Gaussian 09 GINC-KIMIK2032 CBGUSER 000284609 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:23,20,21,22,18,19,16,17,14,15,11,7,13,12,8,6,5,4,10,9,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:37OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s2s4;s1s3s5;s6s8;s6;s8;s12;s12;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s4;s5;s7;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8665.inp" -scrdir="/scratch/" chk=000284609.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 000284609 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 16 16 16 12 12 12 12 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 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 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 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 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 R38 R39 R40 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 9 10 9 10 5 6 9 24 7 10 25 11 12 8 26 11 13 27 14 15 16 17 18 28 19 29 21 30 22 31 20 32 20 33 34 23 35 23 36 37 1.418 1.4118 1.1912 1.1914 1.5494 1.507 1.531 1.125 1.4984 1.5319 1.1213 1.3448 1.4819 1.3458 1.0918 1.4655 1.4811 1.093 1.4014 1.4046 1.4036 1.4033 1.3981 1.093 1.3966 1.0885 1.3971 1.0887 1.3976 1.0895 1.398 1.0896 1.3993 1.0889 1.0888 1.399 1.0891 1.3985 1.0894 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 9 5 5 5 6 6 9 4 4 4 7 7 10 4 4 11 5 5 8 7 7 11 1 1 2 1 1 3 6 6 8 6 6 14 8 8 16 12 12 18 12 12 19 13 13 21 13 13 22 14 14 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 6 9 24 9 24 24 7 10 25 10 25 25 11 12 12 8 26 26 11 13 13 2 4 4 3 5 5 8 27 27 14 15 15 16 17 17 18 28 28 19 29 29 21 30 30 22 31 31 20 32 32 20 33 33 19 34 34 23 35 35 23 36 36 22 37 37 111.608 115.103 104.5137 109.4631 112.1623 108.1014 107.2057 115.655 104.616 110.3527 108.3276 108.5192 109.1648 122.0425 116.3062 121.5967 122.5699 115.1419 122.2846 120.8688 121.6738 117.4442 117.9291 108.762 133.2753 119.086 108.9627 131.9512 121.6378 121.3987 116.9563 121.119 118.9205 119.957 120.1441 119.9212 119.9347 119.8365 120.1746 119.9843 119.8975 120.0292 120.0732 119.8692 120.0443 120.0854 119.8708 120.0398 120.0885 120.2286 119.6858 120.0854 120.1283 119.9059 119.9658 119.952 120.0424 120.0056 120.1881 119.8615 119.9505 120.1833 119.8083 120.0084 119.9535 120.0155 120.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 10 10 9 9 6 6 6 9 9 9 24 24 24 5 5 9 9 24 24 5 5 6 6 24 24 4 4 10 10 25 25 4 4 7 7 25 25 4 4 12 12 4 4 11 11 5 5 26 26 7 7 13 13 7 7 11 11 6 6 15 15 6 6 14 14 8 8 17 17 8 8 16 16 12 12 28 28 12 12 29 29 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 35 35 17 17 36 36 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 2 4 3 5 7 10 25 7 10 25 7 10 25 11 12 11 12 11 12 1 2 1 2 1 2 8 26 8 26 8 26 1 3 1 3 1 3 8 27 8 27 14 15 14 15 11 13 11 13 6 27 6 27 16 17 16 17 18 28 18 28 19 29 19 29 21 30 21 30 22 31 22 31 20 32 20 32 20 33 20 33 23 35 23 35 23 36 23 36 19 34 19 34 18 34 18 34 22 37 22 37 21 37 21 37 175.8924 -5.9393 177.8086 -2.2332 -16.4979 -135.5601 107.1435 106.9783 -12.0839 -129.3803 -138.4673 102.4705 -14.8259 13.2775 -164.0738 -106.0407 76.608 135.9785 -41.3729 11.3432 -170.8798 136.6979 -45.5252 -104.7907 72.9863 9.8169 -170.8623 126.8173 -53.8618 -114.7795 64.5414 9.2028 -170.8462 -114.6958 65.2552 127.3119 -52.7371 -2.0005 179.0062 175.2118 -3.7815 -79.6334 101.0498 103.0025 -76.3143 1.7028 -179.6536 -177.57 1.0736 -6.2126 172.8234 175.0882 -5.8758 -118.7516 61.2535 59.9365 -120.0584 -179.3535 1.4232 -0.0438 -179.2671 179.4647 -0.4019 0.1399 -179.7268 179.8771 0.2702 -0.128 -179.7349 179.912 0.2572 -0.0829 -179.7377 -0.0341 -179.8901 179.1907 -0.6653 -0.1583 179.9292 179.7082 -0.2043 0.2295 -179.7859 179.8362 -0.1792 0.1933 -179.8284 179.8479 -0.1738 0.0159 -179.9553 179.8713 -0.0998 0.0807 -179.9481 179.9931 -0.0357 -0.1198 179.8732 179.8956 -0.1114 -0.0925 179.9146 179.9293 -0.0637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 12005 LenP2D= 38588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.31D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00625 0.00758 0.00907 0.01114 0.01552 0.01725 0.01750 0.01770 0.01886 0.01916 0.02011 0.02063 0.02075 0.02089 0.02096 0.02099 0.02107 0.02107 0.02111 0.02112 0.02113 0.02115 0.02117 0.02119 0.02154 0.02260 0.02300 0.02425 0.03110 0.04054 0.04512 0.05364 0.05644 0.06456 0.07622 0.09766 0.15241 0.15921 0.15956 0.15984 0.15996 0.15998 0.16000 0.16001 0.16014 0.16043 0.16054 0.16094 0.17502 0.19919 0.21713 0.21997 0.22000 0.22008 0.22310 0.23053 0.23497 0.23761 0.24530 0.24910 0.25109 0.25525 0.26696 0.27927 0.28218 0.29442 0.30357 0.31235 0.31510 0.31727 0.33760 0.34373 0.34582 0.34770 0.34826 0.34862 0.34888 0.34921 0.34946 0.34951 0.34955 0.34973 0.35103 0.35315 0.36100 0.36379 0.40869 0.41375 0.41661 0.41731 0.42052 0.42340 0.45308 0.45420 0.45463 0.45753 0.45839 0.45905 0.46063 0.47516 0.53310 0.55028 0.93022 1.09106 RFO step: Lambda=-1.70450583D-07. 1 2 0.00075528 0.00000042 0.00000023 0.00000015 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 R38 R39 R40 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 A63 A64 A65 A66 A67 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.73366 2.72368 2.32428 2.32716 2.93436 2.88456 2.92989 2.09574 2.87353 2.90761 2.09152 2.59743 2.80328 2.59694 2.06987 2.78019 2.82290 2.06903 2.69210 2.69616 2.68730 2.68803 2.66592 2.06796 2.66183 2.07040 2.66714 2.07077 2.66533 2.07088 2.67080 2.07008 2.67466 2.07053 2.06999 2.67176 2.07039 2.67283 2.07025 2.07010 1.91624 2.01701 1.80338 1.90146 1.98797 1.91106 1.83129 1.97944 1.81413 1.97877 1.87835 1.91923 1.88607 2.05449 2.08157 2.14712 2.12884 2.03382 2.11856 2.08840 2.10801 2.08516 2.11042 1.89018 2.28148 2.12612 1.89888 2.25738 2.15571 2.07756 2.04980 2.12179 2.10382 2.05741 2.11808 2.10080 2.06429 2.11120 2.09530 2.07527 2.11378 2.08780 2.08102 2.10886 2.09530 2.07850 2.11053 2.08370 2.08845 2.10179 2.08625 2.09507 2.09922 2.08922 2.09461 2.08288 2.10073 2.09956 2.09956 2.08910 2.09451 2.09829 2.08927 2.09554 2.08478 2.09886 2.09953 3.02366 -0.16330 3.06700 -0.11393 -0.56187 -2.59653 1.64308 1.62140 -0.41325 -2.45683 -2.72148 1.52705 -0.51652 0.48086 -2.66290 -1.60374 1.53568 2.63543 -0.50834 0.36502 -2.82793 2.56696 -0.62598 -1.62653 1.46370 0.29845 -2.90975 2.29503 -0.91317 -1.93764 1.13734 0.33852 -2.84629 -1.76564 1.33272 2.44562 -0.73919 -0.10398 3.02126 3.03987 -0.11808 -0.44962 2.67207 2.68968 -0.47181 0.07346 -3.12927 -2.99832 0.08213 -0.18908 2.96863 3.01285 -0.11263 -2.48803 0.64734 0.59254 -2.55528 3.13237 -0.06699 0.01017 3.09399 -3.13731 -0.03273 -0.01490 3.08968 3.12380 0.01723 -0.01169 -3.11827 -3.12462 0.05132 0.01094 -3.09631 -0.00139 3.12712 -3.08587 0.04265 0.01085 3.13448 -3.09387 0.02975 0.00600 -3.13073 3.11291 -0.02382 -0.00448 -3.13186 3.10268 -0.02470 -0.00303 -3.13972 -3.13147 0.01502 -0.00166 3.13504 -3.12523 0.01146 0.00074 3.13588 3.13746 -0.01059 -0.00150 -3.13663 3.12583 -0.00931 0.00007 -0.00005 0.00006 0.00007 0.00004 0.00002 0.00007 -0.00006 -0.00001 0.00006 -0.00003 0.00002 0.00000 0.00001 0.00003 0.00006 -0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 0.00003 0.00002 0.00003 0.00004 0.00000 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00005 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00005 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00002 0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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-0.00012 -0.00010 0.00001 -0.00001 -0.00008 -0.00010 0.00001 -0.00001 -0.00008 -0.00010 0.00006 0.00008 -0.00007 -0.00005 0.00016 -0.00008 0.00005 0.00005 0.00012 0.00000 0.00017 -0.00015 -0.00004 0.00013 -0.00009 0.00005 -0.00005 0.00003 0.00007 0.00013 -0.00014 0.00007 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00010 0.00005 0.00006 0.00001 0.00006 0.00007 0.00001 0.00004 0.00002 0.00005 0.00004 0.00003 0.00005 0.00003 0.00002 -0.00005 -0.00030 -0.00006 0.00015 0.00032 -0.00003 -0.00007 0.00010 -0.00008 -0.00010 -0.00005 0.00004 0.00008 0.00007 0.00002 -0.00009 0.00000 -0.00002 0.00002 -0.00017 0.00004 0.00013 0.00008 0.00004 -0.00011 0.00008 0.00004 -0.00012 0.00005 -0.00022 0.00017 -0.00012 0.00019 -0.00006 0.00015 -0.00012 -0.00002 0.00006 0.00003 -0.00009 0.00005 -0.00006 -0.00001 0.00002 0.00012 -0.00015 0.00004 0.00000 -0.00003 -0.00003 0.00006 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00012 0.00011 0.00000 -0.00005 0.00004 -0.00005 0.00006 -0.00002 0.00021 0.00056 -0.00065 -0.00073 -0.00046 -0.00040 -0.00040 -0.00028 -0.00023 -0.00022 -0.00032 -0.00027 -0.00027 0.00028 0.00081 0.00033 0.00086 0.00024 0.00077 -0.00017 0.00022 -0.00039 0.00001 -0.00029 0.00011 0.00037 0.00032 0.00030 0.00025 0.00039 0.00034 0.00060 0.00052 0.00054 0.00047 0.00048 0.00040 -0.00001 -0.00017 -0.00056 -0.00071 0.00075 0.00080 0.00130 0.00135 -0.00002 0.00002 0.00003 0.00007 -0.00017 -0.00002 -0.00021 -0.00006 -0.00022 -0.00033 -0.00019 -0.00030 0.00009 -0.00006 0.00004 -0.00011 -0.00021 -0.00052 -0.00016 -0.00047 -0.00012 0.00014 -0.00001 0.00025 0.00012 0.00007 0.00001 -0.00004 0.00012 0.00030 0.00026 0.00045 0.00012 0.00032 0.00044 0.00063 0.00004 0.00016 -0.00021 -0.00009 -0.00004 0.00017 0.00001 0.00022 -0.00015 -0.00009 -0.00034 -0.00028 0.00003 -0.00002 -0.00016 -0.00022 -0.00007 -0.00010 -0.00019 -0.00022 0.00007 0.00010 -0.00015 -0.00011 2.73382 2.72360 2.32433 2.32721 2.93448 2.88456 2.93006 2.09559 2.87349 2.90775 2.09143 2.59748 2.80323 2.59697 2.06994 2.78032 2.82276 2.06910 2.69213 2.69617 2.68726 2.68803 2.66592 2.06799 2.66182 2.07050 2.66719 2.07083 2.66534 2.07094 2.67088 2.07009 2.67470 2.07055 2.07004 2.67180 2.07042 2.67288 2.07028 2.07012 1.91619 2.01671 1.80332 1.90162 1.98829 1.91103 1.83122 1.97954 1.81406 1.97867 1.87830 1.91927 1.88615 2.05456 2.08159 2.14704 2.12884 2.03380 2.11857 2.08824 2.10805 2.08530 2.11050 1.89022 2.28137 2.12621 1.89892 2.25725 2.15576 2.07734 2.04997 2.12167 2.10401 2.05735 2.11823 2.10068 2.06426 2.11127 2.09532 2.07517 2.11383 2.08774 2.08102 2.10888 2.09542 2.07835 2.11056 2.08369 2.08842 2.10176 2.08631 2.09504 2.09921 2.08926 2.09458 2.08287 2.10073 2.09957 2.09957 2.08899 2.09462 2.09829 2.08922 2.09558 2.08474 2.09892 2.09951 3.02387 -0.16274 3.06635 -0.11466 -0.56233 -2.59693 1.64268 1.62113 -0.41348 -2.45705 -2.72180 1.52678 -0.51679 0.48114 -2.66210 -1.60341 1.53654 2.63567 -0.50757 0.36484 -2.82771 2.56658 -0.62598 -1.62682 1.46381 0.29882 -2.90943 2.29533 -0.91292 -1.93725 1.13768 0.33912 -2.84577 -1.76510 1.33319 2.44610 -0.73879 -0.10399 3.02109 3.03931 -0.11879 -0.44887 2.67287 2.69099 -0.47046 0.07343 -3.12926 -2.99829 0.08220 -0.18925 2.96861 3.01264 -0.11269 -2.48825 0.64701 0.59235 -2.55558 3.13246 -0.06705 0.01021 3.09388 -3.13751 -0.03325 -0.01506 3.08921 3.12369 0.01737 -0.01170 -3.11802 -3.12450 0.05138 0.01095 -3.09635 -0.00128 3.12743 -3.08561 0.04309 0.01097 3.13479 -3.09343 0.03039 0.00604 -3.13057 3.11270 -0.02391 -0.00452 -3.13169 3.10269 -0.02448 -0.00318 -3.13981 -3.13181 0.01474 -0.00162 3.13501 -3.12539 0.01125 0.00068 3.13578 3.13727 -0.01082 -0.00143 -3.13653 3.12568 -0.00942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000020 0.004494 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.393838e-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 R38 R39 R40 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 9 10 9 10 5 6 9 24 7 10 25 11 12 8 26 11 13 27 14 15 16 17 18 28 19 29 21 30 22 31 20 32 20 33 34 23 35 23 36 37 1.4466 1.4413 1.23 1.2315 1.5528 1.5264 1.5504 1.109 1.5206 1.5386 1.1068 1.3745 1.4834 1.3742 1.0953 1.4712 1.4938 1.0949 1.4246 1.4267 1.4221 1.4224 1.4107 1.0943 1.4086 1.0956 1.4114 1.0958 1.4104 1.0959 1.4133 1.0954 1.4154 1.0957 1.0954 1.4138 1.0956 1.4144 1.0955 1.0954 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A63 A64 A65 A66 A67 9 5 5 5 6 6 9 4 4 4 7 7 10 4 4 11 5 5 8 7 7 11 1 1 2 1 1 3 6 6 8 6 6 14 8 8 16 12 12 18 12 12 19 13 13 21 13 13 22 14 14 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 6 9 24 9 24 24 7 10 25 10 25 25 11 12 12 8 26 26 11 13 13 2 4 4 3 5 5 8 27 27 14 15 15 16 17 17 18 28 28 19 29 29 21 30 30 22 31 31 20 32 32 20 33 33 19 34 34 23 35 35 23 36 36 22 37 37 109.7925 115.5662 103.3262 108.9458 113.902 109.4957 104.9252 113.4136 103.9423 113.3754 107.6213 109.964 108.064 117.7134 119.2653 123.0212 121.9735 116.5291 121.3843 119.6568 120.7803 119.4711 120.9184 108.2992 130.719 121.8179 108.7978 129.3382 123.5133 119.0354 117.4451 121.5697 120.54 117.8809 121.357 120.3671 118.275 120.9631 120.0518 118.904 121.1106 119.6221 119.2338 120.8289 120.0518 119.0894 120.9244 119.387 119.6596 120.4239 119.5331 120.0387 120.2763 119.7036 120.0121 119.3404 120.3628 120.2962 120.296 119.6968 120.0066 120.2231 119.7066 120.0653 119.4493 120.2557 120.294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 10 10 9 9 6 6 6 9 9 9 24 24 24 5 5 9 9 24 24 5 5 6 6 24 24 4 4 10 10 25 25 4 4 7 7 25 25 4 4 12 12 4 4 11 11 5 5 26 26 7 7 13 13 7 7 11 11 6 6 15 15 6 6 14 14 8 8 17 17 8 8 16 16 12 12 28 28 12 12 29 29 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 35 35 17 17 36 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 2 4 3 5 7 10 25 7 10 25 7 10 25 11 12 11 12 11 12 1 2 1 2 1 2 8 26 8 26 8 26 1 3 1 3 1 3 8 27 8 27 14 15 14 15 11 13 11 13 6 27 6 27 16 17 16 17 18 28 18 28 19 29 19 29 21 30 21 30 22 31 22 31 20 32 20 32 20 33 20 33 23 35 23 35 23 36 23 36 19 34 19 34 18 34 18 34 22 37 22 37 21 37 21 173.243 -9.3563 175.7264 -6.5277 -32.193 -148.7701 94.1415 92.8996 -23.6775 -140.7659 -155.9291 87.4937 -29.5946 27.5513 -152.5731 -91.8877 87.9878 150.9988 -29.1256 20.9139 -162.0286 147.0762 -35.8663 -93.1935 83.8641 17.1001 -166.7163 131.4954 -52.321 -111.0188 65.1648 19.396 -163.0807 -101.164 76.3594 140.1239 -42.3527 -5.9577 173.1052 174.1719 -6.7652 -25.7611 153.0985 154.1074 -27.0329 4.2088 -179.2942 -171.7911 4.7059 -10.8334 170.0898 172.6234 -6.4534 -142.5535 37.09 33.95 -146.4065 179.4714 -3.8385 0.5826 177.2727 -179.7545 -1.875 -0.8537 177.0258 178.9808 0.987 -0.6699 -178.6637 -179.0273 2.9404 0.627 -177.4053 -0.0797 179.1709 -176.8071 2.4435 0.6217 179.5924 -177.2659 1.7048 0.3439 -179.3775 178.3567 -1.3647 -0.2568 -179.4422 177.7702 -1.4152 -0.1734 -179.8924 -179.4202 0.8608 -0.0949 179.6243 -179.0624 0.6568 0.0425 179.6726 179.763 -0.6068 -0.0857 -179.7157 179.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:23,20,21,22,18,19,16,17,14,15,11,7,13,12,8,6,5,4,10,9,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:37OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s2s4;s1s3s5;s6s8;s6;s8;s12;s12;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s4;s5;s7;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238710 0.000000 2.246811 4.457351 0.000000 2.398099 2.502609 3.612650 0.000000 2.397008 3.613290 2.491297 1.549440 0.000000 3.606713 3.083356 4.833918 1.506984 2.579337 0.000000 3.384362 4.518714 3.096921 2.580012 1.498433 2.864174 0.000000 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1.17436 0.81380 0.74925 0.58235 0.91433 0.93881 0.77702 0.08120 0.24133 0.24632 1.17431 0.81380 0.75111 0.44881 0.87381 0.83714 0.91436 -0.01857 0.08725 -0.14326 1.17432 0.81382 0.75406 0.44273 0.88573 0.87297 0.86224 -0.05700 -0.01313 -0.03655 1.17437 0.81394 0.75552 0.54478 0.86989 0.83420 0.92040 0.09294 0.15999 0.18511 1.17437 0.81396 0.75254 0.53700 0.88786 0.82513 0.91369 0.14652 0.16488 0.19720 1.17435 0.81398 0.75165 0.54180 0.90525 0.86125 0.86409 0.13221 0.14177 0.22105 1.17437 0.81397 0.75334 0.54425 0.89024 0.87745 0.85837 0.09377 0.22529 0.18025 1.17438 0.81410 0.75589 0.51559 0.88107 0.82089 0.91964 0.12834 0.12784 0.10868 1.17438 0.81412 0.75553 0.50959 0.87392 0.82966 0.91841 0.05705 0.19106 0.10624 1.17439 0.81413 0.75575 0.52575 0.88931 0.82998 0.90022 0.16650 0.18826 -0.00448 1.17439 0.81411 0.75576 0.51281 0.89102 0.87323 0.85633 0.02928 0.19495 0.12823 1.17439 0.81411 0.75616 0.51217 0.89715 0.86150 0.86153 0.09987 0.07426 0.17362 1.17439 0.81414 0.75593 0.52260 0.90729 0.86472 0.84791 0.15924 0.11060 0.08330 0.49969 0.19200 0.50238 0.21959 0.51323 0.20322 0.51353 0.20826 0.51223 0.22157 0.51921 0.23312 0.51916 0.23315 0.51743 0.22940 0.51852 0.24494 0.51922 0.24885 0.51903 0.24673 0.51898 0.24823 0.51860 0.24706 0.51882 0.24537 -0.7987 -4.1290 3.1653 5.2636 -121.8460 -146.6127 -127.9297 -0.1043 7.9030 4.0655 10.2835 -14.4832 4.1998 -0.1043 7.9030 4.0655 -29.9880 -93.6891 18.8635 12.2384 -61.9043 -15.2271 1.5656 -5.2688 43.7476 20.5397 -6282.2291 -3791.0535 -706.2727 -13.1747 95.1769 105.6882 152.1277 -0.6954 140.5574 -1512.9936 -1200.8239 -658.4960 45.2845 21.1352 -45.5600 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 0 288.2121999999998 AuxInfo=1/0/N:23,20,21,22,18,19,16,17,14,15,11,7,13,12,8,6,5,4,10,9,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:37OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s2s4;s1s3s5;s6s8;s6;s8;s12;s12;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s4;s5;s7;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331055 0.000000 2.337840 4.617913 0.000000 2.429997 2.530739 3.630337 0.000000 2.423631 3.630380 2.507227 1.552798 0.000000 3.732592 3.088115 4.963473 1.526444 2.605187 0.000000 3.285738 4.308038 3.175313 2.569034 1.520605 2.918861 0.000000 4.078549 4.399594 4.475549 2.902442 2.532559 2.507336 1.374240 0.000000 1.446591 1.229954 3.528019 1.550434 2.434104 2.579086 3.280012 3.641575 0.000000 1.441310 3.518832 1.231481 2.435145 1.538642 3.782960 2.469050 3.625058 2.362628 0.000000 4.295637 3.903633 5.224912 2.484094 2.908953 1.374501 2.460443 1.471212 3.377737 4.154373 0.000000 4.781232 3.563119 6.221225 2.597018 3.923177 1.483433 4.389357 3.880533 3.442159 5.024258 2.512390 0.000000 5.290342 5.592947 5.494645 4.383242 3.910012 3.840874 2.494215 1.493815 4.962346 4.828201 2.560943 5.071003 0.000000 4.826256 3.280524 6.530670 3.031267 4.546802 2.538273 5.323802 5.028781 3.455426 5.342192 3.766762 1.424601 6.298370 0.000000 6.133507 4.915084 7.413504 3.864130 4.985743 2.527272 5.202436 4.445142 4.821556 6.249365 3.010280 1.426744 5.372810 2.442553 0.000000 6.550551 6.558253 6.825936 5.300165 5.017281 4.414528 3.711003 2.542548 6.031504 6.112552 3.046678 5.364633 1.422055 6.710864 5.286016 0.000000 5.507151 6.118620 5.461894 5.205700 4.501152 4.954970 3.015389 2.530461 5.494302 5.034829 3.793418 6.274131 1.422445 7.393245 6.710168 2.441722 0.000000 6.166371 4.475433 7.888157 4.422665 5.916694 3.832251 6.685578 6.305282 4.807485 6.717957 4.952306 2.467320 7.496979 1.410746 2.818104 7.742522 8.653072 0.000000 7.234014 5.779236 8.632721 5.029949 6.260201 3.824502 6.588536 5.849090 5.865303 7.458984 4.403196 2.469104 6.736296 2.821303 1.408582 6.544559 8.074979 2.441541 0.000000 7.256222 5.605325 8.849146 5.263818 6.662269 4.342739 7.236342 6.658948 5.867817 7.668626 5.217461 2.859386 7.693953 2.450928 2.449012 7.679645 8.961391 1.413329 1.415368 0.000000 7.730867 7.779652 7.887277 6.667480 6.297407 5.805903 4.895556 3.837939 7.301109 7.283277 4.432673 6.717526 2.464026 8.057515 6.546410 1.411391 2.819510 9.046549 7.729275 8.910438 0.000000 6.868273 7.411890 6.740870 6.592090 5.894027 6.226357 4.391514 3.829858 6.863180 6.404976 4.975403 7.463588 2.464696 8.633573 7.741939 2.821260 1.410431 9.836616 9.061610 10.035867 2.442500 0.000000 7.874729 8.161042 7.857351 7.228085 6.673727 6.591236 5.176818 4.347100 7.666892 7.415003 5.240325 7.661238 2.853405 8.933108 7.677958 2.450359 2.449121 10.019050 8.915707 10.019628 1.413836 1.414400 0.000000 2.905852 2.960591 3.974858 1.109019 2.181590 2.165615 3.472181 3.896928 2.125909 2.899667 3.350963 2.697687 5.389368 2.767312 3.961312 6.222708 6.255907 4.035914 4.932629 4.970616 7.614556 7.641178 8.242359 0.000000 3.267634 4.544623 2.760760 2.236042 1.106783 3.186895 2.164820 3.194992 3.346916 2.156035 3.537292 4.331365 4.496502 4.952591 5.261431 5.473330 5.141878 6.231521 6.480573 6.905911 6.743845 6.477466 7.182044 2.410600 0.000000 3.769421 5.157996 3.013685 3.550974 2.236030 4.013208 1.095327 2.157791 4.106651 2.735457 3.466736 5.479926 2.732896 6.400299 6.253600 4.002183 2.797990 7.767322 7.646067 8.320782 4.972925 4.066967 5.005991 4.377496 2.624389 0.000000 5.304561 4.611729 6.301424 3.486154 3.997690 2.132802 3.421955 2.201833 4.293745 5.238697 1.094883 2.732415 2.733580 4.070664 2.737969 2.707297 4.058327 5.046060 4.046748 5.045264 4.007917 5.020343 5.006796 4.264481 4.565314 4.335718 0.000000 4.055909 2.489427 5.911087 2.720833 4.251567 2.768394 5.201596 5.127370 2.752290 4.753482 4.069831 2.188247 6.472398 1.094318 3.441320 7.092983 7.416129 2.163358 3.914580 3.433003 8.445778 8.718246 9.182169 2.388286 4.738468 6.228945 4.580151 0.000000 6.474248 5.502865 7.515954 4.179382 5.022519 2.741667 4.959341 4.051766 5.267479 6.407918 2.730825 2.186600 4.768752 3.439276 1.095608 4.470901 6.164794 3.912993 2.166064 3.435636 5.679268 7.090179 6.890456 4.440127 5.249965 5.936881 2.223703 4.355783 0.000000 6.769218 6.559649 7.176035 5.159488 5.087616 4.059064 4.001184 2.767617 6.065822 6.357716 2.774410 4.778498 2.187182 6.177960 4.470432 1.095805 3.440760 7.090339 5.663761 6.880826 2.167176 3.916719 3.435959 5.965774 5.447478 4.489445 2.191469 6.704941 3.554708 0.000000 4.812601 5.710502 4.655642 4.967226 4.137356 5.027448 2.773135 2.736430 5.043324 4.354160 4.077574 6.432409 2.180390 7.408395 7.080026 3.436056 1.095865 8.737986 8.459040 9.211421 3.914896 2.172543 3.439025 6.013875 4.849296 2.382895 4.568807 7.270151 6.672921 4.350630 0.000000 6.509920 4.756682 8.321779 5.059747 6.571837 4.707629 7.468134 7.193921 5.222210 7.190673 5.897033 3.454143 8.428499 2.171111 3.913502 8.752661 9.521524 1.095441 3.436816 2.178881 10.059930 10.734963 10.984853 4.558602 6.886431 8.531975 6.057080 2.479990 5.008425 8.141837 9.524515 0.000000 8.237890 6.819214 9.544263 5.983266 7.112651 4.697323 7.312643 6.474373 6.884719 8.388929 5.066284 3.457165 7.200058 3.916902 2.171201 6.798910 8.576064 3.436505 1.095678 2.180626 7.873015 9.450271 9.144724 5.919029 7.277299 8.333956 4.536105 5.010258 2.486738 5.827646 9.070638 4.345845 0.000000 8.270289 6.551887 9.889764 6.330011 7.734500 5.438120 8.329175 7.739027 6.885863 8.717545 6.290105 3.954778 8.738313 3.444222 3.442040 8.653359 10.016321 2.182311 2.183437 1.095392 9.841827 11.058943 10.986587 5.976011 7.943644 9.411972 6.056438 4.335650 4.338888 7.814753 10.287871 2.515425 2.516025 0.000000 8.686596 8.587872 8.889971 7.445452 7.171512 6.442570 5.830739 4.714321 8.157168 8.249307 5.093557 7.182965 3.452418 8.552052 6.800005 2.173594 3.915098 9.421453 7.863748 9.124503 1.095606 3.437231 2.179128 8.338145 7.556423 5.962582 4.490297 9.050209 5.852445 2.487028 5.010483 10.464818 7.855446 9.986144 0.000000 7.280561 7.981115 7.016468 7.323354 6.534556 7.104046 5.068536 4.702120 7.445516 6.831456 5.915835 8.387810 3.452853 9.494970 8.750631 3.916703 2.172772 10.732930 10.077713 11.003934 3.437424 1.095528 2.180202 8.380486 7.133745 4.585514 6.031490 9.493740 8.140573 5.012228 2.495724 11.591159 10.499758 12.035756 4.345979 0.000000 8.910542 9.191085 8.842264 8.321697 7.752363 7.666785 6.247436 5.442544 8.730048 8.454132 6.309245 8.698920 3.948850 9.975944 8.649554 3.443426 3.442591 11.029475 9.843566 10.977949 2.181669 2.182587 1.095448 9.337685 8.243677 6.012353 6.011716 10.242597 7.828927 4.338751 4.344013 12.001048 10.006883 11.917799 2.513721 2.515846 0.000000 0.3284942 0.1855794 0.1281000 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11957 LenP2D= 38341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.62D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 251 251 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -994.467872471796 -994.327889036812 0.139983434985 -994.736251374943 -0.408362338132 -994.746624708403 -0.010373333459 -994.809496952932 -0.062872244529 -994.874693640721 -0.065196687789 -994.875582179634 -0.000888538912 -994.875856144488 -0.000273964855 -994.875892493305 -0.000036348817 -994.875898281256 -0.000005787951 -994.875891791658 0.000006489598 -994.875892193331 -0.000000401672 -994.875892147194 0.000000046137 -994.875892483232 -0.000000336038 -994.875892516520 -0.000000033288 -994.875892517629 -0.000000001109 -994.875892517743 -0.000000000114 -994.875892517773 -0.000000000030 -994.875892517757 0.000000000016 -994.875892518 19 9.912203101929e+02 -5.811437370605e+03 2.078438995719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.14217859e-01 -1.62448135e+00 1.24531547e+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 34 35 36 37 8 8 8 6 6 6 6 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 0.000984439 0.006750187 -0.008754724 0.050034367 -0.021048535 -0.043667864 -0.046559438 0.053621826 0.010299777 0.000645115 0.003022356 0.012253602 0.007619674 0.004429128 0.015021375 0.017782612 -0.004171527 0.001000972 -0.006950841 0.015296367 0.001388575 -0.003328354 -0.013926790 -0.005023333 -0.031967076 0.017413512 0.033045423 0.032841722 -0.038221783 0.002523661 -0.014831566 -0.003860660 0.003046863 -0.007545575 0.001737260 -0.000447440 0.007048411 0.007293610 0.001802884 0.001312040 0.003640171 -0.011328476 -0.002418673 -0.000809031 0.005263356 0.003687585 -0.004863874 0.002382223 -0.001053713 0.005742325 -0.003339148 0.005070680 -0.000199365 -0.008611782 0.004014043 -0.006186809 0.008264034 0.009098699 -0.006241920 0.000565809 -0.002172661 -0.008568900 0.006176717 -0.006964608 0.003781091 -0.007496637 -0.009651076 -0.004828273 -0.002037065 -0.005140213 -0.000274417 -0.009488095 -0.001807347 0.002211280 -0.008662333 -0.003648183 -0.000524242 0.000583133 0.002813452 -0.001633210 -0.000358098 0.000162461 -0.001633461 0.000783396 -0.003519494 0.000468022 0.003896395 0.003172781 -0.001298516 0.003697853 0.002040482 0.003081253 -0.001969253 0.002126448 -0.000360545 -0.003404872 0.001253077 -0.002681191 0.003827222 0.003972186 -0.002738227 0.000031534 -0.001355862 -0.003418735 0.002714612 -0.002678387 0.001251253 -0.003169981 -0.004087206 -0.002249629 -0.000810316 0.053621826 0.012805177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.900693136612 -994.900730297410 -0.000037160798 -994.900727463424 0.000002833986 -994.900730706713 -0.000003243289 -994.900730764004 -0.000000057291 -994.900730786576 -0.000000022572 -994.900730788472 -0.000000001896 -994.900730788562 -0.000000000090 -994.900730788555 0.000000000007 -994.900730789 9 9.899912497905e+02 -5.769740328365e+03 2.058180122462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841507 -18.798976 -18.797790 -10.061504 -10.061181 -9.965055 -9.964203 -9.945022 -9.941994 -9.933774 -9.932446 -9.931598 -9.926388 -9.919724 -9.919715 -9.919083 -9.918926 -9.918652 -9.918239 -9.917915 -9.917631 -9.917466 -9.916813 -1.052345 -1.007702 -0.967428 -0.819605 -0.793729 -0.786113 -0.741578 -0.735415 -0.689037 -0.687847 -0.681836 -0.679555 -0.637414 -0.595758 -0.593629 -0.563216 -0.558455 -0.550682 -0.535853 -0.521465 -0.500680 -0.479065 -0.471117 -0.461321 -0.451503 -0.436127 -0.430057 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15.955545 15.954162 15.954040 15.954112 15.954114 15.954179 15.952560 15.954104 15.954580 15.955486 15.955611 15.956063 15.955785 15.955690 15.955378 15.954805 15.954203 2.468588 2.702328 2.837851 1.477287 1.488341 1.500164 1.580311 1.581070 1.596285 1.598800 1.670878 1.657242 1.864668 1.509244 1.832875 1.512924 1.453784 1.529071 1.544087 1.411531 1.043986 1.296988 1.146748 1.358719 1.491754 1.726689 1.578150 1.465546 1.796228 1.401117 1.381097 1.761627 1.708170 1.552144 1.426741 1.231175 1.410964 1.608976 1.972016 1.110701 1.308245 1.352370 1.427542 1.446873 1.337250 1.395248 1.495846 1.406378 2.364418 2.077893 1.514051 2.271226 1.142643 1.151344 1.238459 1.334193 1.477225 2.197736 2.002230 1.747574 1.376125 1.391251 1.538502 1.731691 2.184265 1.452957 1.298891 1.430592 1.557350 1.711529 1.862776 1.409170 1.701230 1.393317 1.173610 1.185150 1.217998 1.185577 1.626530 1.405141 1.416600 1.664294 1.789962 1.448621 1.511522 1.533575 1.495502 1.681020 1.006325 1.144225 1.198322 1.247997 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2.765760 2.838556 2.861314 2.899770 2.917498 3.099499 5.102042 5.119570 5.387367 57.410589 57.404527 57.400167 57.401049 57.408838 57.410551 57.406897 57.406096 57.410712 57.400577 57.399173 57.400597 57.396445 57.393681 57.398544 57.398175 57.395660 57.393494 57.379466 57.385587 105.849430 105.844088 105.838731 9.899912497905D+02 PT5998.500S 2018-03-29T16:42:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C C 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 -0.184403 -0.127639 -0.124313 -0.436461 -0.275658 0.298286 -0.439899 0.336790 0.186605 0.149135 -0.518760 0.261247 0.300796 -0.351129 -0.413156 -0.407410 -0.411302 -0.246415 -0.229960 -0.239826 -0.230107 -0.224762 -0.240111 0.308308 0.278029 0.283542 0.278212 0.266199 0.247662 0.247687 0.253168 0.236540 0.231926 0.234241 0.232792 0.234337 0.235808 0.00000 -9.96505 -9.96420 -9.94502 -9.94199 -9.93377 -9.93245 -9.93160 -9.92639 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22.75323 22.76959 22.78094 41.46725 41.50633 41.52513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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0.90043 0.88708 0.81403 -0.10844 -0.08590 0.08809 1.17436 0.81385 0.75313 0.46384 0.89305 0.89709 0.80866 -0.10407 -0.12733 0.09974 1.17438 0.81397 0.75195 0.57265 0.90220 0.90931 0.80212 0.03070 0.20244 0.20507 1.17438 0.81398 0.75185 0.55682 0.92662 0.87725 0.80650 0.15656 0.10918 0.20942 1.17438 0.81400 0.75080 0.55967 0.92122 0.88972 0.80195 0.13241 0.11896 0.22989 1.17439 0.81399 0.75206 0.56493 0.90127 0.90783 0.80126 0.05590 0.21531 0.20976 1.17441 0.81409 0.75436 0.53560 0.92639 0.88428 0.79472 0.13544 0.02965 0.20187 1.17441 0.81411 0.75439 0.53212 0.90404 0.90244 0.79874 -0.02553 0.17355 0.21077 1.17443 0.81415 0.75651 0.53606 0.92272 0.88925 0.78719 0.10289 0.08270 0.17143 1.17441 0.81411 0.75454 0.53107 0.90077 0.91088 0.79244 -0.00621 0.16909 0.19964 1.17442 0.81412 0.75522 0.52988 0.91672 0.89320 0.79400 0.10380 0.03661 0.21400 1.17443 0.81415 0.75637 0.53479 0.92222 0.89199 0.78592 0.13490 0.04675 0.17552 0.50657 0.18381 0.50712 0.20462 0.51194 0.20823 0.51537 0.23799 0.51618 0.23603 0.51739 0.25069 0.51754 0.25340 0.51579 0.23581 0.51554 0.25359 0.51578 0.25550 0.51541 0.25086 0.51585 0.25547 0.51551 0.25332 0.51543 0.25110 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 37 O O O C C C C 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 -0.192431 -0.143955 -0.154437 -0.501867 -0.296477 0.432931 -0.421654 0.334047 0.199407 0.176134 -0.534176 0.280625 0.327690 -0.364785 -0.382565 -0.392992 -0.396717 -0.250821 -0.239038 -0.237309 -0.240748 -0.231976 -0.237049 0.309625 0.288264 0.279834 0.246641 0.247790 0.231920 0.229061 0.248403 0.230866 0.228718 0.233724 0.228685 0.231166 0.233465 0.00000 -5.73018730e-02 -1.58886098e+00 1.47828730e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1456 -4.0385 3.7574 5.5180 -111.5818 -140.0788 -143.2670 2.7009 6.8245 1.7525 20.0607 -8.4362 -11.6245 2.7009 6.8245 1.7525 1.6760 -122.2109 48.9805 21.8284 -31.2425 -12.0867 -9.3910 -1.3844 54.4371 9.7173 -6062.0588 -3852.6276 -727.4096 75.3399 79.2957 159.4150 279.4907 34.0012 351.3906 -1537.9445 -1378.2471 -708.1259 50.5174 35.5292 2.8241 0 -994.9007308 9.351E-9 3.511E-5 14.9146461,-6.2721336,-8.6425124,2.0080438,5.0738554,1.3029622 C01 [X(C20H14O3)] -0.0573019 -1.588861 1.4782873 @ -0.000092358 0.000072179 0.000017377 0.000012558 -0.000042037 -0.000051562 -0.000041395 0.000049199 0.000039615 0.000103258 -0.000002412 0.000046089 -0.000081987 -0.000061388 0.000075022 0.000010631 0.000009468 -0.000034639 0.000036408 0.000013885 0.000000252 -0.000118711 -0.000003340 -0.000005518 0.000036005 0.000058299 0.000016304 0.000087032 -0.000022800 -0.000122140 0.000016879 0.000001758 0.000033872 -0.000046554 -0.000003218 0.000042873 0.000042228 -0.000009888 0.000014730 -0.000005020 -0.000001211 0.000029292 0.000058564 -0.000007433 -0.000046714 0.000013699 0.000039499 -0.000034090 0.000024095 -0.000013500 0.000012899 -0.000000206 0.000039594 -0.000040365 -0.000024276 0.000008830 0.000026324 0.000007006 -0.000015063 0.000003109 -0.000007965 -0.000018050 -0.000000021 -0.000011893 0.000006027 0.000015846 -0.000016923 -0.000011526 0.000004000 -0.000032403 -0.000030785 -0.000044543 0.000003917 -0.000012232 -0.000031868 -0.000026412 0.000015023 0.000003220 0.000028281 -0.000033672 -0.000017057 0.000009431 -0.000001414 -0.000008448 -0.000030990 0.000003819 0.000034655 0.000006930 -0.000023280 0.000025163 0.000002822 0.000022572 -0.000003605 0.000010612 0.000007365 0.000012142 0.000003545 -0.000014200 -0.000011132 0.000019145 -0.000008668 -0.000001518 0.000014942 -0.000011715 0.000017903 -0.000003180 0.000005377 -0.000012980 -0.000007715 -0.000005062 -0.000004488 288.2121999999998 AuxInfo=1/0/N:23,20,21,22,18,19,16,17,14,15,11,7,13,12,8,6,5,4,10,9,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:37OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s2s4;s1s3s5;s6s8;s6;s8;s12;s12;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s4;s5;s7;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000284609 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:23,20,21,22,18,19,16,17,14,15,11,7,13,12,8,6,5,4,10,9,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:37OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s2s4;s1s3s5;s6s8;s6;s8;s12;s12;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s4;s5;s7;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9479.inp" -scrdir="/scratch/" chk=000284609-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 000284609 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 16 16 16 12 12 12 12 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 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 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 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 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| 0.000244 0.000066 0.026753 0.009055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.077751e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1726.6681721464 258 608 258 79 79 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 37 37 37 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 0 288.2121999999998 AuxInfo=1/0/N:23,20,21,22,18,19,16,17,14,15,11,7,13,12,8,6,5,4,10,9,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:37OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s2s4;s1s3s5;s6s8;s6;s8;s12;s12;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s4;s5;s7;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331055 0.000000 2.337840 4.617913 0.000000 2.429996 2.530739 3.630337 0.000000 2.423631 3.630381 2.507227 1.552799 0.000000 3.732592 3.088116 4.963474 1.526444 2.605188 0.000000 3.285738 4.308038 3.175313 2.569034 1.520604 2.918861 0.000000 4.078549 4.399594 4.475549 2.902442 2.532558 2.507336 1.374239 0.000000 1.446591 1.229954 3.528020 1.550433 2.434105 2.579086 3.280012 3.641575 0.000000 1.441309 3.518832 1.231481 2.435145 1.538643 3.782960 2.469050 3.625058 2.362628 0.000000 4.295636 3.903633 5.224912 2.484094 2.908953 1.374501 2.460443 1.471211 3.377737 4.154373 0.000000 4.781232 3.563119 6.221225 2.597018 3.923177 1.483433 4.389357 3.880533 3.442158 5.024258 2.512391 0.000000 5.290341 5.592946 5.494646 4.383242 3.910012 3.840874 2.494215 1.493815 4.962346 4.828201 2.560943 5.071004 0.000000 4.826256 3.280524 6.530670 3.031267 4.546803 2.538274 5.323802 5.028781 3.455425 5.342192 3.766762 1.424601 6.298370 0.000000 6.133507 4.915084 7.413504 3.864130 4.985744 2.527272 5.202437 4.445142 4.821556 6.249366 3.010281 1.426744 5.372811 2.442553 0.000000 6.550551 6.558253 6.825937 5.300166 5.017281 4.414528 3.711003 2.542548 6.031504 6.112552 3.046678 5.364633 1.422056 6.710865 5.286016 0.000000 5.507151 6.118620 5.461895 5.205700 4.501153 4.954971 3.015390 2.530462 5.494303 5.034829 3.793417 6.274132 1.422444 7.393246 6.710168 2.441722 0.000000 6.166371 4.475433 7.888157 4.422666 5.916695 3.832251 6.685579 6.305282 4.807484 6.717957 4.952307 2.467320 7.496979 1.410747 2.818104 7.742523 8.653073 0.000000 7.234014 5.779237 8.632721 5.029950 6.260202 3.824502 6.588537 5.849090 5.865302 7.458984 4.403196 2.469105 6.736297 2.821303 1.408582 6.544559 8.074979 2.441542 0.000000 7.256222 5.605326 8.849146 5.263819 6.662270 4.342739 7.236343 6.658948 5.867817 7.668627 5.217461 2.859386 7.693953 2.450928 2.449012 7.679645 8.961391 1.413330 1.415368 0.000000 7.730867 7.779651 7.887277 6.667480 6.297406 5.805902 4.895556 3.837939 7.301109 7.283277 4.432673 6.717526 2.464026 8.057515 6.546410 1.411391 2.819509 9.046549 7.729275 8.910438 0.000000 6.868273 7.411890 6.740870 6.592090 5.894027 6.226357 4.391514 3.829858 6.863180 6.404976 4.975402 7.463588 2.464696 8.633573 7.741939 2.821260 1.410431 9.836616 9.061610 10.035867 2.442499 0.000000 7.874729 8.161042 7.857351 7.228085 6.673727 6.591236 5.176819 4.347100 7.666893 7.415003 5.240325 7.661238 2.853405 8.933109 7.677958 2.450359 2.449121 10.019051 8.915708 10.019628 1.413836 1.414400 0.000000 2.905852 2.960591 3.974859 1.109019 2.181591 2.165615 3.472181 3.896929 2.125909 2.899668 3.350963 2.697688 5.389368 2.767312 3.961312 6.222709 6.255908 4.035913 4.932628 4.970616 7.614557 7.641178 8.242359 0.000000 3.267634 4.544623 2.760760 2.236042 1.106783 3.186895 2.164820 3.194991 3.346915 2.156035 3.537292 4.331366 4.496502 4.952591 5.261431 5.473331 5.141879 6.231521 6.480573 6.905912 6.743845 6.477465 7.182044 2.410600 0.000000 3.769421 5.157996 3.013686 3.550974 2.236030 4.013208 1.095326 2.157790 4.106651 2.735457 3.466736 5.479926 2.732895 6.400300 6.253600 4.002183 2.797990 7.767322 7.646067 8.320782 4.972924 4.066967 5.005991 4.377497 2.624389 0.000000 5.304561 4.611729 6.301424 3.486154 3.997690 2.132802 3.421955 2.201833 4.293744 5.238697 1.094883 2.732415 2.733580 4.070665 2.737969 2.707297 4.058326 5.046060 4.046749 5.045264 4.007916 5.020342 5.006796 4.264481 4.565314 4.335718 0.000000 4.055909 2.489428 5.911087 2.720834 4.251568 2.768395 5.201596 5.127370 2.752289 4.753482 4.069832 2.188248 6.472398 1.094318 3.441320 7.092983 7.416130 2.163358 3.914580 3.433003 8.445778 8.718246 9.182170 2.388285 4.738468 6.228945 4.580151 0.000000 6.474248 5.502866 7.515954 4.179383 5.022519 2.741666 4.959342 4.051766 5.267479 6.407919 2.730826 2.186600 4.768753 3.439276 1.095608 4.470901 6.164794 3.912993 2.166063 3.435635 5.679269 7.090179 6.890457 4.440127 5.249965 5.936881 2.223704 4.355783 0.000000 6.769218 6.559649 7.176036 5.159488 5.087616 4.059064 4.001185 2.767617 6.065822 6.357716 2.774410 4.778499 2.187183 6.177961 4.470432 1.095805 3.440759 7.090339 5.663761 6.880826 2.167176 3.916719 3.435959 5.965775 5.447478 4.489445 2.191469 6.704942 3.554708 0.000000 4.812601 5.710502 4.655642 4.967226 4.137356 5.027448 2.773135 2.736430 5.043324 4.354160 4.077574 6.432410 2.180389 7.408395 7.080027 3.436056 1.095866 8.737987 8.459040 9.211421 3.914896 2.172543 3.439025 6.013876 4.849296 2.382895 4.568807 7.270151 6.672922 4.350631 0.000000 6.509919 4.756682 8.321779 5.059747 6.571837 4.707629 7.468134 7.193921 5.222210 7.190673 5.897034 3.454143 8.428499 2.171111 3.913502 8.752661 9.521524 1.095441 3.436816 2.178882 10.059929 10.734963 10.984853 4.558602 6.886430 8.531974 6.057080 2.479989 5.008425 8.141837 9.524515 0.000000 8.237890 6.819214 9.544264 5.983267 7.112652 4.697323 7.312644 6.474374 6.884719 8.388930 5.066284 3.457166 7.200059 3.916903 2.171202 6.798910 8.576065 3.436505 1.095677 2.180625 7.873015 9.450271 9.144725 5.919029 7.277299 8.333956 4.536106 5.010258 2.486738 5.827646 9.070639 4.345845 0.000000 8.270289 6.551887 9.889764 6.330012 7.734500 5.438119 8.329176 7.739027 6.885862 8.717546 6.290106 3.954777 8.738313 3.444222 3.442039 8.653359 10.016321 2.182311 2.183436 1.095392 9.841827 11.058942 10.986587 5.976010 7.943644 9.411972 6.056438 4.335650 4.338888 7.814752 10.287871 2.515426 2.516024 0.000000 8.686596 8.587872 8.889971 7.445451 7.171512 6.442570 5.830739 4.714321 8.157168 8.249307 5.093557 7.182964 3.452418 8.552052 6.800005 2.173594 3.915097 9.421453 7.863748 9.124503 1.095606 3.437230 2.179128 8.338145 7.556423 5.962581 4.490297 9.050209 5.852445 2.487027 5.010483 10.464818 7.855446 9.986144 0.000000 7.280561 7.981115 7.016469 7.323354 6.534556 7.104046 5.068537 4.702121 7.445517 6.831456 5.915835 8.387810 3.452852 9.494971 8.750631 3.916703 2.172772 10.732931 10.077713 11.003935 3.437423 1.095528 2.180202 8.380487 7.133746 4.585515 6.031490 9.493740 8.140573 5.012228 2.495724 11.591159 10.499758 12.035756 4.345979 0.000000 8.910542 9.191085 8.842264 8.321697 7.752363 7.666785 6.247436 5.442544 8.730049 8.454133 6.309245 8.698920 3.948851 9.975945 8.649555 3.443426 3.442591 11.029476 9.843567 10.977950 2.181669 2.182587 1.095449 9.337686 8.243677 6.012353 6.011716 10.242598 7.828927 4.338751 4.344013 12.001048 10.006884 11.917799 2.513722 2.515846 0.000000 C20H14O3 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 0 288.2121999999998 AuxInfo=1/0/N:23,20,21,22,18,19,16,17,14,15,11,7,13,12,8,6,5,4,10,9,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:37OO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s2s4;s1s3s5;s6s8;s6;s8;s12;s12;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s4;s5;s7;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3284942 0.1855794 0.1280999 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= 13861 NPrTT= 72156 LenC2= 11957 LenP2D= 38341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.62D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 251 251 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -994.502893982546 -994.593795587570 -0.090901605025 -994.686855725197 -0.093060137626 -994.105316598012 0.581539127185 -994.867186945528 -0.761870347516 -994.896622637272 -0.029435691744 -994.900225181450 -0.003602544178 -994.900470385932 -0.000245204482 -994.900521900655 -0.000051514723 -994.900531792430 -0.000009891775 -994.900689499531 -0.000157707101 -994.900688515025 0.000000984506 -994.900690043648 -0.000001528623 -994.900690059029 -0.000000015381 -994.900690139710 -0.000000080681 -994.900690142357 -0.000000002646 -994.900690142544 -0.000000000188 -994.900690142589 -0.000000000045 -994.900690142553 0.000000000037 -994.900690143 19 9.899914954646e+02 -5.769740720342e+03 2.058180362588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862122. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 8.44D+02 1.49D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.80D+02 2.07D+00. 111 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 6.79D-01 7.16D-02. 111 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 4.17D-04 1.42D-03. 94 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.30D-07 2.36D-05. 20 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.28D-11 2.56D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.18D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 561 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.405 15.559 255.200 -4.474 -1.393 122.286 604.336 49.269 532.091 -30.672 -13.215 236.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3828.600S 2018-03-29T16:58:38.000+02:00 -18.84151 -18.79899 -18.79779 -10.06152 -10.06119 -9.96507 -9.96422 -9.94501 -9.94198 -9.93377 -9.93244 -9.93160 -9.92638 -9.91971 -9.91970 -9.91907 -9.91891 -9.91864 -9.91823 -9.91791 -9.91762 -9.91746 -9.91681 -1.05235 -1.00771 -0.96743 -0.81961 -0.79372 -0.78611 -0.74158 -0.73541 -0.68903 -0.68784 -0.68184 -0.67955 -0.63742 -0.59576 -0.59363 -0.56321 -0.55845 -0.55068 -0.53585 -0.52147 -0.50068 -0.47906 -0.47111 -0.46132 -0.45150 -0.43613 -0.43005 -0.42181 -0.41632 -0.41274 -0.40454 -0.39848 -0.39597 -0.39294 -0.38729 -0.38442 -0.38143 -0.37473 -0.36212 -0.34645 -0.33952 -0.33851 -0.33421 -0.32241 -0.31499 -0.31286 -0.30785 -0.30339 -0.29765 -0.27257 -0.26211 -0.24949 -0.23862 -0.23860 -0.22977 -0.20126 -0.10673 -0.09350 -0.06979 -0.05674 -0.04990 -0.04941 -0.02563 0.01961 0.04057 0.06991 0.07863 0.08569 0.08979 0.09167 0.09303 0.10308 0.10950 0.11573 0.12300 0.12364 0.12859 0.13137 0.14015 0.14674 0.15374 0.15575 0.16291 0.16561 0.17357 0.18534 0.19099 0.19844 0.20239 0.20617 0.21335 0.22008 0.22874 0.23319 0.23946 0.24554 0.25017 0.25710 0.25800 0.26787 0.27119 0.27383 0.27913 0.28653 0.29325 0.30402 0.31073 0.31270 0.31993 0.32685 0.32782 0.33069 0.34204 0.34258 0.34927 0.35572 0.35820 0.36067 0.36771 0.36877 0.37473 0.37756 0.38473 0.38842 0.39074 0.39310 0.39721 0.40189 0.40373 0.41709 0.42221 0.42890 0.43360 0.43760 0.44376 0.44695 0.45239 0.46235 0.47090 0.48238 0.49223 0.49563 0.49935 0.50742 0.51521 0.52440 0.54420 0.54566 0.55139 0.57265 0.57523 0.58544 0.60695 0.61041 0.61567 0.61687 0.62236 0.64267 0.64506 0.65020 0.65714 0.66778 0.69094 0.70567 0.71737 0.73603 0.74293 0.75576 0.78941 0.80060 0.82612 0.83582 0.85533 0.86138 0.87175 0.88989 0.89565 0.90800 0.92087 0.92724 0.93273 0.94175 0.95118 0.97639 0.98487 1.00409 1.01227 1.01924 1.03290 1.04965 1.07475 1.08802 1.10436 1.12327 1.12578 1.16774 1.19366 1.19883 1.21669 1.23777 1.25672 1.27966 1.30303 1.32651 1.34682 1.36962 1.47547 1.48716 1.50731 1.62906 1.66723 1.72010 22.25943 22.38594 22.39890 22.43502 22.47317 22.52809 22.54348 22.54529 22.56844 22.59707 22.60804 22.64248 22.66704 22.67145 22.67576 22.68371 22.73420 22.75324 22.76960 22.78094 41.46724 41.50633 41.52513 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 37 O O O C C C C 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 -0.192388 -0.143930 -0.154424 -0.502153 -0.296335 0.432862 -0.421719 0.334020 0.199418 0.176086 -0.533958 0.280577 0.327857 -0.364790 -0.382514 -0.392986 -0.396746 -0.250845 -0.239076 -0.237285 -0.240739 -0.232001 -0.237031 0.309705 0.288240 0.279808 0.246582 0.247823 0.231897 0.229057 0.248371 0.230887 0.228727 0.233712 0.228677 0.231167 0.233447 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 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.192388 -0.143930 -0.154424 -0.192448 -0.008095 0.432862 -0.141911 0.334020 0.199418 0.176086 -0.287377 0.280577 0.327857 -0.116967 -0.150617 -0.163929 -0.148375 -0.019957 -0.010349 -0.003573 -0.012063 -0.000834 -0.003583 0.00000 -2.28764960e-02 -1.86327730e+00 -1.11346856e+00 3.31405477e+02 1.55592895e+01 2.55200326e+02 -4.47428493e+00 -1.39255311e+00 1.22286109e+02 -4.5546 -0.0010 -0.0008 -0.0006 0.5934 5.3962 34.4930 39.3903 49.2297 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4660 39.3753 49.2192 58.3112 66.8254 92.1470 113.1956 135.5243 155.5542 204.1255 224.4164 239.5183 273.3230 282.1612 344.3739 376.1173 401.8141 405.0130 411.0842 432.4771 482.5633 490.7739 548.0274 557.0373 579.3792 596.6114 612.3634 616.1117 623.8587 637.7089 665.0859 694.9772 697.6308 701.6675 721.3536 762.7385 768.8833 805.9928 812.2919 823.4938 829.8345 844.9238 849.7626 886.7562 900.0242 920.2471 922.5553 954.7683 973.4518 974.9402 983.9518 988.9972 989.5775 996.9068 997.3330 1012.2438 1027.2010 1039.4098 1045.8084 1085.6590 1091.8133 1095.7733 1127.1499 1174.9954 1175.8412 1195.2046 1202.1119 1215.3281 1217.2159 1236.3198 1267.0322 1278.8012 1304.5450 1312.8692 1323.1012 1344.2860 1359.8190 1377.5967 1384.9955 1434.7728 1438.7528 1485.1750 1488.6781 1573.7313 1580.9817 1588.1326 1610.7489 1612.1019 1643.3835 1697.5216 1766.2533 2985.2517 3005.5834 3125.6850 3126.7917 3129.7958 3135.0270 3141.6900 3145.2398 3147.5154 3150.0946 3151.9118 3158.6139 3167.5343 3170.5725 4.8416 3.9546 5.8032 6.3703 6.6209 5.9899 5.2895 14.7565 5.6689 5.1737 4.3113 6.0539 5.0429 5.6964 5.9904 8.0164 2.8541 2.8544 4.2860 6.5803 5.2557 3.6863 5.2128 4.1377 10.0112 6.8647 5.0471 6.3632 3.8138 6.5082 7.2542 1.9923 3.9019 1.7841 3.9418 1.9264 1.9017 6.1046 5.9626 6.1187 1.6724 1.3080 1.2565 1.8804 3.0795 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