.53819 2.64643 -1.51783 -1.22846 1.03357 3.08694 -0.87442 -3.06818 1.02964 -2.87616 1.21327 -0.97209 1.18895 -1.00481 3.09302 1.30210 -1.76316 -2.97901 0.23892 -0.78882 2.42910 -2.83494 0.34422 1.43908 -1.66495 -0.79478 2.38438 1.14408 -3.00958 -0.98793 -2.97751 -0.84799 1.17367 -0.81851 1.31101 -2.95052 -3.07679 0.05223 -0.00764 3.12138 3.08061 -0.05118 0.01538 -3.11641 -3.09135 0.07028 0.01338 -3.10817 3.08890 -0.10931 -0.01609 3.06889 1.12682 -3.06191 -0.96005 -0.99727 1.09718 -3.08415 -3.03348 -0.93903 1.16284 -0.00450 3.13375 -3.13344 0.00481 0.00000 -3.13463 3.12157 -0.01306 -0.01106 3.13773 3.12097 -0.01343 0.00544 3.13421 -3.07895 0.04982 0.00904 -3.13756 -3.12920 0.00739 -0.01089 -3.13942 3.12372 -0.00481 -0.00135 -3.13795 3.13303 -0.00357 0.00820 3.13672 -3.12052 0.00801 -0.00002 -0.00002 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00006 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00001 -0.00004 -0.00006 0.00004 0.00003 0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00001 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0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00009 0.00001 0.00008 -0.00004 0.00000 0.00004 -0.00005 0.00005 0.00000 -0.00004 -0.00001 0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00002 -0.00004 0.00020 -0.00003 -0.00011 0.00014 0.00023 0.00030 0.00036 0.00034 0.00037 0.00063 0.00061 0.00064 0.00031 0.00029 0.00031 -0.00211 -0.00187 -0.00227 -0.00202 -0.00182 -0.00157 0.00011 0.00006 0.00000 -0.00005 -0.00017 -0.00022 0.00005 0.00005 0.00001 0.00028 0.00028 0.00024 0.00008 0.00008 0.00004 0.00014 0.00000 -0.00009 -0.00022 -0.00017 -0.00036 0.00009 -0.00010 -0.00022 -0.00010 -0.00017 -0.00006 0.00020 0.00024 0.00015 0.00019 -0.00118 -0.00127 -0.00110 -0.00114 -0.00123 -0.00106 -0.00122 -0.00132 -0.00114 0.00008 -0.00003 0.00022 0.00011 0.00008 0.00010 -0.00004 -0.00002 -0.00008 -0.00005 0.00010 0.00013 -0.00003 -0.00005 -0.00007 -0.00009 -0.00007 -0.00024 0.00003 -0.00013 0.00004 0.00004 0.00002 0.00002 0.00008 0.00024 0.00005 0.00021 -0.00007 -0.00006 -0.00005 -0.00004 2.80577 1.89122 2.81203 1.88014 2.98285 2.90488 2.92374 2.90809 2.08749 2.68160 2.67798 2.68425 2.67879 2.91674 2.09096 2.09325 2.09076 2.08785 2.08655 2.66499 2.06968 2.66687 2.07068 2.67126 2.06911 2.67411 2.06793 2.67265 2.07074 2.67417 2.07098 2.66877 2.07098 2.66949 2.07122 2.07078 2.07067 1.83616 1.88346 1.83551 1.83473 1.92098 1.99167 1.91063 1.96379 1.87134 1.93555 1.78207 2.05252 1.87432 1.92744 2.06367 2.15221 2.06485 2.11314 2.10156 2.06790 1.95237 1.90886 1.90594 1.91839 1.92198 1.85363 1.93948 1.93864 1.93199 1.88134 1.87883 1.89139 2.11278 2.07930 2.09103 2.10914 2.08751 2.08636 2.10865 2.10868 2.06582 2.10773 2.07800 2.09607 2.09718 2.09035 2.09565 2.09876 2.08915 2.09526 2.10021 2.08835 2.09460 2.09926 2.08861 2.09524 2.08258 2.10091 2.09969 2.08345 2.09957 2.10010 0.53838 2.64640 -1.51794 -1.22832 1.03380 3.08724 -0.87406 -3.06784 1.03001 -2.87553 1.21388 -0.97145 1.18926 -1.00452 3.09333 1.29999 -1.76503 -2.98127 0.23689 -0.79064 2.42753 -2.83483 0.34428 1.43908 -1.66500 -0.79495 2.38416 1.14413 -3.00953 -0.98792 -2.97723 -0.84771 1.17391 -0.81843 1.31110 -2.95048 -3.07664 0.05224 -0.00773 3.12115 3.08043 -0.05155 0.01546 -3.11651 -3.09157 0.07018 0.01321 -3.10823 3.08910 -0.10907 -0.01594 3.06907 1.12564 -3.06318 -0.96115 -0.99841 1.09595 -3.08520 -3.03470 -0.94034 1.16169 -0.00442 3.13372 -3.13322 0.00492 0.00008 -3.13453 3.12153 -0.01308 -0.01114 3.13767 3.12107 -0.01330 0.00541 3.13416 -3.07902 0.04973 0.00896 -3.13780 -3.12917 0.00726 -0.01084 -3.13938 3.12375 -0.00479 -0.00128 -3.13771 3.13307 -0.00336 0.00813 3.13666 -3.12057 0.00796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000015 0.006390 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.438855e-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 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 22 4 30 4 5 6 7 19 9 11 10 12 8 20 21 23 24 25 13 26 14 27 15 28 16 29 17 31 18 32 17 33 18 34 35 36 1.4848 1.0008 1.4881 0.9949 1.5785 1.5372 1.5472 1.5389 1.1047 1.419 1.4172 1.4205 1.4176 1.5435 1.1065 1.1077 1.1064 1.1048 1.1042 1.4103 1.0952 1.4113 1.0958 1.4136 1.0949 1.4151 1.0943 1.4143 1.0958 1.4151 1.0959 1.4123 1.0959 1.4126 1.096 1.0958 1.0958 -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 = -0.0001|-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 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 4 1 1 1 4 4 5 2 2 2 3 3 7 3 3 9 3 3 10 4 4 4 8 8 20 7 7 7 23 23 24 5 5 13 6 6 14 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 22 30 4 5 6 5 6 6 3 7 19 7 19 19 9 11 11 10 12 12 8 20 21 20 21 21 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 16 29 29 17 31 31 18 32 32 17 33 33 18 34 34 15 35 35 16 36 36 105.2172 107.9266 105.166 105.1323 110.0755 114.1223 109.4512 112.5107 107.2053 110.9079 102.1058 117.6005 107.4036 110.4273 118.2549 123.3037 118.3018 121.0735 120.4137 118.4788 111.8603 109.3734 109.2074 109.9145 110.1177 106.2035 111.1277 111.0809 110.6835 107.7924 107.6571 108.3643 121.0551 119.1338 119.8072 120.8451 119.6063 119.5388 120.822 120.8175 118.3582 120.7659 119.0609 120.0935 120.1622 119.7654 120.0722 120.252 119.6998 120.047 120.3319 119.6549 120.0119 120.2782 119.6696 120.0482 119.3208 120.3759 120.3027 119.3721 120.2949 120.3288 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 22 22 22 30 30 30 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 2 2 2 3 3 3 19 19 19 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 4 20 20 20 21 21 21 5 5 26 26 6 6 27 27 5 5 28 28 6 6 29 29 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 4 5 6 3 7 19 2 7 19 2 7 19 2 7 19 9 11 9 11 9 11 10 12 10 12 10 12 8 20 21 8 20 21 8 20 21 13 26 13 26 15 28 15 28 14 27 14 27 16 29 16 29 23 24 25 23 24 25 23 24 25 17 31 17 31 18 32 18 32 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 30.8358 151.6292 -86.9651 -70.3853 59.2193 176.8685 -50.1008 -175.7938 58.9942 -164.7917 69.5152 -55.6967 68.1218 -57.5713 177.2167 74.6047 -101.0219 -170.6845 13.6889 -45.1962 139.1772 -162.43 19.7223 82.453 -95.3946 -45.5375 136.6148 65.5508 -172.4364 -56.6042 -170.5988 -48.586 67.2462 -46.8972 75.1156 -169.0522 -176.2869 2.9927 -0.4379 178.8417 176.5058 -2.9326 0.8811 -178.5572 -177.1214 4.0266 0.7669 -178.0851 176.9811 -6.2631 -0.9216 175.8342 64.5623 -175.4346 -55.0067 -57.1396 62.8635 -176.7086 -173.8054 -53.8023 66.6256 -0.258 179.5504 -179.5328 0.2756 0.0002 -179.6011 178.8529 -0.7485 -0.6334 179.7784 178.8184 -0.7697 0.3118 179.5769 -176.4106 2.8545 0.5178 -179.7687 -179.29 0.4235 -0.6239 -179.8757 178.9761 -0.2757 -0.0775 -179.7913 179.5092 -0.2046 0.4696 179.7211 -178.7927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 224.1699999999999 AuxInfo=1/0/N:8,7,17,18,13,15,14,16,9,11,10,12,5,6,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s7;s7;s1;s8;s8;s8;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.429446 0.000000 1.443849 2.417681 0.000000 2.420814 1.433787 1.574489 0.000000 2.398779 3.612421 1.522547 2.565050 0.000000 2.341929 3.343272 1.521444 2.588396 2.526588 0.000000 3.689973 2.446682 2.610960 1.530421 3.544541 2.875038 0.000000 4.875287 2.998216 3.948952 2.520612 4.748091 4.390661 1.524727 0.000000 2.704388 4.543655 2.516032 3.772949 1.402388 3.329843 4.887093 6.099980 0.000000 3.631778 4.483393 2.548448 3.440335 2.951125 1.401975 3.275131 4.750872 3.784014 0.000000 3.686445 4.277668 2.555215 2.985792 1.401735 3.387865 3.581633 4.549193 2.423838 3.347227 0.000000 2.638815 3.629708 2.523064 3.395808 3.740576 1.403255 3.634209 5.043632 4.295231 2.423857 4.749792 0.000000 4.079109 5.776377 3.808640 4.913817 2.426902 4.566164 5.948728 7.065185 1.396948 4.735209 2.798308 5.604758 0.000000 4.724023 5.554765 3.829144 4.654785 4.313012 2.425228 4.240326 5.639482 4.991386 1.397845 4.685149 2.793902 5.880717 0.000000 4.785669 5.570071 3.833937 4.339548 2.424788 4.607869 4.934228 5.781717 2.794173 4.393429 1.398066 5.959359 2.420105 5.622533 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4.515433 1.094904 5.385177 3.913158 5.913132 2.160392 6.604354 3.430504 6.832840 2.119660 2.444447 3.897540 4.021685 3.145296 4.315008 4.331201 4.346850 3.966983 0.000000 2.408361 3.152162 2.761136 3.582156 4.032865 2.171197 4.625694 5.813961 4.305727 3.428473 5.297972 1.094290 5.687187 3.913225 6.474833 2.180095 6.645672 3.442575 4.316483 5.165440 4.376744 2.326802 6.368161 6.608498 5.673053 3.704068 4.335797 5.568382 0.000000 3.093358 0.994926 2.706442 2.028749 4.184357 2.683111 2.657460 3.370128 5.188459 3.582363 4.914567 2.737076 6.529983 4.318578 6.315643 3.646897 7.017034 4.348107 2.865187 3.627280 2.449045 2.514227 4.079590 4.156813 2.989298 5.117125 4.134923 4.644181 2.782807 0.000000 5.059817 7.171281 4.710634 6.046246 3.451297 4.999881 6.565780 7.915648 2.173465 4.992351 3.914458 5.864755 1.095785 5.852841 3.435038 6.617114 2.180403 6.620339 6.201416 5.928107 6.859398 6.054829 7.903488 8.480084 8.606617 2.498688 4.659586 5.008842 6.179354 7.351163 0.000000 5.911426 5.867187 4.757038 5.345467 5.078195 3.451276 4.881397 6.192574 5.012527 2.173770 6.014572 3.916090 5.883595 1.095919 6.754231 3.436406 6.701831 2.180969 6.358300 4.720948 4.073675 6.272331 7.004200 6.221329 6.632031 4.641091 2.494496 6.441653 5.008776 5.226733 6.190101 0.000000 5.409150 6.426196 4.773193 5.013598 3.449477 5.903409 5.155517 5.792650 3.910406 5.978246 2.175362 7.191599 3.435095 7.292400 1.095917 8.320219 2.178026 8.371080 4.557992 4.341486 6.010158 6.071255 5.238856 6.285007 6.672738 5.005577 5.198236 2.475925 7.433269 7.009800 4.344733 7.608319 0.000000 4.834154 4.997496 4.749560 5.470670 5.874325 3.450796 6.002993 7.200685 5.866901 3.914986 7.203344 2.176977 7.162490 3.436897 8.295278 1.096039 8.284758 2.178862 6.422911 6.504681 5.318071 4.785638 8.003555 7.721258 7.037874 5.035550 5.010438 7.542725 2.506763 4.219514 7.433283 4.346113 9.297166 0.000000 5.982764 7.702634 5.483179 6.343951 3.948731 6.245028 6.641150 7.662799 3.442715 6.185593 3.445216 7.400836 2.183676 7.288877 2.181053 8.349539 1.095809 8.308080 6.162507 5.797555 7.234571 6.885206 7.344196 8.148495 8.514544 4.345826 5.495927 4.332138 7.695204 8.108679 2.517522 7.521960 2.513332 9.277918 0.000000 6.171445 6.115051 5.494407 6.161485 6.276251 3.948251 6.116008 7.370136 6.148020 3.444472 7.489626 3.446583 7.246820 2.183493 8.414688 2.181634 8.313972 1.095757 7.235230 6.344738 5.208363 6.326928 8.278477 7.571104 7.459329 5.415432 4.344626 7.894257 4.349733 5.266856 7.441118 2.516609 9.376870 2.514791 9.212347 0.000000 0.5197253 0.3545786 0.2708619 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= 212 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9662 LenP2D= 31894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.49D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.568333802645 -769.674198733905 -0.105864931259 -769.884040945763 -0.209842211858 -769.894062182823 -0.010021237060 -769.902641317901 -0.008579135078 -769.904030385773 -0.001389067872 -769.904060973562 -0.000030587789 -769.904065489893 -0.000004516331 -769.904300332492 -0.000234842600 -769.904300921080 -0.000000588588 -769.904300729802 0.000000191278 -769.904301074868 -0.000000345066 -769.904301079469 -0.000000004600 -769.904301079713 -0.000000000244 -769.904301079786 -0.000000000073 -769.904301079783 0.000000000003 -769.904301080 16 7.667815361066e+02 -4.439198556371e+03 1.579662253627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.71029632e-01 1.29657588e-01 5.34481771e-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 28 29 30 31 32 33 34 35 36 8 8 6 6 6 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 1 1 1 1 -0.004762519 -0.009490544 -0.025194894 0.006324799 0.028188719 -0.016016318 -0.009823120 -0.003066743 -0.002294516 -0.003771602 0.000107938 0.010881733 0.007877931 0.003185146 0.000627173 -0.005744024 0.002622825 0.000514646 -0.000521819 -0.000874857 0.006308878 0.003131992 0.006319953 0.000252179 0.001649141 -0.005668451 -0.009065072 -0.003090822 0.000194678 0.005353286 0.001619526 0.002749844 0.004009600 0.002243553 0.005084624 -0.008319968 -0.004248458 -0.005505796 -0.005159162 -0.000232881 -0.003726643 0.008982987 -0.003609410 0.003072818 0.009255982 0.006966370 -0.001569864 -0.005431400 -0.009564220 -0.003090017 0.004442238 0.008654395 -0.006516206 0.002307969 0.005254056 -0.007005255 0.003918549 0.000523914 0.000716248 -0.000987935 -0.002189576 -0.001249634 -0.001454807 0.001869136 -0.000084547 0.003518080 -0.006047039 0.001513285 0.002939313 0.004493737 0.000910208 0.004507045 0.000670628 0.001339256 -0.003210314 0.000696061 0.001087084 0.000357186 -0.002902276 0.000318906 0.001605317 0.002272738 0.003596337 0.002583883 -0.001540932 -0.000411674 -0.000622672 0.005332469 -0.003036072 -0.001078649 -0.002842045 -0.003034915 -0.002542430 0.000161378 -0.002286064 0.004401029 -0.001835595 0.001530074 0.004636865 0.003711152 -0.000980191 -0.003298784 -0.004679274 -0.001464997 0.001998995 0.003952635 -0.003475472 0.001273988 0.028188719 0.005794890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.919178919697 -769.919208213745 -0.000029294049 -769.919207878423 0.000000335323 -769.919208355992 -0.000000477569 -769.919208383648 -0.000000027656 -769.919208389150 -0.000000005502 -769.919208389352 -0.000000000202 -769.919208389399 -0.000000000047 -769.919208389380 0.000000000019 -769.919208389 9 7.659159770263e+02 -4.409083013745e+03 1.564967937157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.776034 -18.748587 -9.970060 -9.960561 -9.918792 -9.915840 -9.912220 -9.912059 -9.911771 -9.909886 -9.908503 -9.907159 -9.906658 -9.906331 -9.904691 -9.903290 -9.901296 -9.886813 -0.949792 -0.912452 -0.784961 -0.775149 -0.726453 -0.698987 -0.679543 -0.676907 -0.672433 -0.636220 -0.588923 -0.553706 -0.550342 -0.542772 -0.540453 -0.512461 -0.475984 -0.460499 -0.453272 -0.431260 -0.419973 -0.416636 -0.410951 -0.398841 -0.397106 -0.381912 -0.377400 -0.374347 -0.371244 -0.354915 -0.340135 -0.330787 -0.328544 -0.321601 -0.317649 -0.309825 -0.303180 -0.300977 -0.296538 -0.281063 -0.269821 -0.247968 -0.233171 -0.231158 -0.226831 -0.219651 -0.211541 -0.047498 -0.045284 -0.042796 -0.034097 0.035028 0.075535 0.078520 0.081253 0.088703 0.095902 0.099477 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0.77517 -0.29798 1.88938 0.46957 0.67997 -0.57346 2.43515 -0.15952 -1.23101 1.12032 -0.12867 0.43288 0.98808 -1.56120 -0.07799 0.10592 -0.09110 0.07357 0.05525 -0.01326 -0.03391 0.01047 -0.10107 -0.00110 -0.01279 -0.03557 0.06062 -0.01105 0.00707 -0.04394 -0.03550 0.01622 -0.00978 0.00639 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13238 0.85935 0.94505 0.93756 1.22524 1.21615 0.98518 0.44078 0.42415 0.28632 1.13237 0.85943 0.94444 0.92557 1.01600 1.22548 1.18922 0.24730 0.45834 0.45060 1.17446 0.81363 0.72962 0.64552 0.88873 0.89149 0.73181 0.08811 -0.02366 0.02954 1.17450 0.81391 0.73755 0.62793 0.81599 0.88980 0.81980 0.15118 0.11395 0.08897 1.17438 0.81386 0.75259 0.42283 0.86327 0.91152 0.81235 -0.05047 -0.23186 0.08716 1.17440 0.81382 0.74750 0.46487 0.84902 0.81863 0.91328 0.04033 0.05341 -0.20498 1.17427 0.81423 0.72336 0.62828 0.91876 0.88681 0.86571 0.20117 0.07695 0.10940 1.17424 0.81434 0.72310 0.69715 0.92092 0.86136 0.92313 0.22913 0.13330 0.22054 1.17438 0.81398 0.75419 0.55306 0.89757 0.91496 0.80184 0.08241 0.13284 0.21665 1.17438 0.81398 0.75264 0.54176 0.87358 0.82445 0.91828 0.12522 0.14318 0.18866 1.17437 0.81400 0.74997 0.56445 0.88583 0.92512 0.80783 0.08379 0.21249 0.20906 1.17439 0.81402 0.74971 0.55628 0.85659 0.82030 0.93605 0.11181 0.20183 0.21459 1.17441 0.81412 0.75415 0.53516 0.88347 0.92583 0.79802 0.03796 0.14894 0.17314 1.17441 0.81412 0.75416 0.53692 0.85817 0.82320 0.92484 0.07892 0.17231 0.11489 1.17441 0.81411 0.75356 0.53439 0.88694 0.91353 0.80656 0.10736 0.03344 0.22613 1.17442 0.81414 0.75445 0.53191 0.86521 0.81693 0.92091 0.14287 0.14609 0.06350 1.17442 0.81415 0.75551 0.53864 0.89738 0.90357 0.80068 0.16057 0.00906 0.19067 1.17442 0.81416 0.75493 0.54259 0.87098 0.82829 0.90296 0.16626 0.20232 -0.01377 0.51643 0.23935 0.51269 0.26336 0.51240 0.26311 0.47360 0.16364 0.51072 0.28169 0.51071 0.26956 0.50857 0.25529 0.51486 0.22910 0.51597 0.23038 0.51936 0.25020 0.51319 0.21617 0.48215 0.16389 0.51621 0.25707 0.51604 0.25506 0.51645 0.25894 0.51590 0.25544 0.51594 0.25498 0.51571 0.25388 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 34 35 36 O O C C C 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 H H H H -0.452159 -0.448756 0.030735 -0.233584 0.444374 0.329720 -0.398923 -0.697218 -0.341877 -0.356112 -0.426903 -0.435564 -0.245199 -0.251933 -0.250421 -0.230407 -0.244645 -0.243141 0.244228 0.223947 0.224493 0.362759 0.207584 0.219732 0.236144 0.256036 0.253652 0.230446 0.270646 0.353958 0.226721 0.228900 0.224610 0.228660 0.229085 0.230412 0.00000 5.98019981e-01 -1.95643642e-01 9.50285462e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5200 -0.4973 2.4154 2.8969 -98.0754 -104.6046 -107.8978 -3.1153 -6.8702 3.2518 5.4505 -1.0787 -4.3718 -3.1153 -6.8702 3.2518 -24.9704 -52.2429 15.1234 -17.1030 -35.9839 18.3025 12.5293 -14.8478 18.5791 -1.3511 -2947.0313 -2097.4212 -913.8234 27.9056 105.3935 12.2660 -86.4403 214.8720 -117.2008 -764.3195 -646.6266 -499.9540 -20.0502 96.3186 -8.5050 0 -769.9192084 3.368E-9 1.751E-5 4.0523174,-0.8019661,-3.2503513,-2.3161822,-5.1077984,2.4176586 C01 [X(C16H18O2)] 0.59802 -0.1956436 0.9502855 @ 0.000003165 -0.000021279 -0.000006157 -0.000020034 0.000034342 0.000046424 0.000016802 0.000021425 0.000032875 0.000035909 -0.000027701 -0.000027118 -0.000033814 0.000018932 0.000030636 0.000033779 -0.000027499 -0.000072281 0.000018682 0.000025598 0.000019391 0.000024362 -0.000034262 -0.000005912 0.000014006 0.000008806 -0.000018975 0.000018263 -0.000002350 0.000010417 -0.000000051 -0.000001817 -0.000024974 -0.000039883 0.000003481 0.000035708 -0.000004829 -0.000010262 -0.000004541 -0.000013239 0.000000034 0.000006125 0.000006980 -0.000014752 -0.000012531 0.000002515 -0.000007373 0.000020167 0.000013910 0.000011075 -0.000003416 -0.000004606 0.000008149 -0.000017859 -0.000005190 -0.000011901 -0.000008501 -0.000018818 -0.000010036 -0.000000685 -0.000007909 0.000005642 -0.000009999 0.000004939 -0.000007661 0.000024469 -0.000004050 0.000003086 -0.000003348 -0.000009192 -0.000011497 0.000009268 -0.000003812 0.000011489 0.000012954 -0.000010471 0.000004199 -0.000006503 -0.000002284 -0.000004136 -0.000003305 0.000023225 0.000017151 0.000006221 0.000003788 0.000021335 -0.000005804 -0.000020050 -0.000004377 0.000013511 -0.000005793 0.000003230 -0.000006548 -0.000006617 -0.000001142 -0.000002996 0.000001017 -0.000000902 -0.000000686 -0.000001273 0.000002486 -0.000002552 -0.000005351 0.000000895 -0.000017456 -0.000004076 -0.000002407 -0.000006018 224.1699999999999 AuxInfo=1/0/N:8,7,17,18,13,15,14,16,9,11,10,12,5,6,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s7;s7;s1;s8;s8;s8;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000233239 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:8,7,17,18,13,15,14,16,9,11,10,12,5,6,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s7;s7;s1;s8;s8;s8;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22058.inp" -scrdir="/scratch/" chk=000233239-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233239 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 16 16 12 12 12 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 1 1 1 1 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 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 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 1 1 1 1 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 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| 0.000233 0.000058 0.032982 0.010130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.885317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.2798797650 216 504 216 65 65 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 36 36 36 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 0 0 0 224.1699999999999 AuxInfo=1/0/N:8,7,17,18,13,15,14,16,9,11,10,12,5,6,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s7;s7;s1;s8;s8;s8;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.693569 0.000000 1.484773 2.468983 0.000000 2.433635 1.488122 1.578514 0.000000 2.399850 3.852858 1.537229 2.614988 0.000000 2.485030 3.004029 1.547178 2.551865 2.564757 0.000000 3.872190 2.493442 2.666617 1.538908 3.318728 3.119616 0.000000 4.975248 3.054597 4.007095 2.553342 4.625575 4.587678 1.543514 0.000000 3.067217 5.002709 2.538130 3.916378 1.419048 2.989133 4.570512 5.964607 0.000000 3.800527 4.010129 2.584582 3.330677 3.050722 1.420452 3.252851 4.752206 3.279564 0.000000 3.378204 4.395259 2.600719 2.987811 1.417159 3.802976 3.412912 4.391591 2.434944 4.105791 0.000000 2.815561 3.281676 2.573717 3.440768 3.765160 1.417604 4.174025 5.490966 3.993376 2.438776 5.064099 0.000000 4.313436 6.277494 3.849596 5.075985 2.463178 4.358414 5.587333 6.886828 1.410260 4.425608 2.818741 5.377466 0.000000 4.932515 4.969548 3.884613 4.561596 4.416971 2.462716 4.352110 5.739518 4.421322 1.411263 5.496338 2.820251 5.481098 0.000000 4.544410 5.806481 3.892412 4.399110 2.461579 4.952691 4.684224 5.576099 2.814519 5.066211 1.413575 6.216421 2.439459 6.377967 0.000000 4.222846 4.402761 3.879815 4.644011 4.941046 2.462592 5.078652 6.365283 4.977914 2.819042 6.248373 1.415084 6.279204 2.441125 7.329089 0.000000 4.932336 6.622726 4.387602 5.277451 2.852924 5.184264 5.639430 6.726466 2.448142 5.206076 2.451328 6.354336 1.414305 6.377746 1.412262 7.349473 0.000000 5.109336 5.136885 4.398729 5.109290 5.211726 2.852495 5.156871 6.476797 5.164218 2.450814 6.435616 2.452311 6.332298 1.415111 7.405634 1.412646 7.367603 0.000000 2.624186 2.030829 2.180610 1.104655 2.801742 3.491096 2.185210 2.709798 4.183038 4.303730 2.750280 4.354752 5.172488 5.599099 4.101557 5.640294 5.147067 6.170289 0.000000 4.197424 3.440637 2.840755 2.173071 2.954078 3.339784 1.106482 2.184079 4.125764 3.172238 2.815765 4.613789 4.941893 4.351076 3.909020 5.493261 4.856751 5.389744 2.618595 0.000000 4.225208 2.711493 2.976678 2.171844 3.815727 2.848161 1.107716 2.187608 4.871558 2.741215 4.200079 3.751147 5.977836 3.574791 5.441090 4.397359 6.223882 4.326355 3.087253 1.770701 0.000000 1.000806 2.036074 1.996556 2.322625 3.205253 2.843849 3.821438 4.718229 4.025086 4.211807 4.032034 2.914789 5.285473 5.257037 5.295239 4.290034 5.828465 5.295022 2.501688 4.388618 4.142751 0.000000 5.126190 3.527058 4.285956 2.857529 4.661232 5.166579 2.199443 1.106366 6.051566 5.420941 4.123853 6.147023 6.830009 6.542731 5.195111 7.157100 6.471682 7.333887 2.572999 2.522072 3.111093 4.918188 0.000000 5.947450 4.018363 4.848292 3.515377 5.361535 5.223884 2.197703 1.104847 6.626928 5.114329 5.078905 6.155218 7.476338 5.945921 6.140607 6.862139 7.268888 6.771211 3.764894 2.557124 2.503875 5.735127 1.786551 0.000000 5.055142 2.695649 4.317117 2.774418 5.211124 4.831294 2.192153 1.104161 6.552928 5.190459 5.136509 5.481561 7.593037 6.078948 6.408304 6.329181 7.536443 6.598423 2.943464 3.103708 2.579410 4.586397 1.784458 1.791243 0.000000 3.047821 5.093256 2.709935 4.251786 2.174062 2.679585 4.981684 6.454778 1.095232 3.049168 3.427130 3.379300 2.173458 3.961224 3.909702 4.224449 3.438943 4.479121 4.695164 4.694898 5.079457 3.981321 6.685617 7.120478 6.928676 0.000000 4.179042 4.387964 2.786489 3.382342 2.779980 2.180889 3.017499 4.486197 3.086257 1.095756 3.543316 3.433801 4.006176 2.171897 4.363507 3.914578 4.565809 3.439838 4.218086 2.578284 2.710405 4.675824 5.041898 4.748400 5.137153 3.189584 0.000000 3.611098 4.004989 2.843642 2.616410 2.190204 4.154500 2.922798 3.583003 3.438213 4.515433 1.094904 5.385177 3.913158 5.913131 2.160392 6.604354 3.430503 6.832840 2.119660 2.444446 3.897539 4.021684 3.145296 4.315008 4.331201 4.346849 3.966983 0.000000 2.408361 3.152163 2.761136 3.582157 4.032864 2.171197 4.625694 5.813961 4.305727 3.428472 5.297972 1.094290 5.687186 3.913224 6.474834 2.180096 6.645671 3.442575 4.316483 5.165440 4.376744 2.326802 6.368161 6.608498 5.673054 3.704068 4.335797 5.568381 0.000000 3.093358 0.994926 2.706443 2.028749 4.184358 2.683111 2.657461 3.370128 5.188460 3.582364 4.914567 2.737076 6.529984 4.318578 6.315644 3.646897 7.017034 4.348107 2.865187 3.627281 2.449045 2.514227 4.079590 4.156813 2.989299 5.117125 4.134924 4.644182 2.782807 0.000000 5.059817 7.171282 4.710634 6.046247 3.451297 4.999882 6.565781 7.915648 2.173465 4.992351 3.914458 5.864755 1.095785 5.852841 3.435038 6.617114 2.180403 6.620339 6.201416 5.928108 6.859398 6.054828 7.903487 8.480085 8.606617 2.498689 4.659586 5.008842 6.179355 7.351164 0.000000 5.911426 5.867187 4.757038 5.345467 5.078194 3.451276 4.881397 6.192573 5.012527 2.173770 6.014571 3.916090 5.883595 1.095919 6.754231 3.436406 6.701830 2.180969 6.358300 4.720948 4.073675 6.272330 7.004199 6.221329 6.632031 4.641091 2.494495 6.441653 5.008776 5.226733 6.190101 0.000000 5.409151 6.426196 4.773192 5.013598 3.449477 5.903409 5.155517 5.792650 3.910406 5.978246 2.175362 7.191598 3.435095 7.292400 1.095916 8.320219 2.178025 8.371080 4.557991 4.341486 6.010157 6.071255 5.238855 6.285007 6.672737 5.005577 5.198236 2.475925 7.433268 7.009800 4.344733 7.608318 0.000000 4.834154 4.997497 4.749561 5.470671 5.874325 3.450796 6.002994 7.200685 5.866902 3.914986 7.203344 2.176978 7.162491 3.436897 8.295279 1.096039 8.284758 2.178862 6.422912 6.504682 5.318072 4.785638 8.003556 7.721258 7.037875 5.035550 5.010438 7.542725 2.506763 4.219514 7.433283 4.346113 9.297166 0.000000 5.982764 7.702634 5.483179 6.343951 3.948731 6.245029 6.641150 7.662799 3.442715 6.185593 3.445216 7.400835 2.183676 7.288877 2.181052 8.349539 1.095809 8.308079 6.162507 5.797555 7.234571 6.885206 7.344195 8.148495 8.514543 4.345826 5.495927 4.332138 7.695203 8.108680 2.517522 7.521959 2.513332 9.277918 0.000000 6.171444 6.115051 5.494407 6.161485 6.276251 3.948250 6.116008 7.370136 6.148020 3.444472 7.489625 3.446583 7.246819 2.183493 8.414688 2.181634 8.313972 1.095757 7.235231 6.344738 5.208363 6.326928 8.278477 7.571104 7.459330 5.415432 4.344626 7.894256 4.349732 5.266856 7.441118 2.516609 9.376870 2.514791 9.212346 0.000000 C16H18O2 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 0 0 0 224.1699999999999 AuxInfo=1/0/N:8,7,17,18,13,15,14,16,9,11,10,12,5,6,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36OOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s4;s7;s7;s1;s8;s8;s8;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5197253 0.3545786 0.2708619 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= 10440 NPrTT= 53082 LenC2= 9662 LenP2D= 31894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.49D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.605557107770 -769.695823960491 -0.090266852721 -769.891734314268 -0.195910353777 -769.907872481988 -0.016138167719 -769.917252605069 -0.009380123081 -769.919071639942 -0.001819034873 -769.919115310164 -0.000043670223 -769.919120282723 -0.000004972559 -769.919179242257 -0.000058959534 -769.919179436525 -0.000000194269 -769.919179488739 -0.000000052213 -769.919179650479 -0.000000161740 -769.919179656372 -0.000000005894 -769.919179656785 -0.000000000413 -769.919179656871 -0.000000000085 -769.919179656886 -0.000000000015 -769.919179657 16 7.659160430062e+02 -4.409083061655e+03 1.564967959226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754374. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 3.34D+02 7.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 5.77D+01 1.20D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 2.25D-01 5.06D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 4.91D-05 6.69D-04. 69 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 1.82D-08 1.37D-05. 3 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 1.37D-12 6.89D-08. 3 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 8.53D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.289 13.804 167.334 -13.726 4.273 137.525 362.308 37.160 296.504 -43.121 17.635 271.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2937.600S 2017-12-19T22:21:24.000+01:00 -18.77604 -18.74858 -9.97006 -9.96056 -9.91877 -9.91585 -9.91221 -9.91205 -9.91177 -9.90987 -9.90849 -9.90717 -9.90666 -9.90633 -9.90470 -9.90330 -9.90131 -9.88682 -0.94980 -0.91245 -0.78495 -0.77515 -0.72646 -0.69899 -0.67954 -0.67690 -0.67244 -0.63622 -0.58892 -0.55371 -0.55034 -0.54277 -0.54045 -0.51246 -0.47598 -0.46050 -0.45327 -0.43126 -0.41997 -0.41663 -0.41095 -0.39884 -0.39710 -0.38191 -0.37740 -0.37435 -0.37125 -0.35492 -0.34014 -0.33079 -0.32855 -0.32161 -0.31765 -0.30983 -0.30318 -0.30098 -0.29654 -0.28106 -0.26982 -0.24797 -0.23316 -0.23115 -0.22683 -0.21965 -0.21153 -0.04749 -0.04527 -0.04281 -0.03410 0.03502 0.07553 0.07851 0.08125 0.08871 0.09591 0.09947 0.10973 0.11678 0.12499 0.13024 0.13251 0.13447 0.13656 0.14287 0.15296 0.15672 0.15830 0.16987 0.17408 0.17451 0.18490 0.19549 0.19803 0.21092 0.22082 0.22470 0.22714 0.22921 0.24323 0.25376 0.25824 0.26788 0.27499 0.27849 0.28035 0.28840 0.29461 0.29922 0.31490 0.32112 0.33210 0.33733 0.34498 0.34956 0.35370 0.35589 0.36252 0.36675 0.37341 0.37716 0.38564 0.39080 0.39979 0.40420 0.40552 0.41635 0.42146 0.42762 0.43423 0.43909 0.44858 0.45324 0.47222 0.48186 0.48344 0.49035 0.50736 0.51941 0.52534 0.55494 0.56557 0.57423 0.58404 0.59450 0.60741 0.61405 0.62121 0.63134 0.64860 0.65161 0.65655 0.66823 0.69501 0.71419 0.71873 0.73650 0.75610 0.81713 0.84040 0.85025 0.86517 0.87583 0.88311 0.90529 0.90894 0.93253 0.94094 0.94839 0.95845 0.97186 0.97847 1.01881 1.02171 1.03952 1.04619 1.04942 1.07881 1.08575 1.09706 1.11061 1.11813 1.12459 1.15451 1.17646 1.18506 1.19122 1.22309 1.25126 1.28472 1.31755 1.33681 1.37969 1.39888 1.46074 1.51685 1.52411 1.71447 1.83534 22.29230 22.39106 22.50886 22.55272 22.55793 22.56099 22.58350 22.61580 22.64622 22.66312 22.67429 22.68360 22.69337 22.73957 22.78120 22.78714 41.51401 41.59157 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 34 35 36 O O C C C 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 H H H H -0.452198 -0.448730 0.030479 -0.233502 0.444327 0.330114 -0.398947 -0.697303 -0.341827 -0.356244 -0.426891 -0.435462 -0.245119 -0.252010 -0.250353 -0.230457 -0.244671 -0.243156 0.244251 0.223979 0.224478 0.362769 0.207620 0.219756 0.236141 0.255997 0.253631 0.230463 0.270529 0.353951 0.226707 0.228898 0.224592 0.228666 0.229107 0.230416 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 O O C C C C C C C C C C C C C C C C -0.089429 -0.094779 0.030479 0.010749 0.444327 0.330114 0.049510 -0.033786 -0.085831 -0.102613 -0.196428 -0.164934 -0.018411 -0.023112 -0.025761 -0.001791 -0.015564 -0.012740 0.00000 -3.94083666e-01 3.73796399e-03 -1.06930465e+00 2.08288558e+02 1.38038952e+01 1.67333550e+02 -1.37260478e+01 4.27274411e+00 1.37525400e+02 -9.5689 -0.9255 -0.0007 0.0005 0.0008 9.2146 22.2582 48.8375 66.2027 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9912 48.7305 66.1769 74.5592 96.0829 108.7761 156.3324 189.5426 220.0246 225.5357 256.6395 283.4147 294.2698 305.9587 329.4687 362.3844 392.1598 401.0754 407.5014 433.6220 466.3102 507.6022 571.8152 597.9121 612.9557 617.6919 628.9911 650.2467 699.8637 703.4157 712.7647 767.9105 771.8720 782.2924 851.0582 862.5874 865.2469 900.8723 920.4510 928.1529 949.5406 963.1904 976.6717 984.4910 989.8853 991.7284 995.1198 998.4632 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