Gaussian 09 GINC-KIMIK2025 CBGUSER 000233296 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.21209999999985 0 1 AuxInfo=1/0/N:22,20,21,16,17,15,19,12,14,10,11,13,9,18,7,8,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:35O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s5;s6;s7;s4s10;s8;s12s13;s9;s9;s1s11;s14s18;s16;s17;s20s21;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9341.inp" -scrdir="/scratch/" chk=000233296.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 000233296 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 18 5 6 9 7 8 13 34 35 7 10 8 11 12 14 16 17 13 23 18 24 15 25 15 19 26 27 20 28 21 29 19 30 22 31 22 32 33 1.2168 1.4102 1.4213 1.4596 1.394 1.3116 1.3852 1.0027 1.003 1.432 1.4054 1.4903 1.3559 1.4226 1.4724 1.4026 1.4026 1.4058 1.0865 1.4675 1.0889 1.3748 1.0948 1.4321 1.3392 1.0942 1.0862 1.3972 1.0901 1.3972 1.0901 1.4938 1.0906 1.3991 1.0902 1.3991 1.0902 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 13 13 34 2 2 7 2 2 8 3 3 5 3 3 6 2 2 16 5 5 13 6 6 18 7 7 15 4 4 10 8 8 19 12 12 13 9 9 20 9 9 21 1 1 11 14 14 18 16 16 22 17 17 22 20 20 21 2 2 2 3 4 4 4 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 6 9 9 8 34 35 35 7 10 10 8 11 11 5 12 12 6 14 14 16 17 17 13 23 23 18 24 24 15 25 25 10 15 15 19 26 26 13 27 27 20 28 28 21 29 29 11 19 19 18 30 30 22 31 31 22 32 32 21 33 33 121.1899 119.7753 119.0348 118.5702 121.4386 121.3943 117.1669 117.9163 121.7106 120.3731 115.4108 122.9133 121.6759 122.6593 118.2722 119.0685 124.2534 119.1538 116.5927 119.2483 119.2468 121.5042 119.1529 120.3818 120.4653 121.6246 123.4128 114.9626 120.8647 118.0563 121.0791 119.9784 119.1833 120.8383 121.48 115.8081 122.7119 119.7026 120.4802 119.8172 118.8065 120.494 120.6974 118.8064 120.4943 120.6973 122.768 120.9787 116.2533 122.3734 122.8048 114.8218 120.3282 119.6652 120.0056 120.3283 119.6653 120.0054 120.2264 119.8863 119.8862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 5 5 9 9 5 5 6 6 8 8 7 7 34 34 35 35 2 2 10 10 2 2 7 7 2 2 11 11 2 2 8 8 3 3 5 5 3 3 6 6 2 2 17 17 2 2 16 16 5 5 23 23 6 6 24 24 7 7 25 25 4 4 10 10 8 8 26 26 9 9 28 28 9 9 29 29 1 1 11 11 16 16 31 31 17 17 32 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 5 5 5 5 6 6 6 6 9 9 9 9 7 7 8 8 13 13 13 13 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 7 10 7 10 8 11 8 11 16 17 16 17 5 12 6 14 10 15 10 15 3 12 3 12 13 23 13 23 3 14 3 14 18 24 18 24 15 25 15 25 19 26 19 26 20 28 20 28 21 29 21 29 4 15 4 15 1 19 1 19 13 27 13 27 12 27 12 27 18 30 18 30 22 31 22 31 22 32 22 32 14 30 14 30 21 33 21 33 20 33 20 33 -0.009 179.9896 179.9877 -0.0137 0.0184 -179.9783 -179.9783 0.025 90.1669 -90.1409 -89.8363 89.8559 0.007 -179.996 0.004 -179.994 -179.9168 0.0984 -0.0908 179.9244 -0.0046 179.9984 179.9968 -0.0002 179.9986 0.002 -0.0028 -179.9994 -0.0165 179.9816 179.9803 -0.0216 179.9904 -0.0061 -0.0061 179.9974 -179.9972 0.0035 -0.0001 -179.9994 -179.9812 0.0199 0.0206 -179.9784 179.7637 0.279 0.0786 -179.4061 -179.7639 -0.2776 -0.0788 179.4075 -179.9784 0.0061 0.0182 -179.9973 -179.9665 0.0336 0.0302 -179.9696 0.0033 179.9995 -179.9974 -0.0012 179.9782 -0.018 -0.0064 179.9973 0.0079 -179.993 -179.9933 0.0059 0.004 -179.6317 179.4876 -0.1481 -0.0036 179.6325 -179.4888 0.1473 179.9652 -0.034 -0.0349 179.9659 -0.0849 -179.6888 179.5496 -0.0544 0.0847 179.6886 -179.5502 0.0538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 11139 LenP2D= 36334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.25D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00903 0.01018 0.01109 0.01296 0.01360 0.01569 0.01652 0.01689 0.01713 0.01735 0.01773 0.01825 0.01835 0.01888 0.01888 0.01903 0.02008 0.02015 0.02018 0.02036 0.02061 0.02086 0.02088 0.02092 0.02101 0.02105 0.02108 0.02114 0.02115 0.02183 0.02232 0.02274 0.15362 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16027 0.16049 0.21061 0.22000 0.22014 0.22443 0.22614 0.23500 0.23647 0.24057 0.24692 0.24953 0.24999 0.25000 0.25000 0.25000 0.25030 0.25456 0.30018 0.31353 0.34270 0.34328 0.34371 0.34677 0.34787 0.34801 0.34805 0.34811 0.34866 0.34897 0.35193 0.35245 0.35334 0.37040 0.37172 0.40184 0.40361 0.41175 0.41545 0.41740 0.42976 0.43532 0.44177 0.45069 0.45336 0.45643 0.45838 0.46578 0.47191 0.47365 0.48215 0.49112 0.51618 0.56831 0.58956 0.79163 RFO step: Lambda=-1.49550180D-06. 1 2 0.00044654 0.00000011 0.00000008 0.00000003 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 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 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 2.43324 2.65662 2.68511 2.74941 2.62152 2.54482 2.62445 1.92060 1.92088 2.73436 2.66886 2.79030 2.62374 2.69386 2.74134 2.66973 2.66973 2.68293 2.06780 2.76343 2.06607 2.63471 2.06749 2.71389 2.59887 2.06894 2.07085 2.67075 2.06918 2.67075 2.06918 2.80232 2.07068 2.67382 2.06956 2.67382 2.06956 2.07005 2.12326 2.08758 2.07234 2.06643 2.10653 2.11341 2.06325 2.05280 2.13205 2.09833 2.02525 2.14766 2.11027 2.14171 2.07541 2.06606 2.15692 2.07123 2.05504 2.08721 2.08722 2.10871 2.09709 2.09628 2.08981 2.12059 2.12712 2.03548 2.12231 2.04038 2.12050 2.10169 2.08895 2.09254 2.11903 2.02675 2.13741 2.09003 2.10494 2.08821 2.08508 2.08616 2.11192 2.08508 2.08615 2.11192 2.13448 2.11165 2.03705 2.12440 2.12741 2.03137 2.09639 2.08962 2.09715 2.09639 2.08962 2.09715 2.09471 2.09422 2.09422 0.00002 -3.14157 -3.14156 0.00004 -0.00006 3.14154 3.14151 -0.00007 1.57527 -1.57551 -1.56631 1.56609 -0.00003 3.14157 -0.00002 3.14156 -3.14142 0.00021 -0.00011 3.14152 0.00003 -3.14157 -3.14157 0.00001 3.14159 0.00002 0.00001 -3.14156 0.00007 -3.14152 -3.14153 0.00007 -3.14154 0.00002 0.00006 -3.14157 3.14156 -0.00002 -0.00002 3.14158 3.14154 -0.00008 -0.00006 3.14151 3.13782 0.00511 0.00553 -3.12718 -3.13781 -0.00512 -0.00553 3.12717 -3.14157 -0.00002 0.00000 3.14155 3.14157 -0.00018 0.00001 3.14144 0.00000 3.14158 3.14159 -0.00002 3.14157 -0.00001 0.00002 -3.14156 -0.00007 3.14156 3.14154 -0.00001 -0.00218 -3.13557 3.13039 -0.00300 0.00218 3.13558 -3.13039 0.00301 -3.14156 -0.00001 0.00019 -3.14144 -0.00110 -3.13465 3.13226 -0.00129 0.00110 3.13465 -3.13226 0.00129 0.00021 0.00005 -0.00016 0.00017 -0.00022 -0.00020 -0.00003 -0.00015 -0.00011 0.00001 -0.00009 0.00006 -0.00029 0.00006 0.00014 -0.00007 -0.00007 -0.00022 -0.00005 -0.00012 -0.00001 -0.00029 0.00004 0.00011 -0.00025 -0.00001 -0.00011 -0.00006 -0.00007 -0.00006 -0.00007 0.00000 -0.00008 -0.00012 -0.00002 -0.00012 -0.00002 -0.00005 -0.00007 0.00010 -0.00002 -0.00012 0.00007 0.00003 -0.00011 -0.00006 -0.00002 0.00008 0.00002 -0.00013 0.00011 0.00015 -0.00009 -0.00006 0.00009 -0.00007 -0.00002 -0.00003 -0.00003 0.00006 -0.00008 0.00005 0.00003 -0.00013 0.00016 -0.00003 -0.00002 0.00003 -0.00001 -0.00007 0.00002 0.00005 -0.00011 0.00005 0.00006 0.00003 -0.00003 0.00001 -0.00007 0.00008 -0.00001 -0.00007 0.00008 -0.00001 -0.00010 -0.00002 0.00012 0.00003 0.00002 -0.00005 0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00040 -0.00012 -0.00040 -0.00010 0.00050 0.00012 0.00014 -0.00026 0.00016 0.00002 -0.00018 0.00016 0.00002 -0.00018 -0.00006 0.00003 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00005 0.00006 0.00004 0.00004 0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00002 0.00002 0.00008 -0.00007 -0.00010 0.00006 0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00013 -0.00006 -0.00013 -0.00011 -0.00006 -0.00011 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00005 0.00010 0.00011 0.00016 0.00036 0.00008 0.00040 0.00012 -0.00036 -0.00008 -0.00040 -0.00012 -0.00001 0.00002 -0.00001 0.00003 -0.00028 0.00034 -0.00033 0.00029 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00014 0.00006 0.00008 0.00001 -0.00013 -0.00024 0.00015 0.00005 0.00013 0.00024 -0.00016 -0.00005 0.00025 0.00032 -0.00036 -0.00029 -0.00013 0.00002 -0.00002 0.00013 0.00013 -0.00002 0.00003 -0.00013 2.43360 2.65675 2.68476 2.74986 2.62102 2.54459 2.62440 1.92028 1.92065 2.73442 2.66868 2.79044 2.62327 2.69404 2.74174 2.66960 2.66960 2.68245 2.06766 2.76304 2.06602 2.63414 2.06760 2.71413 2.59851 2.06889 2.07055 2.67064 2.06898 2.67064 2.06898 2.80224 2.07042 2.67356 2.06951 2.67356 2.06951 2.06992 2.12306 2.08791 2.07221 2.06588 2.10698 2.11362 2.06259 2.05258 2.13193 2.09868 2.02535 2.14714 2.11069 2.14231 2.07505 2.06583 2.15719 2.07097 2.05502 2.08707 2.08708 2.10899 2.09679 2.09653 2.08987 2.12001 2.12802 2.03516 2.12224 2.04054 2.12041 2.10142 2.08905 2.09271 2.11858 2.02696 2.13764 2.09012 2.10478 2.08829 2.08481 2.08655 2.11179 2.08481 2.08655 2.11179 2.13408 2.11156 2.03755 2.12452 2.12755 2.03111 2.09655 2.08964 2.09697 2.09655 2.08964 2.09697 2.09465 2.09425 2.09425 0.00001 -3.14159 -3.14155 0.00004 -0.00001 -3.14159 3.14155 -0.00003 1.57528 -1.57554 -1.56628 1.56609 0.00000 -3.14159 0.00000 -3.14154 -3.14149 0.00011 -0.00005 3.14155 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00002 0.00000 -3.14158 0.00001 3.14154 3.14159 -0.00006 3.14153 -0.00004 -0.00005 3.14157 3.14159 0.00000 0.00000 3.14159 3.14159 0.00002 0.00005 -3.14151 3.13818 0.00519 0.00593 -3.12706 -3.13818 -0.00520 -0.00593 3.12705 -3.14159 0.00000 -0.00001 3.14157 3.14129 0.00016 -0.00032 -3.14145 0.00000 3.14159 -3.14159 -0.00001 3.14159 0.00000 0.00000 -3.14158 0.00006 -3.14156 -3.14156 0.00001 -0.00231 -3.13581 3.13055 -0.00295 0.00231 3.13581 -3.13054 0.00296 -3.14131 0.00031 -0.00017 3.14145 -0.00123 -3.13463 3.13223 -0.00116 0.00123 3.13463 -3.13224 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000070 0.002280 0.000447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.279617e-06 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 18 5 6 9 7 8 13 34 35 7 10 8 11 12 14 16 17 13 23 18 24 15 25 15 19 26 27 20 28 21 29 19 30 22 31 22 32 33 1.2876 1.4058 1.4209 1.4549 1.3873 1.3467 1.3888 1.0163 1.0165 1.447 1.4123 1.4766 1.3884 1.4255 1.4507 1.4128 1.4128 1.4197 1.0942 1.4623 1.0933 1.3942 1.0941 1.4361 1.3753 1.0948 1.0958 1.4133 1.095 1.4133 1.095 1.4829 1.0958 1.4149 1.0952 1.4149 1.0952 1.0954 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 5 5 6 7 13 13 34 2 2 7 2 2 8 3 3 5 3 3 6 2 2 16 5 5 13 6 6 18 7 7 15 4 4 10 8 8 19 12 12 13 9 9 20 9 9 21 1 1 11 14 14 18 16 16 22 17 17 22 20 20 21 2 2 2 3 4 4 4 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 6 9 9 8 34 35 35 7 10 10 8 11 11 5 12 12 6 14 14 16 17 17 13 23 23 18 24 24 15 25 25 10 15 15 19 26 26 13 27 27 20 28 28 21 29 29 11 19 19 18 30 30 22 31 31 22 32 32 21 33 33 121.6538 119.6097 118.7365 118.3975 120.6951 121.0893 118.2156 117.6169 122.1576 120.2256 116.0386 123.0521 120.9093 122.7112 118.9121 118.3767 123.5821 118.6729 117.745 119.5886 119.5891 120.8202 120.1546 120.108 119.7374 121.5008 121.8749 116.6242 121.5993 116.9052 121.4955 120.418 119.6881 119.8939 121.4116 116.124 122.4644 119.7499 120.6044 119.6457 119.4662 119.5279 121.0039 119.4663 119.5278 121.0039 122.297 120.9889 116.7141 121.7192 121.8919 116.389 120.1143 119.7263 120.1578 120.1142 119.7262 120.1579 120.0181 119.9901 119.9901 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 9 9 5 5 9 9 5 5 6 6 8 8 7 7 34 34 35 35 2 2 10 10 2 2 7 7 2 2 11 11 2 2 8 8 3 3 5 5 3 3 6 6 2 2 17 17 2 2 16 16 5 5 23 23 6 6 24 24 7 7 25 25 4 4 10 10 8 8 26 26 9 9 28 28 9 9 29 29 1 1 11 11 16 16 31 31 17 17 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 5 5 5 5 6 6 6 6 9 9 9 9 7 7 8 8 13 13 13 13 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 7 10 7 10 8 11 8 11 16 17 16 17 5 12 6 14 10 15 10 15 3 12 3 12 13 23 13 23 3 14 3 14 18 24 18 24 15 25 15 25 19 26 19 26 20 28 20 28 21 29 21 29 4 15 4 15 1 19 1 19 13 27 13 27 12 27 12 27 18 30 18 30 22 31 22 31 22 32 22 32 14 30 14 30 21 33 21 33 20 33 20 0.001 -179.9984 -179.9981 0.0025 -0.0036 -180.0032 179.9955 -0.0041 90.2562 -90.2703 -89.7429 89.7306 -0.0017 -180.001 -0.0013 -180.0016 -179.9903 0.012 -0.0065 179.9959 0.0019 180.0012 -179.9987 0.0006 -180.0002 0.0011 0.0005 -179.9982 0.0039 180.0042 180.0035 0.0037 180.0029 0.001 0.0034 180.0015 179.9984 -0.0012 -0.001 179.9995 179.997 -0.0044 -0.0033 -180.0046 179.7836 0.2928 0.3167 -179.1741 -179.7836 -0.2931 -0.3167 179.1738 -179.9989 -0.0013 -0.0002 179.9975 179.9988 -0.0104 0.0005 -180.0087 0.0002 179.9993 -180.0003 -0.0012 179.9986 -0.0005 0.0009 -179.9982 -0.0042 -180.0018 -180.0028 -0.0003 -0.1249 -179.6551 179.3582 -0.172 0.1248 179.6554 -179.3579 0.1727 -179.9982 -0.0005 0.0109 180.0086 -0.0631 -179.6022 179.4651 -0.074 0.0631 179.6022 -179.4655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 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8.678425 8.699040 8.556951 2.520387 5.021776 8.558592 0.000000 6.829024 4.650974 7.292229 6.845462 5.419335 5.405162 6.725788 6.735562 3.433127 5.294861 5.277154 7.694994 6.497966 7.718753 7.614623 3.927003 2.175263 6.501855 7.630148 3.444198 1.095164 2.181365 4.512327 4.511822 8.678600 8.699107 8.557214 5.021778 2.520388 8.558472 4.350618 0.000000 7.364944 5.368484 8.217756 7.373223 6.189412 6.174085 7.603462 7.614509 3.913575 5.941269 5.924342 8.579378 7.166726 8.604454 8.410178 3.442632 3.442632 7.167640 8.428623 2.179778 2.179778 1.095423 4.987375 4.986161 9.615473 9.637290 9.349435 4.355915 4.355916 9.351104 2.512664 2.512665 0.000000 10.656058 5.806526 6.195267 1.016337 4.548269 7.016255 4.834583 7.108919 6.141486 3.361675 8.263036 4.030612 2.098271 8.499230 2.645412 6.535355 6.535633 9.503110 9.544427 7.257404 7.257655 7.592735 3.690634 8.484086 4.766842 8.774171 2.444589 6.570810 6.571302 10.578753 7.804242 7.804651 8.351521 0.000000 9.890371 5.037754 6.229521 1.016488 4.059683 6.401149 4.852815 6.851991 4.988952 2.656182 7.483959 4.543855 2.102364 8.299760 3.372948 5.265028 5.265275 8.846759 9.152668 5.771407 5.771633 6.008517 2.461155 7.498654 5.512475 8.782906 3.692746 5.468606 5.469030 10.233845 6.312428 6.312789 6.693469 1.744438 0.000000 0.3526263 0.2611981 0.1586509 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= 241 241 241 241 241 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 11117 LenP2D= 36217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.39D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -931.592360610586 -931.586530400278 0.005830210308 -931.379260618251 0.207269782027 -931.685171615993 -0.305910997743 -931.886377589887 -0.201205973893 -931.945570045952 -0.059192456065 -931.961583020913 -0.016012974962 -931.965069169816 -0.003486148903 -931.965818877777 -0.000749707960 -931.965899865505 -0.000080987728 -931.965906759107 -0.000006893602 -931.965853509911 0.000053249195 -931.965845988026 0.000007521885 -931.965854399491 -0.000008411465 -931.965854367562 0.000000031930 -931.965854572838 -0.000000205276 -931.965854583677 -0.000000010839 -931.965854584446 -0.000000000769 -931.965854584623 -0.000000000176 -931.965854584645 -0.000000000023 -931.965854584639 0.000000000007 -931.965854585 21 9.281888754196e+02 -5.449886668265e+03 1.949240000899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.92284759e+00 1.09165486e+00 2.97149214e-03 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 8 7 7 7 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 0.079737608 0.047188892 0.000024824 -0.001968147 -0.002062578 -0.000003899 -0.023585214 -0.012529829 0.000005069 0.004302872 -0.001809290 0.000019711 0.007476196 0.007154050 -0.000000124 -0.025476301 -0.014428410 0.000011906 0.004406752 -0.011008481 -0.000006025 0.033218375 0.014258915 -0.000017016 0.000581749 -0.016753676 0.000000707 0.003711312 -0.000603673 -0.000002885 0.022658250 0.009744832 -0.000010272 0.012306793 -0.006185424 -0.000005615 -0.010208533 -0.001350280 -0.000013220 -0.035490462 -0.013344734 0.000012803 -0.010020786 0.006898217 0.000007922 0.000580143 -0.005783921 0.003593465 0.000575191 -0.005783326 -0.003590954 -0.071900175 -0.044986450 -0.000035024 0.024428141 0.018126584 -0.000006214 -0.000487193 0.006667120 0.010324576 -0.000502511 0.006669712 -0.010322246 -0.000577353 0.011156240 -0.000001023 -0.000912427 0.004689150 -0.000001486 -0.001894430 0.003337457 0.000007922 0.002058257 0.000959876 -0.000000783 -0.001162343 -0.000874054 0.000002275 -0.005847196 -0.002656723 0.000001082 0.000206948 -0.002795053 0.001663940 0.000205436 -0.002796175 -0.001665115 0.003209977 -0.002600350 0.000003486 -0.000093841 0.001819897 0.002964306 -0.000098654 0.001819474 -0.002963954 -0.000158632 0.003940809 0.000000177 -0.009215864 -0.008557376 0.000003166 -0.000063938 0.012478578 -0.000001480 0.079737608 0.015005450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.977279288871 -931.977265757263 0.000013531608 -931.977239748818 0.000026008445 -931.977296413403 -0.000056664585 -931.977362541794 -0.000066128390 -931.977363391347 -0.000000849553 -931.977363545050 -0.000000153703 -931.977363561286 -0.000000016237 -931.977363561747 -0.000000000461 -931.977363562028 -0.000000000281 -931.977363561997 0.000000000031 -931.977363562 11 9.273568207345e+02 -5.428976584279e+03 1.939235002711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.708252 -14.074241 -14.036641 -14.013360 -9.979457 -9.975804 -9.970010 -9.964590 -9.953755 -9.952378 -9.947309 -9.932569 -9.932545 -9.931439 -9.931324 -9.930932 -9.921275 -9.919855 -9.917863 -9.908209 -9.900937 -9.889339 -0.928346 -0.895624 -0.868920 -0.864101 -0.797869 -0.785497 -0.745483 -0.709761 -0.704900 -0.701331 -0.678527 -0.665627 -0.618487 -0.597262 -0.592011 -0.574268 -0.554526 -0.539211 -0.528619 -0.508016 -0.503289 -0.484327 -0.466656 -0.455634 -0.440141 -0.440020 -0.424297 -0.406933 -0.405453 -0.403534 -0.400541 -0.393930 -0.385017 -0.384062 -0.361077 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0.593626 0.598582 0.607486 0.621369 0.624369 0.628294 0.638817 0.648531 0.669303 0.677691 0.693686 0.699246 0.705618 0.720905 0.741325 0.755312 0.780904 0.786727 0.787529 0.810226 0.820532 0.861556 0.884663 0.895437 0.895941 0.899775 0.913040 0.924775 0.937517 0.962733 0.971705 0.993283 1.005680 1.018218 1.020600 1.035687 1.050317 1.063746 1.071056 1.102426 1.126661 1.139253 1.145405 1.148616 1.157273 1.180176 1.204159 1.212029 1.243208 1.324562 1.326717 1.345549 1.381120 1.450742 1.465750 1.500123 1.532607 1.572856 1.740478 22.245375 22.337224 22.348500 22.509661 22.536538 22.545747 22.564859 22.573772 22.585168 22.612836 22.646432 22.648907 22.661723 22.696493 22.699724 22.748531 22.766329 22.768410 31.466114 31.559606 31.568443 41.599175 29.117901 22.044724 22.046695 22.045268 15.957314 15.954654 15.955362 15.954903 15.953379 15.956746 15.953301 15.953129 15.955704 15.955859 15.955936 15.956326 15.953962 15.954897 15.953123 15.953816 15.954355 15.952786 1.814737 2.578982 1.864458 1.939910 1.556272 1.602148 1.635752 1.662907 1.658458 1.614225 1.761114 1.709743 1.776995 1.536392 1.650447 1.456714 1.551907 1.495221 1.488024 1.358654 1.371351 1.471020 1.448896 1.515978 1.317611 1.508877 1.392479 1.390033 1.537248 1.237915 1.172303 1.160723 1.408019 1.315415 1.588111 1.092904 1.179772 1.322632 1.351795 1.466757 1.279743 1.669116 1.438259 2.003811 1.395812 1.117020 1.233382 1.207181 1.439270 1.916247 1.495203 1.706082 2.374246 1.841670 1.472583 1.387359 1.530379 1.660580 1.545327 1.934842 1.280144 1.493319 1.648865 1.330822 1.428591 1.891526 1.576676 1.171453 1.432085 1.215402 1.518998 1.427480 1.500086 1.429826 1.523576 1.520904 1.620875 1.660709 1.661957 1.496556 1.575987 1.209141 0.972370 1.376889 1.092949 2.086306 1.127738 1.507157 1.823666 1.282869 1.457598 1.548651 1.332535 1.982062 1.499953 1.276009 1.606323 1.293016 2.017189 1.476050 1.388165 1.436394 1.998455 1.887046 1.662070 1.416795 1.837254 2.010715 1.486236 1.999137 1.769382 1.980302 1.534972 1.680097 2.181923 1.992622 1.698385 1.928919 1.671478 2.027032 2.088943 2.242578 2.295943 1.983455 2.505551 2.290478 1.604208 1.906164 2.270781 1.617725 2.514138 2.071122 1.794450 2.436393 1.682251 2.755625 2.237725 1.604188 1.604218 1.534907 2.172474 2.280237 2.045139 3.063815 2.312157 2.590021 2.924128 2.007957 2.638242 2.187073 3.166998 2.375697 2.090920 1.956956 3.061120 2.499581 2.130468 2.192123 2.210595 2.214920 2.653828 2.646325 2.403011 2.550230 2.812938 3.128987 2.961337 2.637516 2.895967 2.722896 2.694842 2.779088 2.828996 2.818460 2.920164 2.789912 3.103999 2.996840 2.956473 2.880103 2.782039 2.803830 2.713790 2.783892 2.936512 3.032413 2.507826 2.756480 2.667675 2.652560 2.842753 2.676079 2.684008 2.858021 2.734437 3.328741 2.949915 3.119032 3.022817 4.118852 4.375661 5.188064 57.411636 57.410613 57.412986 57.406930 57.406212 57.411631 57.407410 57.398452 57.411727 57.393620 57.396280 57.395954 57.399942 57.400580 57.401849 57.382610 57.383107 57.381809 80.071085 80.069162 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85916 0.97430 0.86927 1.11105 1.26564 0.97987 0.28932 0.40907 0.37739 1.15911 0.83102 0.81095 0.78553 0.97106 0.96331 1.16390 0.08343 0.12054 0.43689 1.15980 0.83018 0.88942 0.78270 0.93100 1.16328 0.81354 -0.12841 0.24750 0.27936 1.15903 0.83139 0.81270 0.76173 0.95940 0.98183 1.21195 0.19538 0.22394 0.55461 1.17437 0.81389 0.76745 0.30368 0.87221 0.91026 0.79542 -0.09839 -0.06938 0.19598 1.17439 0.81389 0.76732 0.30781 0.85506 0.91057 0.80667 -0.05675 -0.12140 0.21706 1.17427 0.81397 0.75734 0.38149 0.89022 0.88690 0.84020 -0.05249 0.13332 0.23424 1.17435 0.81389 0.76559 0.41755 0.91315 0.88671 0.78847 -0.06386 0.14317 0.21773 1.17436 0.81397 0.75974 0.38950 0.83080 0.79956 0.94594 0.25730 -0.13271 -0.16284 1.17419 0.81409 0.73537 0.56539 0.88823 0.92911 0.85699 0.13143 0.16537 0.27686 1.17428 0.81401 0.74230 0.56725 0.89114 0.93965 0.81826 0.06435 0.20163 0.26609 1.17440 0.81399 0.75656 0.56447 0.91704 0.95347 0.73678 -0.00108 0.17350 0.22416 1.17445 0.81401 0.77085 0.32956 0.85465 0.93234 0.76214 -0.11380 -0.26735 0.18285 1.17440 0.81399 0.75676 0.54577 0.91110 0.95138 0.74876 -0.01135 0.15838 0.23676 1.17430 0.81415 0.74355 0.55156 0.93493 0.88900 0.81473 0.19507 0.05786 0.27106 1.17440 0.81402 0.75515 0.53777 0.75497 0.92539 0.93152 0.22543 0.05322 0.17069 1.17440 0.81402 0.75515 0.53777 0.75497 0.92537 0.93154 0.22543 0.05317 0.17073 1.17455 0.81394 0.78502 0.34277 0.87807 0.90095 0.72090 0.05963 -0.00221 0.19251 1.17446 0.81399 0.75980 0.56446 0.95025 0.90880 0.72898 0.11274 0.06641 0.23777 1.17442 0.81415 0.75638 0.53076 0.75008 0.91530 0.93758 0.24244 0.01055 0.08011 1.17442 0.81415 0.75638 0.53076 0.75008 0.91531 0.93757 0.24245 0.01060 0.08005 1.17443 0.81416 0.75676 0.54365 0.74554 0.94459 0.90871 0.23860 0.13482 -0.02873 0.51182 0.23196 0.50944 0.21368 0.51176 0.22549 0.51162 0.22935 0.51376 0.25775 0.51229 0.22138 0.51229 0.22138 0.51056 0.23596 0.51448 0.24933 0.51448 0.24933 0.51468 0.24958 0.49380 0.18885 0.49375 0.18955 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 O N N N 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 -0.267620 -0.325730 0.031631 -0.691957 0.334533 0.325387 -0.059462 -0.056747 0.324379 -0.537029 -0.478965 -0.313291 0.560287 -0.285951 -0.446221 -0.342553 -0.342553 0.133870 -0.317665 -0.211766 -0.211765 -0.232529 0.256218 0.276879 0.262753 0.259026 0.228497 0.266334 0.266338 0.253480 0.236195 0.236196 0.235743 0.317350 0.316708 0.00000 -4.27535159e+00 1.03052324e+00 3.23458245e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.8669 2.6193 0.0082 11.1781 -130.9136 -110.6938 -124.8533 -6.2296 0.0088 0.0039 -8.7601 11.4598 -2.6997 -6.2296 0.0088 0.0039 -346.0925 57.4638 0.1806 -9.6586 -67.7010 0.3311 12.5168 24.8871 0.0664 0.0580 -4635.6327 -3306.6871 -355.3923 -103.5940 1.3931 -24.5209 -0.1640 1.6214 -0.1785 -1294.7603 -945.0048 -648.7102 0.0431 0.4361 -13.0734 0 -931.9773636 9.89E-9 1.213E-4 -6.5128911,8.5200783,-2.0071872,-4.6315185,0.0065176,0.0028868 C01 [X(C18H13N3O1)] -4.2753516 1.0305232 0.0032346 @ 0.000161702 0.000128921 -0.000005788 0.000150495 -0.000103554 0.000001393 -0.000038170 -0.000003692 0.000001435 0.000023450 -0.000032287 0.000004017 -0.000265878 -0.000111028 -0.000000214 0.000248117 0.000039394 -0.000000474 0.000419052 0.000084130 -0.000000456 -0.000386645 0.000050670 -0.000002361 0.000006930 0.000387532 -0.000001082 -0.000101383 0.000039547 0.000000141 -0.000287721 0.000078563 -0.000005706 -0.000288960 0.000077009 0.000001042 0.000190770 0.000158218 -0.000003200 0.000338169 -0.000070202 0.000001541 0.000178367 -0.000246647 0.000000107 0.000027114 -0.000117471 0.000056460 0.000026966 -0.000117201 -0.000056267 -0.000348822 -0.000180672 0.000021937 -0.000162651 -0.000141587 -0.000008009 0.000003419 -0.000031379 -0.000130582 0.000003702 -0.000031374 0.000130595 -0.000007564 -0.000023232 0.000000024 -0.000007703 -0.000051122 0.000000345 0.000096063 -0.000013857 -0.000001507 -0.000018807 -0.000039567 -0.000000073 -0.000005481 0.000011167 0.000000042 0.000097293 0.000045992 0.000000296 -0.000003841 0.000069739 -0.000036262 -0.000003836 0.000069703 0.000036272 -0.000061779 0.000064871 -0.000001019 -0.000001526 0.000003622 -0.000022821 -0.000001380 0.000003628 0.000022822 0.000008609 -0.000046538 0.000000027 0.000071841 0.000163780 -0.000001844 -0.000059910 -0.000115078 -0.000000832 274.21209999999985 AuxInfo=1/0/N:22,20,21,16,17,15,19,12,14,10,11,13,9,18,7,8,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:35O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s5;s6;s7;s4s10;s8;s12s13;s9;s9;s1s11;s14s18;s16;s17;s20s21;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000233296 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:22,20,21,16,17,15,19,12,14,10,11,13,9,18,7,8,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:35O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s5;s6;s7;s4s10;s8;s12s13;s9;s9;s1s11;s14s18;s16;s17;s20s21;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9787.inp" -scrdir="/scratch/" chk=000233296-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 000233296 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 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| 0.000435 0.000124 0.002743 0.000851 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.659771e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1630.4074094661 246 580 246 75 75 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 35 35 35 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 0 274.21209999999985 AuxInfo=1/0/N:22,20,21,16,17,15,19,12,14,10,11,13,9,18,7,8,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:35O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s5;s6;s7;s4s10;s8;s12s13;s9;s9;s1s11;s14s18;s16;s17;s20s21;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.878150 0.000000 5.544062 2.849393 0.000000 9.777451 4.903629 5.629142 0.000000 6.119774 1.405821 2.487501 3.724629 0.000000 3.665128 1.420899 2.488668 6.173873 2.468164 0.000000 6.359616 2.440477 1.387250 4.242710 1.446960 2.823169 0.000000 4.198487 2.457882 1.346660 6.411351 2.809839 1.476565 2.348381 0.000000 5.139268 1.454926 4.304293 5.148757 2.472717 2.474593 3.781774 3.799692 0.000000 7.343089 2.466665 3.762242 2.437423 1.412302 3.770047 2.479063 4.220715 2.877216 0.000000 2.410087 2.469539 3.736682 7.372151 3.751546 1.388424 4.210424 2.492822 2.879829 4.935916 0.000000 7.758234 3.735834 2.422558 3.710857 2.467081 4.248628 1.425532 3.646708 4.939586 2.835631 5.635948 0.000000 8.571699 3.755523 4.240650 1.388797 2.454535 4.922271 2.853986 5.046444 4.296904 1.419744 6.189849 2.448154 0.000000 3.660652 3.776315 2.406767 7.836530 4.260361 2.505790 3.676781 1.450652 4.979541 5.671365 2.866603 4.829001 6.461178 0.000000 8.747584 4.249989 3.709379 2.442718 2.845051 5.110635 2.461468 4.809154 5.157409 2.471947 6.479429 1.394226 1.436127 6.098379 0.000000 5.533885 2.478418 5.150476 5.545821 3.335053 3.329971 4.618107 4.632604 1.412761 3.516862 3.511342 5.695938 4.858486 5.729801 5.808834 0.000000 5.533549 2.478424 5.150542 5.546034 3.335170 3.329880 4.618215 4.632602 1.412763 3.517042 3.511104 5.696080 4.858692 5.729785 5.809018 2.457024 0.000000 1.287613 3.809592 4.256999 8.658363 4.954859 2.487555 5.093533 2.911067 4.342104 6.242409 1.462343 6.482544 7.407726 2.496973 7.504464 4.889290 4.889023 0.000000 2.413137 4.276044 3.669227 8.802230 5.102956 2.857912 4.812733 2.464811 5.189616 6.496522 2.507427 6.072969 7.462247 1.375265 7.272313 5.835122 5.835020 1.482922 0.000000 6.256002 3.770514 6.531098 6.262041 4.601246 4.591551 5.955066 5.968609 2.440832 4.532143 4.522899 6.973389 5.821650 7.004276 6.934434 1.413299 2.831861 5.839966 6.959381 0.000000 6.255706 3.770520 6.531152 6.262231 4.601333 4.591486 5.955151 5.968609 2.440834 4.532284 4.522715 6.973506 5.821824 7.004265 6.934589 2.831862 1.413300 5.839744 6.959297 2.450941 0.000000 6.588218 4.273080 7.122386 6.591034 5.118675 5.107513 6.522089 6.535709 2.818163 4.962760 4.952573 7.531721 6.247984 7.562182 7.433877 2.450721 2.450721 6.262204 7.459059 1.414923 1.414922 0.000000 7.480718 2.720377 4.658784 2.677133 2.177700 4.136755 3.472773 4.892346 2.532199 1.094234 5.090653 3.929827 2.180414 6.323153 3.462941 2.996117 2.996278 6.497905 6.977862 3.749370 3.749499 4.074236 0.000000 2.642613 2.753273 4.653974 7.534978 4.152408 2.173997 4.903533 3.498707 2.569127 5.123243 1.093317 6.310740 6.480083 3.958963 6.984746 3.018883 3.018553 2.183290 3.486847 3.762455 3.762191 4.084565 5.041586 0.000000 8.142493 4.591900 2.602276 4.613789 3.443847 4.850063 2.154214 3.944426 5.891210 3.929139 6.205477 1.094068 3.453294 4.879397 2.175928 6.653824 6.653953 6.854896 6.215046 7.971450 7.971560 8.554957 5.023374 6.995950 0.000000 4.576601 4.623409 2.586495 8.213257 4.852614 3.479681 3.970736 2.168339 5.923508 6.230180 3.959983 4.877584 6.824462 1.094835 6.236144 6.681796 6.681844 3.506680 2.169435 7.997642 7.997683 8.581023 7.001074 5.052849 4.680439 0.000000 9.796103 5.345833 4.589491 2.678093 3.940833 6.179519 3.455321 5.777824 6.226884 3.461199 7.555743 2.168047 2.195501 6.996254 1.095846 6.835486 6.835673 8.540786 8.225162 7.917610 7.917773 8.406830 4.363701 8.078880 2.523726 7.017633 0.000000 5.606366 2.689028 4.940884 5.639100 3.384124 3.374388 4.475507 4.483523 2.172469 3.670379 3.652808 5.509918 4.888115 5.533757 5.693589 1.094961 3.442893 4.905792 5.705068 2.188740 3.926676 3.449240 3.363059 3.369333 6.400006 6.419680 6.691351 0.000000 5.605774 2.689036 4.941003 5.639475 3.384329 3.374225 4.475704 4.483515 2.172469 3.670686 3.652397 5.510179 4.888481 5.533724 5.693922 3.442891 1.094960 4.905315 5.704878 3.926674 2.188742 3.449239 3.363315 3.368803 6.400244 6.419765 6.691692 4.336370 0.000000 2.635736 5.371416 4.568686 9.860199 6.178028 3.952470 5.797583 3.470919 6.252369 7.578016 3.483818 6.991198 8.508095 2.164332 8.242339 6.852842 6.852756 2.200946 1.095755 7.929934 7.929861 8.417804 8.073233 4.366860 7.021529 2.541861 9.157248 6.695372 6.695211 0.000000 6.829502 4.650968 7.292147 6.845158 5.419208 5.405260 6.725657 6.735564 3.433126 5.294651 5.277433 7.694809 6.497695 7.718773 7.614377 2.175263 3.927002 6.502209 7.630284 1.095164 3.444197 2.181364 4.512140 4.512211 8.678425 8.699040 8.556952 2.520387 5.021776 8.558591 0.000000 6.829023 4.650974 7.292229 6.845461 5.419335 5.405162 6.725787 6.735562 3.433127 5.294861 5.277154 7.694994 6.497965 7.718753 7.614622 3.927002 2.175263 6.501855 7.630148 3.444198 1.095164 2.181365 4.512327 4.511822 8.678600 8.699107 8.557214 5.021777 2.520388 8.558472 4.350618 0.000000 7.364943 5.368484 8.217756 7.373223 6.189412 6.174085 7.603461 7.614509 3.913575 5.941269 5.924341 8.579379 7.166726 8.604454 8.410177 3.442631 3.442632 7.167640 8.428624 2.179778 2.179777 1.095422 4.987375 4.986161 9.615473 9.637290 9.349435 4.355915 4.355916 9.351103 2.512663 2.512665 0.000000 10.656058 5.806526 6.195266 1.016337 4.548268 7.016255 4.834582 7.108919 6.141486 3.361674 8.263035 4.030612 2.098270 8.499229 2.645412 6.535355 6.535632 9.503110 9.544426 7.257404 7.257655 7.592734 3.690634 8.484085 4.766842 8.774171 2.444589 6.570810 6.571301 10.578753 7.804242 7.804650 8.351520 0.000000 9.890371 5.037755 6.229521 1.016488 4.059683 6.401150 4.852815 6.851991 4.988952 2.656183 7.483959 4.543855 2.102363 8.299760 3.372949 5.265028 5.265275 8.846759 9.152669 5.771407 5.771633 6.008517 2.461155 7.498653 5.512475 8.782906 3.692746 5.468606 5.469030 10.233845 6.312428 6.312789 6.693469 1.744437 0.000000 C18H13N3O 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 0 274.21209999999985 AuxInfo=1/0/N:22,20,21,16,17,15,19,12,14,10,11,13,9,18,7,8,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:35O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s5;s6;s7;s4s10;s8;s12s13;s9;s9;s1s11;s14s18;s16;s17;s20s21;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3526263 0.2611982 0.1586509 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= 12561 NPrTT= 65481 LenC2= 11117 LenP2D= 36217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.39D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -931.604592784945 -931.576900607434 0.027692177512 -931.401857868231 0.175042739202 -930.186828762855 1.215029105376 -930.186687983017 0.000140779838 -929.281090930383 0.905597052634 -930.325209802496 -1.044118872113 -921.085019180645 9.240190621851 -931.104233667656 -10.019214487011 -931.813822295182 -0.709588627527 -931.909737480800 -0.095915185618 -931.955154322855 -0.045416842055 -931.973849476990 -0.018695154135 -931.976970090311 -0.003120613320 -931.977316953075 -0.000346862765 -931.977363055009 -0.000046101934 -931.977368395264 -0.000005340255 -931.977371105015 -0.000002709751 -931.977372015016 -0.000000910002 -931.977372079518 -0.000000064502 -931.977372081726 -0.000000002208 -931.977372082123 -0.000000000397 -931.977372082143 -0.000000000020 -931.977372082113 0.000000000030 -931.977372082 24 9.273567150650e+02 -5.428976367067e+03 1.939234870454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062707. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.37D+03 5.93D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.52D+03 8.94D+00. 105 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 8.00D+00 2.50D-01. 105 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 8.78D-03 1.11D-02. 93 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.12D-06 1.35D-04. 22 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.58D-10 1.93D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.16D-14 1.21D-08. 1 vectors produced by pass 7 Test12= 1.28D-14 1.00D-09 XBig12= 5.46D-17 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 539 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.531 6.699 246.817 -0.001 -0.003 121.160 1400.560 118.627 494.453 -0.013 -0.011 233.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3697.700S 2017-12-19T20:24:34.000+01:00 -18.70825 -14.07424 -14.03664 -14.01337 -9.97946 -9.97581 -9.97001 -9.96459 -9.95376 -9.95238 -9.94731 -9.93257 -9.93254 -9.93144 -9.93132 -9.93093 -9.92128 -9.91986 -9.91787 -9.90821 -9.90094 -9.88934 -0.92835 -0.89562 -0.86892 -0.86410 -0.79787 -0.78550 -0.74548 -0.70976 -0.70490 -0.70133 -0.67853 -0.66563 -0.61849 -0.59726 -0.59201 -0.57427 -0.55453 -0.53921 -0.52862 -0.50802 -0.50329 -0.48433 -0.46666 -0.45563 -0.44014 -0.44002 -0.42430 -0.40693 -0.40545 -0.40353 -0.40054 -0.39393 -0.38502 -0.38406 -0.36108 -0.35794 -0.34493 -0.34454 -0.33631 -0.33313 -0.32659 -0.31615 -0.31335 -0.31029 -0.28853 -0.25448 -0.25175 -0.24398 -0.23304 -0.21843 -0.19842 -0.17320 -0.16652 -0.11159 -0.06667 -0.06385 -0.05010 -0.03336 -0.02018 0.01835 0.03612 0.06667 0.06771 0.08009 0.08866 0.09334 0.10565 0.11234 0.11923 0.12653 0.12856 0.13259 0.13419 0.13666 0.14438 0.15018 0.15741 0.16648 0.17557 0.18086 0.18790 0.19435 0.20120 0.20457 0.21511 0.22545 0.23375 0.23956 0.24547 0.25783 0.26144 0.26889 0.26913 0.27589 0.28068 0.28577 0.29578 0.29786 0.30757 0.31517 0.31816 0.32351 0.32741 0.32948 0.33435 0.34073 0.34658 0.35209 0.35246 0.35741 0.36658 0.36928 0.36996 0.37362 0.37855 0.38154 0.39003 0.39241 0.40209 0.40481 0.41004 0.41074 0.42113 0.42189 0.42378 0.42813 0.44151 0.45217 0.45274 0.47234 0.47379 0.48146 0.49696 0.50042 0.50710 0.51535 0.51896 0.52530 0.54090 0.56109 0.56672 0.57936 0.59233 0.59363 0.59859 0.60749 0.62136 0.62438 0.62829 0.63882 0.64853 0.66930 0.67769 0.69369 0.69925 0.70562 0.72090 0.74132 0.75531 0.78090 0.78672 0.78753 0.81023 0.82053 0.86156 0.88466 0.89544 0.89594 0.89978 0.91305 0.92477 0.93751 0.96273 0.97171 0.99328 1.00570 1.01822 1.02062 1.03571 1.05031 1.06375 1.07109 1.10242 1.12669 1.13925 1.14541 1.14861 1.15728 1.18018 1.20416 1.21203 1.24321 1.32455 1.32672 1.34555 1.38112 1.45074 1.46575 1.50013 1.53260 1.57285 1.74048 22.24537 22.33722 22.34850 22.50966 22.53654 22.54574 22.56486 22.57377 22.58517 22.61284 22.64643 22.64891 22.66172 22.69649 22.69972 22.74853 22.76633 22.76841 31.46611 31.55960 31.56844 41.59917 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 O N N N 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 -0.267616 -0.325619 0.031662 -0.691939 0.334423 0.325296 -0.059527 -0.056750 0.324288 -0.536936 -0.478947 -0.313281 0.560322 -0.285969 -0.446266 -0.342524 -0.342524 0.133891 -0.317677 -0.211763 -0.211761 -0.232534 0.256217 0.276895 0.262752 0.259027 0.228501 0.266337 0.266342 0.253483 0.236197 0.236199 0.235747 0.317347 0.316706 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 O N N N C C C C C C C C C C C C C C C C C C -0.267616 -0.325619 0.031662 -0.057886 0.334423 0.325296 -0.059527 -0.056750 0.324288 -0.280718 -0.202052 -0.050529 0.560322 -0.026941 -0.217765 -0.076187 -0.076181 0.133891 -0.064195 0.024434 0.024437 0.003214 0.00000 -4.23754993e+00 1.17652941e+00 2.60728761e-04 4.16530830e+02 6.69935481e+00 2.46816730e+02 -1.45740329e-03 -3.19083271e-03 1.21159667e+02 -7.6241 -0.0005 0.0007 0.0008 6.2163 8.8650 39.7607 41.0854 59.8899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6997 41.0493 59.8898 70.3830 84.3854 158.3597 168.7281 192.7981 217.1649 238.4073 271.3353 309.7349 335.9351 348.6596 402.3617 406.5500 415.5167 427.2810 428.0956 447.6594 464.3341 466.0974 488.7710 527.6844 540.7323 586.2533 600.7194 613.7937 621.2646 624.3151 653.8333 681.2840 700.2868 734.6100 742.8867 765.3518 783.5705 796.0323 816.5649 827.3541 848.0832 856.3146 857.0327 867.4927 873.4081 919.8926 932.7480 959.1785 978.3027 979.9506 983.7254 989.8756 1001.4830 1022.9374 1049.1882 1076.4035 1099.1957 1124.9330 1153.2752 1174.3433 1180.8747 1207.0781 1236.6074 1246.1885 1270.9696 1291.7029 1303.8360 1311.0836 1345.6920 1367.5266 1376.1700 1388.0895 1424.1087 1436.9981 1452.3532 1479.7066 1486.2236 1501.8026 1530.1701 1549.5825 1551.7758 1594.3156 1605.6777 1612.0151 1642.8634 1649.7147 3134.0698 3135.9135 3142.1053 3142.5994 3149.1088 3153.1379 3161.6107 3165.7416 3169.0063 3170.7089 3173.0938 3557.5252 3697.8684 3.8872 5.8898 5.4459 5.3680 4.5897 6.0496 5.9223 5.1390 4.8515 4.4063 6.3140 4.8717 4.8223 7.5424 3.7315 2.8017 1.1449 4.4441 2.3123 1.6276 2.7959 7.3718 4.0869 4.9619 4.6519 6.8530 5.9394 6.1031 3.9267 6.4227 3.4407 6.8932 2.0304 3.2377 2.3887 3.1748 6.1507 3.1053 1.5820 1.5492 1.4629 5.6522 1.4934 1.7151 5.4917 2.5967 1.7467 1.3452 2.2928 1.3847 1.2985 5.8594 1.3409 2.1579 1.5665 1.5437 1.5098 1.7099 1.7594 1.0551 1.1352 2.1438 1.6822 2.0131 3.8732 2.2219 2.4788 1.3293 2.7954 4.3747 9.2696 3.9635 7.0458 2.1909 6.3257 2.4118 5.8788 4.5567 6.2665 7.7028 8.0669 6.4937 6.1704 6.4666 1.8750 2.1767 1.0853 1.0892 1.0868 1.0886 1.0910 1.0930 1.0973 1.0959 1.0946 1.0961 1.1018 1.0451 1.1041 0.0036 0.0058 0.0115 0.0157 0.0193 0.0894 0.0993 0.1125 0.1348 0.1476 0.2739 0.2754 0.3206 0.5402 0.3559 0.2728 0.1165 0.4780 0.2497 0.1922 0.3552 0.9436 0.5752 0.8140 0.8014 1.3877 1.2628 1.3547 0.8930 1.4749 0.8666 1.8851 0.5867 1.0294 0.7767 1.0957 2.2250 1.1594 0.6215 0.6248 0.6199 2.4420 0.6463 0.7604 2.4682 1.2946 0.8954 0.7292 1.2929 0.7835 0.7403 3.3827 0.7924 1.3304 1.0160 1.0538 1.0748 1.2749 1.3787 0.8573 0.9327 1.8403 1.5156 1.8419 3.6863 2.1842 2.4828 1.3463 2.9826 4.8202 10.3432 4.4995 8.4191 2.6655 7.8615 3.1113 7.6508 6.0552 8.6448 10.8975 11.4450 9.7251 9.3731 9.9007 2.9816 3.4904 6.2809 6.3107 6.3216 6.3344 6.3744 6.4026 6.4622 6.4711 6.4766 6.4927 6.5360 7.7933 8.8953 0.0297 0.1981 1.0489 0.0663 4.6248 0.2650 4.9740 0.3305 1.4805 1.6707 3.4218 2.8196 3.9346 0.1258 4.1400 0.3657 34.2327 15.2843 94.5626 145.9292 8.5184 34.9609 1.8072 0.0248 0.6281 2.2335 11.6023 0.9413 0.0704 7.1889 11.4149 0.1808 33.9286 0.7215 17.5188 0.6267 12.3847 6.0699 35.1642 13.6341 8.5871 19.9874 42.5469 49.7253 4.0960 5.0554 1.1977 0.2224 3.0591 0.0120 0.0395 2.4997 0.1294 9.9351 2.2715 11.4905 38.2366 50.0421 11.5928 0.0025 1.6940 20.6630 4.9101 10.3165 58.8854 17.8969 27.0074 0.0055 36.6285 143.2361 1.7273 9.5956 50.1269 7.5385 126.3684 46.0663 176.1284 8.8968 74.6502 185.8363 18.4666 3.0461 6.6339 575.5438 14.2794 388.2854 0.1563 13.8363 0.3988 3.7455 11.1538 16.8057 14.2818 21.4791 3.9248 11.1297 12.1204 181.4422 25.0261 8 7 7 7 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 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 -0.05 0.23 -0.01 0.01 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0.00 0.09 -0.06 0.00 0.01 0.06 0.00 0.06 0.10 0.00 0.01 -0.06 0.00 0.02 0.10 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.07 -0.10 0.00 0.03 -0.10 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.35 -0.01 0.00 0.11 0.06 0.00 0.11 -0.06 0.00 -0.02 0.06 0.00 -0.02 -0.06 0.00 0.01 0.12 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.01 -0.12 0.00 -0.32 0.00 0.00 -0.32 0.00 0.00 -0.52 -0.01 0.00 0.07 0.17 0.00 0.12 0.14 0.00 0.00 0.00 -0.19 0.00 0.00 0.24 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.15 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 0.15 0.00 0.00 0.13 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.18 0.00 0.11 0.09 0.00 -0.11 0.09 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.12 -0.05 0.00 -0.12 -0.05 0.00 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.18 0.00 0.00 -0.21 0.00 0.00 -0.11 0.00 0.00 -0.32 0.01 0.20 0.14 -0.01 -0.20 0.14 0.00 0.00 -0.23 0.01 0.21 -0.10 -0.01 -0.21 -0.10 0.00 0.00 -0.22 0.00 0.00 -0.26 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 0.00 -0.03 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