Gaussian 09 GINC-KIMIK2062 CBGUSER 000103432 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1801999999999 0 1 AuxInfo=1/0/N:15,10,11,13,14,7,8,9,12,6,4,5,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.1,14.1/rA:30SO1O1NNNCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s4s7;s7;s9;s9;s5;s10s12;s11s12;s1;s7;s7;s8;s8;s4;s10;s11;s13;s14;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9184.inp" -scrdir="/scratch/" chk=000103432.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000103432 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 3 4 15 8 20 6 12 28 29 30 8 9 16 17 18 19 10 11 13 21 14 22 13 14 23 24 25 26 27 1.4498 1.4503 1.7072 1.7783 1.4739 1.0285 1.3751 1.4105 1.0136 1.019 1.0193 1.5262 1.5092 1.0974 1.0982 1.095 1.0954 1.3859 1.3862 1.3949 1.0863 1.3949 1.0862 1.3948 1.3949 1.0867 1.0871 1.0908 1.0927 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 8 6 6 12 5 5 29 8 8 8 9 9 16 4 4 4 7 7 18 7 7 10 9 9 13 9 9 14 5 5 13 10 10 12 11 11 12 1 1 1 25 25 26 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 4 15 4 15 15 8 20 20 12 28 28 29 30 30 9 16 17 16 17 17 7 18 19 18 19 19 10 11 11 13 21 21 14 22 22 13 14 14 12 23 23 12 24 24 25 26 27 26 27 27 120.768 109.8162 107.9169 108.4989 107.3677 100.5574 119.2078 116.3723 113.4701 121.7589 118.1325 117.7985 108.5809 108.643 106.013 113.0693 109.3515 109.8898 109.4847 109.1974 105.5747 110.3763 108.8529 110.3162 109.5066 109.3397 108.4156 119.3595 119.3631 121.2774 119.3566 121.2828 119.3598 119.3581 121.1631 119.4786 120.0162 119.995 119.9888 120.0137 117.9138 122.0708 120.0053 119.2752 120.7195 109.8855 107.7035 108.9734 109.3427 111.329 109.5322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 20 20 20 12 12 28 28 6 6 28 28 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 7 7 11 11 7 7 10 10 9 9 21 21 9 9 22 22 5 5 14 14 5 5 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 8 20 8 20 8 20 25 26 27 25 26 27 25 26 27 7 18 19 7 18 19 29 30 29 30 13 14 13 14 4 18 19 4 18 19 4 18 19 10 11 10 11 10 11 13 21 13 21 14 22 14 22 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 24 -167.1316 -25.2747 58.9249 -159.2183 -53.5665 88.2904 -179.806 -60.7812 57.9608 -48.1666 70.8582 -170.3998 65.1904 -175.7848 -57.0428 -149.8299 89.9565 -28.8844 67.2737 -52.9399 -171.7807 -156.0372 89.0932 41.6075 -73.2622 13.8846 -166.0807 176.2963 -3.6691 60.9806 -179.1994 -60.5456 -176.7545 -56.9345 61.7194 -61.3068 58.5131 177.167 -90.008 90.005 147.8016 -32.1854 32.6656 -147.3215 -179.9834 -0.3117 0.0034 179.6751 179.9906 -0.1491 0.0038 179.8642 -0.0079 179.5377 -179.6859 -0.1404 -0.0065 179.9554 -179.8692 0.0927 -179.9602 0.5137 0.0052 -179.5209 179.9674 0.006 0.002 -179.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 6972 LenP2D= 22542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.05D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00434 0.00512 0.00747 0.00970 0.01008 0.01284 0.01548 0.01630 0.01785 0.01978 0.02097 0.02151 0.02164 0.02183 0.02194 0.02219 0.02233 0.02256 0.03981 0.04835 0.05558 0.05663 0.06454 0.06582 0.08679 0.09096 0.09468 0.09759 0.09847 0.11925 0.12531 0.13139 0.13704 0.15289 0.15766 0.15893 0.15947 0.16008 0.16017 0.16046 0.16086 0.16134 0.16974 0.17130 0.21750 0.21995 0.22203 0.22331 0.23165 0.23648 0.24553 0.25032 0.25722 0.26223 0.28953 0.31819 0.33893 0.33984 0.34066 0.34438 0.34514 0.34658 0.34728 0.34746 0.35178 0.35232 0.35282 0.35835 0.38370 0.42271 0.42975 0.43496 0.44336 0.44740 0.45338 0.46213 0.46545 0.46996 0.47438 0.48077 0.52651 0.64626 0.88902 RFO step: Lambda=-2.14128501D-08. 1 2 0.00108276 0.00000049 0.00000040 0.00000026 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 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 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 3.07648 3.09234 3.59746 3.58420 2.82753 1.97215 2.65274 2.65246 1.92609 1.93931 1.94222 2.93004 2.88371 2.09673 2.09213 2.08834 2.09830 2.67686 2.68957 2.66757 2.07486 2.65398 2.07233 2.68792 2.69600 2.06931 2.07336 2.07455 2.07647 2.07385 2.12185 1.87464 1.89166 1.91552 1.87247 1.75205 1.96418 1.76256 1.93224 2.17565 2.01263 2.08550 1.98662 1.99335 1.98675 1.99845 1.85932 1.90699 1.93130 1.90931 1.85242 1.95288 1.88643 1.91432 1.91432 1.91910 1.87487 2.10568 2.12629 2.05111 2.12925 2.08058 2.07334 2.11804 2.09783 2.06718 2.12788 2.08562 2.06968 2.09293 2.09444 2.09581 2.10530 2.08952 2.08828 1.86012 1.84646 1.85018 1.96365 1.96227 1.96976 2.39762 0.33685 0.05756 -2.00321 -1.91034 2.31207 3.02264 -1.16696 0.92875 -0.94027 1.15331 -3.03416 1.06049 -3.12911 -1.03340 -2.23511 1.93852 -0.10052 -0.27720 -2.38676 1.85738 -1.24331 1.07914 2.04658 -1.91415 0.07541 -3.06604 3.06295 -0.07850 1.00369 3.09698 -1.12816 -3.13868 -1.04538 1.01266 -1.14454 0.94876 3.00680 -2.36407 0.79346 1.81778 -1.30787 -0.21709 2.94044 -3.11550 0.02044 0.01082 -3.13642 3.11980 -0.03891 -0.00633 3.11814 -0.00785 3.13866 3.13937 0.00270 -0.00104 3.12635 -3.12581 0.00159 -3.14132 -0.00465 0.00013 3.13680 -3.13752 0.01826 0.00421 -3.12320 -0.00004 0.00003 0.00003 0.00002 0.00004 -0.00001 0.00006 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00007 0.00020 0.00021 0.00008 0.00007 0.00010 -0.00005 -0.00001 0.00000 -0.00001 -0.00006 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00010 -0.00009 0.00001 0.00010 0.00012 -0.00008 -0.00012 -0.00005 0.00001 -0.00004 0.00013 0.00003 -0.00006 0.00007 -0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00002 -0.00014 -0.00008 0.00006 0.00007 0.00013 -0.00004 -0.00004 0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00015 -0.00007 0.00007 0.00013 -0.00005 0.00008 0.00025 0.00017 0.00033 0.00000 0.00017 0.00043 0.00046 0.00029 0.00042 0.00045 0.00028 0.00052 0.00055 0.00038 -0.00093 -0.00087 -0.00082 -0.00116 -0.00110 -0.00104 0.00015 0.00022 -0.00062 -0.00055 -0.00027 -0.00028 0.00052 0.00051 0.00048 0.00033 0.00041 0.00054 0.00039 0.00046 0.00054 0.00039 0.00046 -0.00001 -0.00003 -0.00005 -0.00006 -0.00009 -0.00010 -0.00009 -0.00011 -0.00007 -0.00010 0.00009 0.00013 0.00007 0.00011 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00004 -0.00003 0.00000 0.00007 0.00007 0.00008 0.00009 -0.00007 -0.00011 -0.00008 -0.00012 -0.00003 0.00002 0.00009 0.00003 0.00006 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00006 0.00001 0.00001 0.00000 -0.00009 -0.00001 -0.00003 -0.00007 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00007 0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00007 0.00013 -0.00004 0.00001 -0.00009 0.00006 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00005 0.00000 -0.00001 0.00004 0.00029 0.00040 0.00024 0.00034 0.00029 0.00039 0.00033 0.00034 0.00037 0.00032 0.00033 0.00037 0.00029 0.00030 0.00034 -0.00055 -0.00061 -0.00074 -0.00064 -0.00070 -0.00082 0.00047 0.00048 -0.00014 -0.00013 -0.00025 -0.00008 0.00038 0.00055 -0.00009 0.00004 0.00007 -0.00008 0.00005 0.00008 -0.00004 0.00009 0.00012 0.00018 0.00009 0.00015 0.00007 0.00015 0.00006 -0.00001 0.00001 0.00008 0.00009 -0.00001 0.00001 -0.00010 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00004 0.00011 0.00009 -0.00006 -0.00008 -0.00012 -0.00006 0.00005 0.00011 -0.00016 0.00009 0.00029 0.00024 0.00014 0.00004 0.00010 -0.00008 -0.00001 0.00001 -0.00002 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00008 0.00002 0.00009 0.00003 -0.00009 -0.00015 -0.00012 0.00003 -0.00002 0.00016 0.00002 -0.00006 0.00009 -0.00008 0.00005 -0.00002 0.00007 -0.00002 0.00002 -0.00021 0.00005 0.00002 0.00008 0.00005 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00012 -0.00012 0.00007 0.00012 -0.00001 0.00038 0.00064 0.00041 0.00068 0.00029 0.00055 0.00075 0.00079 0.00066 0.00074 0.00078 0.00065 0.00081 0.00085 0.00072 -0.00149 -0.00149 -0.00156 -0.00180 -0.00180 -0.00187 0.00062 0.00070 -0.00076 -0.00068 -0.00052 -0.00036 0.00090 0.00106 0.00039 0.00037 0.00048 0.00046 0.00044 0.00054 0.00050 0.00048 0.00058 0.00016 0.00006 0.00011 0.00000 0.00006 -0.00004 -0.00009 -0.00011 0.00001 -0.00001 0.00008 0.00013 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00004 0.00018 0.00017 0.00002 0.00001 -0.00019 -0.00016 -0.00004 -0.00001 3.07632 3.09243 3.59775 3.58445 2.82767 1.97219 2.65284 2.65238 1.92607 1.93931 1.94220 2.92998 2.88372 2.09674 2.09213 2.08833 2.09829 2.67689 2.68954 2.66755 2.07486 2.65399 2.07233 2.68795 2.69601 2.06931 2.07336 2.07454 2.07648 2.07385 2.12184 1.87460 1.89158 1.91554 1.87256 1.75208 1.96410 1.76241 1.93212 2.17568 2.01262 2.08566 1.98664 1.99329 1.98684 1.99837 1.85937 1.90697 1.93137 1.90928 1.85244 1.95267 1.88648 1.91434 1.91441 1.91915 1.87490 2.10567 2.12632 2.05109 2.12927 2.08056 2.07334 2.11806 2.09782 2.06718 2.12788 2.08564 2.06966 2.09294 2.09444 2.09579 2.10531 2.08952 2.08827 1.86016 1.84633 1.85006 1.96372 1.96239 1.96975 2.39799 0.33749 0.05797 -2.00253 -1.91006 2.31263 3.02339 -1.16617 0.92941 -0.93953 1.15409 -3.03351 1.06130 -3.12826 -1.03268 -2.23659 1.93704 -0.10208 -0.27900 -2.38856 1.85551 -1.24269 1.07985 2.04582 -1.91483 0.07489 -3.06640 3.06385 -0.07744 1.00408 3.09736 -1.12768 -3.13822 -1.04495 1.01320 -1.14404 0.94924 3.00739 -2.36391 0.79352 1.81789 -1.30787 -0.21703 2.94039 -3.11560 0.02033 0.01083 -3.13643 3.11987 -0.03878 -0.00636 3.11817 -0.00786 3.13866 3.13938 0.00271 -0.00100 3.12637 -3.12582 0.00154 -3.14114 -0.00448 0.00015 3.13681 -3.13771 0.01810 0.00417 -3.12321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.003687 0.001083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.455557e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 3 4 15 8 20 6 12 28 29 30 8 9 16 17 18 19 10 11 13 21 14 22 13 14 23 24 25 26 27 1.628 1.6364 1.9037 1.8967 1.4963 1.0436 1.4038 1.4036 1.0192 1.0262 1.0278 1.5505 1.526 1.1095 1.1071 1.1051 1.1104 1.4165 1.4233 1.4116 1.098 1.4044 1.0966 1.4224 1.4267 1.095 1.0972 1.0978 1.0988 1.0974 -DE/DX = 0.0|-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 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 2 2 2 3 3 4 1 1 8 6 6 12 5 5 29 8 8 8 9 9 16 4 4 4 7 7 18 7 7 10 9 9 13 9 9 14 5 5 13 10 10 12 11 11 12 1 1 1 25 25 26 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 4 15 4 15 15 8 20 20 12 28 28 29 30 30 9 16 17 16 17 17 7 18 19 18 19 19 10 11 11 13 21 21 14 22 22 13 14 14 12 23 23 12 24 24 25 26 27 26 27 27 121.5731 107.4091 108.384 109.7511 107.2845 100.3851 112.5394 100.9875 110.7094 124.6558 115.3154 119.4901 113.8247 114.2107 113.8325 114.5027 106.5309 109.2627 110.6554 109.3952 106.1359 111.8918 108.0847 109.6824 109.6827 109.9563 107.4223 120.6463 121.8277 117.52 121.9973 119.2084 118.7936 121.3549 120.1971 118.441 121.9188 119.4972 118.584 119.9163 120.0023 120.0808 120.6249 119.7204 119.6498 106.5771 105.7943 106.0077 112.5087 112.4299 112.8588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 20 20 20 12 12 28 28 6 6 28 28 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 7 7 11 11 7 7 10 10 9 9 21 21 9 9 22 22 5 5 14 14 5 5 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 8 20 8 20 8 20 25 26 27 25 26 27 25 26 27 7 18 19 7 18 19 29 30 29 30 13 14 13 14 4 18 19 4 18 19 4 18 19 10 11 10 11 10 11 13 21 13 21 14 22 14 22 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 137.3734 19.3 3.2978 -114.7755 -109.4546 132.4721 173.1845 -66.8619 53.2135 -53.8737 66.08 -173.8446 60.7614 -179.2849 -59.2095 -128.0622 111.0693 -5.7596 -15.8825 -136.751 106.4201 -71.2363 61.8304 117.2604 -109.6729 4.3209 -175.6711 175.4944 -4.4976 57.5073 177.4442 -64.6387 -179.8329 -59.896 58.0211 -65.5771 54.3599 172.277 -135.4513 45.4619 104.1513 -74.9356 -12.4384 168.4747 -178.5052 1.1709 0.62 -179.7039 178.7513 -2.2295 -0.3629 178.6564 -0.45 179.8319 179.8726 0.1545 -0.0596 179.1268 -179.0956 0.0908 -179.9844 -0.2666 0.0076 179.7254 -179.7667 1.0463 0.2411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1801999999999 AuxInfo=1/0/N:15,10,11,13,14,7,8,9,12,6,4,5,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.1,14.1/rA:30SO1O1NNNCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s4s7;s7;s9;s9;s5;s10s12;s11s12;s1;s7;s7;s8;s8;s4;s10;s11;s13;s14;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449795 0.000000 1.450328 2.521242 0.000000 1.707244 2.587424 2.566979 0.000000 6.972507 7.523663 6.299674 6.367117 0.000000 7.351064 7.649573 6.768527 6.854882 1.375143 0.000000 4.001287 5.029910 4.272816 2.463344 5.691638 6.521102 0.000000 2.746433 3.930810 3.170629 1.473905 6.444498 7.192910 1.526180 0.000000 4.282943 5.223839 4.198428 2.982672 4.182477 5.043656 1.509160 2.532157 0.000000 4.427003 5.014976 4.472605 3.193413 3.705429 4.236760 2.499858 3.346151 1.385921 0.000000 5.008627 6.092185 4.536264 4.004640 3.705215 4.840696 2.500125 3.346361 1.386180 2.416010 0.000000 5.873749 6.543166 5.323647 5.095191 1.410468 2.433565 4.281170 5.077364 2.772010 2.416120 2.416042 0.000000 5.263454 5.739116 5.036949 4.331254 2.429680 2.846825 3.781600 4.573538 2.400386 1.394859 2.789594 1.394842 0.000000 5.761150 6.700777 5.093480 4.959680 2.429437 3.685984 3.781844 4.573701 2.400636 2.789757 1.394869 1.394861 2.415818 0.000000 1.778278 2.617336 2.608727 2.681315 8.487740 8.998301 4.611681 3.100802 5.330892 5.778060 5.982238 7.309238 6.778232 6.953033 0.000000 4.839276 5.977861 4.996081 3.407647 6.145362 7.121977 1.097390 2.154863 2.141648 3.342265 2.634726 4.760910 4.499176 4.001831 5.185514 0.000000 4.417754 5.210918 4.960969 2.725415 6.140976 6.833554 1.098194 2.162332 2.138586 2.631881 3.338675 4.756659 3.998142 4.495046 5.024502 1.748555 0.000000 3.220587 4.317685 3.878507 2.101063 7.502409 8.255026 2.155065 1.094999 3.467750 4.281368 4.273440 6.119761 5.576662 5.570590 2.999878 2.461360 2.480030 0.000000 2.795879 4.181818 2.740708 2.119793 6.335122 7.184177 2.153256 1.095432 2.781499 3.775422 3.147396 5.029983 4.802772 4.326566 3.048518 2.490070 3.063696 1.776753 0.000000 2.352138 2.736538 3.463758 1.028531 6.832573 7.207454 2.779552 2.106607 3.426896 3.388433 4.638910 5.567098 4.598104 5.583884 3.163687 3.752254 2.617978 2.406532 2.998161 0.000000 4.313269 4.663166 4.688806 2.978930 4.574783 4.875792 2.717605 3.422049 2.159690 1.086275 3.404717 3.396107 2.147418 3.875973 5.648584 3.683621 2.453446 4.207908 4.101694 2.844051 0.000000 5.321787 6.557777 4.789293 4.386598 4.575709 5.793072 2.715820 3.417223 2.158624 3.403830 1.086211 3.396820 3.875770 2.148649 6.008800 2.454042 3.679610 4.188860 3.004762 5.093966 4.308414 0.000000 5.722683 5.941449 5.601343 4.879093 2.694230 2.558976 4.631109 5.356727 3.372375 2.132054 3.875727 2.176244 1.086668 3.414096 7.338106 5.425342 4.670539 6.325741 5.678862 4.991460 2.436205 4.961937 0.000000 6.530099 7.534686 5.694020 5.862092 2.670775 4.024877 4.646030 5.369921 3.382536 3.876773 2.147181 2.162536 3.405799 1.087079 7.634194 4.693350 5.434057 6.331156 4.958117 6.558411 4.963013 2.460981 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7.860216 1.955092 1.018998 7.412564 8.152122 5.922698 5.152879 5.621812 3.233072 3.759701 4.380406 10.005431 7.949444 7.711207 9.209679 8.125612 8.203324 5.789705 6.523118 3.435917 4.544591 10.054322 10.578624 10.534209 2.276752 0.000000 7.068132 7.293323 6.392278 6.809622 1.956056 1.019303 6.801486 7.268944 5.356913 4.570050 5.155953 2.881756 3.255629 4.036974 8.748576 7.467334 7.182991 8.350379 7.184532 7.221404 5.177124 6.079497 2.968490 4.338868 8.872483 9.227194 9.335285 2.445881 1.627999 0.000000 0.9555520 0.2628156 0.2330882 -14.01455 -9.94159 -9.92902 -9.92681 -9.89658 -9.88435 -9.88215 -9.88150 -9.87941 -9.87257 -7.92837 -5.94832 -5.94569 -5.94360 -1.08608 -0.96290 -0.91908 -0.85841 -0.77999 -0.74035 -0.72679 -0.69425 -0.66350 -0.63877 -0.58651 -0.56356 -0.54892 -0.51614 -0.50547 -0.48595 -0.47091 -0.45492 -0.44619 -0.44458 -0.42577 -0.41795 -0.40066 -0.39119 -0.38598 -0.37613 -0.37213 -0.36096 -0.35698 -0.32269 -0.31876 -0.29040 -0.28771 -0.28052 -0.26054 -0.25528 -0.25442 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3.957216 3.749700 4.365524 2.557133 3.779543 1.416531 0.000000 3.886562 4.162179 3.687699 3.485545 3.732695 4.942839 2.577804 3.095773 1.423257 2.428028 0.000000 5.645273 5.236853 5.775811 5.267735 1.403620 2.486278 4.397522 5.251497 2.871787 2.453287 2.459497 0.000000 5.807803 5.497639 6.186463 4.983048 2.470725 2.955714 3.867383 4.964510 2.473522 1.411616 2.822925 1.422385 0.000000 4.727182 4.563906 4.562028 4.602106 2.444888 3.764293 3.870794 4.450040 2.465407 2.809139 1.404424 1.426659 2.449555 0.000000 1.896678 2.862773 2.849477 2.919449 8.558916 9.572605 5.300027 3.880117 5.763512 6.730036 5.709177 7.495065 7.533821 6.618480 0.000000 4.801615 5.768148 4.667719 3.448016 6.265818 7.215578 1.109542 2.148062 2.180424 3.185656 3.000933 4.890850 4.429970 4.289109 6.021323 0.000000 4.587137 5.302040 5.056130 2.817595 6.255955 6.986263 1.107108 2.182288 2.162502 2.632882 3.466902 4.873090 4.041405 4.623564 5.665720 1.771877 0.000000 3.481824 4.823869 3.669693 2.118169 7.671639 8.663226 2.186223 1.105101 3.525446 4.622487 4.147971 6.294343 5.901259 5.523633 4.028067 2.472731 2.478388 0.000000 2.699343 4.024092 2.289816 2.142634 6.574890 7.737640 2.193677 1.110370 2.888194 4.254930 2.886205 5.275850 5.273745 4.225792 3.876872 2.466919 3.099862 1.785769 0.000000 2.338909 2.676778 3.434558 1.043615 5.726855 6.570272 2.508292 2.105313 2.574919 3.206835 3.111126 4.491069 4.125917 4.039207 3.617563 3.580377 2.689141 2.902977 2.763593 0.000000 5.671288 5.751682 6.251163 4.224424 4.632466 5.018210 2.753194 4.060483 2.174862 1.097966 3.426773 3.440937 2.165925 3.907071 7.088247 3.358489 2.371248 4.708649 4.750543 3.499849 0.000000 3.480624 4.059242 2.874785 3.400789 4.598024 5.889371 2.801716 2.852605 2.190511 3.430856 1.096631 3.441684 3.919236 2.154529 5.240850 3.059314 3.848629 3.849751 2.267034 3.338282 4.346265 0.000000 6.723116 6.284370 7.218699 5.827958 2.724294 2.646795 4.733317 5.891111 3.458855 2.176609 3.917899 2.187152 1.095031 3.447340 8.387047 5.288428 4.712481 6.771238 6.293322 4.909008 2.488052 5.014236 0.000000 4.992052 4.765046 4.587565 5.242165 2.674096 4.075658 4.745645 5.113130 3.454193 3.906184 2.168882 2.188112 3.445731 1.097173 6.874992 5.087783 5.590631 6.184919 4.685276 4.778441 5.004112 2.470668 4.358849 0.000000 2.447588 3.760118 2.979741 3.034265 9.070163 10.127993 5.154108 3.633167 5.872793 6.947110 5.903281 7.915674 7.892227 6.971752 1.097807 5.723516 5.520579 3.513722 3.600350 3.941282 7.246787 5.339168 8.782159 7.265518 0.000000 2.437071 3.092049 3.067990 3.876830 8.957852 10.005200 6.203870 4.790243 6.533320 7.517818 6.280319 8.000940 8.198542 7.060078 1.098820 6.894827 6.657012 5.000047 4.606786 4.489090 7.968396 5.732088 9.067276 7.159481 1.826521 0.000000 2.439211 2.984420 3.747487 3.010145 8.731575 9.621983 5.509730 4.215649 5.971173 6.755932 6.106625 7.677063 7.566062 6.976319 1.097433 6.341955 5.676619 4.322584 4.473028 3.551327 6.986919 5.813870 8.317486 7.340195 1.824529 1.829929 0.000000 6.834914 6.155798 6.783626 6.929517 1.019242 2.057432 6.353197 7.012450 4.846096 4.552613 4.031080 2.101791 3.382623 2.633105 8.695469 6.783488 6.928500 8.097381 6.827447 6.190719 5.509801 4.715716 3.735397 2.423555 9.236757 8.979573 8.953576 0.000000 8.416102 7.772384 8.649834 7.931346 2.046352 1.026237 6.869062 7.953767 5.422628 4.454861 5.293354 2.891884 3.082595 4.215424 10.216439 7.262176 7.076575 8.929605 8.093094 7.040107 4.986892 6.277963 2.583423 4.619963 10.698765 10.716221 10.264720 2.757484 0.000000 7.643339 6.738712 8.122459 7.309047 2.051885 1.027779 6.785970 7.650184 5.338262 4.378631 5.211849 2.841164 3.024818 4.148817 9.350641 7.414864 6.944202 8.657754 7.856292 6.340461 4.913812 6.189143 2.550616 4.557384 9.968928 9.796091 9.290150 2.724260 1.721006 0.000000 0.9468798 0.2597920 0.2303412 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 6938 LenP2D= 22350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.12D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1062.91226996421 -1062.94015270186 -0.027882737650 -1063.34704034293 -0.406887641077 -1063.39397842087 -0.046938077939 -1063.49044888852 -0.096470467643 -1063.49726749753 -0.006818609011 -1063.49938694052 -0.002119442999 -1063.49966393048 -0.000276989952 -1063.49968595607 -0.000022025589 -1063.49968754159 -0.000001585526 -1063.49945920144 0.000228340150 -1063.49945988158 -0.000000680137 -1063.49945974382 0.000000137761 -1063.49945994020 -0.000000196381 -1063.49945994554 -0.000000005338 -1063.49945994591 -0.000000000372 -1063.49945994598 -0.000000000067 -1063.49945994597 0.000000000008 -1063.49945995 18 1.061278890733e+03 -4.790715353468e+03 1.520282968999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.07175119e-03 -1.30214227e+00 -4.89267275e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030028204 -0.117721029 0.021140724 0.040811992 0.128731723 0.118702064 -0.091628553 0.035356406 -0.146686292 -0.018488609 -0.029169305 0.025051931 0.009854619 -0.039519992 -0.015629604 -0.008710250 0.025296921 0.007898724 -0.007598239 -0.002726733 0.002520501 0.000592556 0.003214876 0.004044424 0.029910851 -0.022873514 0.007797643 -0.010435475 0.009542298 0.003998912 -0.010585382 0.001953590 -0.009569728 -0.025896344 0.019916766 0.001747792 0.008706274 0.007459713 0.021904796 -0.000783775 -0.009167508 -0.016312682 0.041730516 -0.015110342 -0.014680138 0.002839727 -0.006046425 -0.004160664 0.003316445 -0.000314022 0.006543323 0.008229745 -0.009794600 -0.001667846 -0.001463213 0.004060721 -0.005478100 -0.001044304 0.007563871 -0.001896551 0.003808226 -0.000264530 0.004346978 0.002664495 -0.005144334 -0.003885608 -0.006788283 0.005124374 -0.001296832 -0.004876511 0.000463832 -0.005871582 -0.001086147 -0.004073002 -0.002233781 0.004107374 0.002985247 -0.003234215 0.002655370 -0.002313518 0.003748177 0.000351084 -0.003492216 -0.011002426 -0.011471941 -0.001739074 0.012535213 0.011249545 0.017799804 0.001624843 0.146686292 0.031794703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1063.59139339558 -1063.59140199539 -0.000008599810 -1063.59140179321 0.000000202180 -1063.59140205087 -0.000000257661 -1063.59140211841 -0.000000067543 -1063.59140213169 -0.000000013271 -1063.59140213269 -0.000000001009 -1063.59140213279 -0.000000000096 -1063.59140213285 -0.000000000057 -1063.59140213 9 1.059317308703e+03 -4.735227040532e+03 1.493925599997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.295405 -18.766430 -18.764024 -14.033939 -14.032142 -14.016928 -9.950911 -9.944604 -9.936267 -9.910184 -9.903651 -9.902169 -9.898396 -9.898039 -9.897647 -7.886905 -5.906803 -5.905131 -5.903922 -0.971770 -0.904384 -0.878452 -0.830615 -0.777773 -0.734596 -0.717251 -0.688327 -0.669648 -0.638886 -0.590670 -0.568027 -0.550868 -0.524254 -0.482490 -0.469680 -0.467007 -0.464325 -0.437074 -0.434416 -0.424582 -0.416947 -0.404409 -0.394277 -0.387548 -0.378827 -0.370632 -0.368890 -0.362486 -0.328383 -0.324150 -0.306930 -0.292035 -0.263829 -0.256896 -0.244847 -0.241957 -0.236417 -0.222018 -0.220062 -0.209241 -0.169216 -0.091130 -0.036067 -0.034551 -0.019279 -0.011602 0.013953 0.049616 0.065503 0.077239 0.091996 0.098759 0.103630 0.108898 0.118389 0.129553 0.138685 0.140857 0.146191 0.151296 0.153979 0.160462 0.164107 0.172116 0.182762 0.192674 0.208878 0.222155 0.227206 0.233742 0.239469 0.243532 0.260934 0.282924 0.290811 0.300763 0.314747 0.322168 0.328181 0.330576 0.346808 0.356475 0.360983 0.361714 0.384362 0.392718 0.410490 0.415089 0.417534 0.430754 0.442149 0.448183 0.461796 0.469483 0.472021 0.476806 0.483336 0.507814 0.527278 0.533143 0.556097 0.569337 0.587617 0.603791 0.615055 0.632262 0.634689 0.650530 0.655208 0.662632 0.701343 0.713401 0.715581 0.740530 0.768684 0.777967 0.779789 0.800405 0.812761 0.847898 0.853179 0.903127 0.919468 0.925500 0.938855 0.940739 0.954753 0.973571 0.991182 1.005821 1.020668 1.033249 1.048351 1.064083 1.076090 1.088098 1.130782 1.132332 1.148020 1.187228 1.227405 1.282321 1.310903 1.355328 1.375251 1.402267 1.485463 1.499464 1.574627 5.055342 5.071861 5.121093 7.262224 22.305467 22.507003 22.530153 22.571057 22.586968 22.634346 22.669194 22.722950 22.789270 31.404107 31.445328 31.511202 41.409150 41.433761 191.485965 121.098286 29.119465 29.119359 22.048065 22.048042 22.050878 15.953965 15.956728 15.958316 15.957059 15.956004 15.955179 15.954622 15.955172 15.954827 18.406398 17.468866 17.474804 17.476361 2.565556 1.961791 2.848334 1.894907 1.599711 1.778685 1.844383 1.590967 1.609750 1.707064 2.258291 1.746120 1.418881 1.543579 1.269592 1.495444 1.590683 1.346391 1.639958 1.640306 1.400923 1.399939 1.158807 1.321339 1.373806 2.007069 1.363718 1.320786 1.403943 1.115198 1.279652 1.492574 1.373298 1.885887 1.497500 2.099828 2.251947 2.347783 1.592147 1.434329 1.741130 1.534265 3.167519 2.775684 1.548702 1.653656 2.468443 2.779858 1.520861 1.222136 1.315136 1.203331 1.474332 1.255080 1.313373 1.314679 1.501814 1.596155 1.328368 1.364959 1.380638 1.306013 1.450907 1.317936 1.342188 1.351534 1.289767 1.505871 1.133606 1.208423 1.305890 1.393717 1.257793 1.739762 1.522258 1.413802 1.413362 1.228048 1.746961 1.320542 1.877777 1.782301 1.783673 2.152208 1.872630 2.085824 2.133005 1.597701 1.595792 1.825100 1.900684 2.428448 1.877496 2.256373 2.431995 2.066297 2.349172 2.483572 1.984296 1.914045 2.245978 2.049184 2.289240 2.507480 2.392784 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74107 1.22733 0.97786 1.00562 1.15888 0.54491 1.79771 1.79653 1.79605 0.20967 0.20858 0.20959 0.70246 0.69911 0.68348 0.49786 0.32067 0.41566 1.13288 0.85890 0.97996 1.02060 1.19702 0.85079 1.20794 0.49104 0.30725 0.50184 1.13287 0.85893 0.97709 1.02298 1.23357 1.08993 0.93455 0.51695 0.43511 0.35378 1.15984 0.83043 0.86437 0.89617 1.11383 0.89979 0.88197 0.39426 0.14635 0.31634 1.15905 0.83134 0.81005 0.72483 1.04670 1.11528 0.94571 0.27608 0.34846 0.16554 1.15927 0.83128 0.83588 0.74049 1.00463 1.04670 1.01664 0.29646 0.32434 0.28145 1.17427 0.81419 0.72200 0.66879 0.84818 0.90822 0.91776 0.08138 0.20081 0.23750 1.17433 0.81425 0.73141 0.64253 0.89239 0.77899 0.95781 0.15833 0.05556 0.18954 1.17435 0.81410 0.74675 0.40039 0.85813 0.83265 0.90567 0.01997 0.07757 -0.30073 1.17441 0.81404 0.75196 0.55586 0.85717 0.82019 0.92788 0.15058 0.19296 0.19002 1.17439 0.81402 0.75142 0.56067 0.86832 0.81980 0.92435 0.14779 0.18545 0.10569 1.17444 0.81406 0.77006 0.31864 0.81971 0.80179 0.93913 0.00758 0.09107 -0.20579 1.17431 0.81415 0.74342 0.52298 0.88235 0.85119 0.90098 0.21904 0.23066 0.07884 1.17432 0.81413 0.74455 0.54936 0.86851 0.84820 0.91621 0.15806 0.21897 0.13272 1.17432 0.81424 0.73891 0.78092 0.73874 0.97434 0.97517 0.09634 0.21377 0.21306 0.50916 0.26044 0.51362 0.26353 0.51532 0.24822 0.50448 0.22875 0.48617 0.18303 0.51699 0.25679 0.51417 0.23620 0.51479 0.25900 0.51434 0.26348 0.50169 0.22660 0.50138 0.21631 0.50076 0.21878 0.49639 0.19595 0.49900 0.20787 0.49810 0.21067 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 S O O N N N C C C C C C C C C H H H H H H H H H H H H H H H 1.006962 -0.548221 -0.555751 -0.503338 -0.423027 -0.537147 -0.573096 -0.395128 0.471141 -0.435064 -0.351898 0.469300 -0.417923 -0.425023 -0.719794 0.230400 0.222851 0.236461 0.266764 0.330796 0.226213 0.249631 0.226210 0.222177 0.271710 0.282313 0.280463 0.307658 0.293136 0.291227 0.00000 2.75925820e-01 -6.11065884e-01 1.10808702e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7013 -1.5532 2.8165 3.2919 -76.2879 -100.7301 -98.2329 -5.3350 -1.6071 0.2950 15.4624 -8.9798 -6.4826 -5.3350 -1.6071 0.2950 25.2470 -7.4620 82.9587 -20.6104 16.0319 29.9231 -65.9209 18.2921 31.9769 -9.7482 -3951.1843 -1014.4470 -786.3238 371.0387 88.2266 209.4107 128.5510 383.6300 74.3597 -997.7165 -845.8321 -282.1990 55.9364 101.2382 68.2958 0 -1063.5914021 9.916E-9 1.741E-5 11.4959147,-6.6762479,-4.8196669,-3.9664671,-1.1948709,0.2192943 C01[X(C9H15N3O2S1)] 0.2759258 -0.6110659 1.108087 @ -0.000022777 0.000071467 0.000004083 0.000021103 -0.000040171 -0.000013233 -0.000008490 -0.000017054 -0.000026693 -0.000001374 0.000022930 0.000029502 0.000071056 -0.000019255 -0.000031725 -0.000036922 0.000019973 0.000040135 -0.000003084 -0.000000497 -0.000003217 -0.000003857 -0.000043328 0.000005159 0.000015925 -0.000014637 0.000003150 -0.000005074 0.000015443 -0.000004852 -0.000010114 0.000004592 -0.000003151 -0.000038882 0.000018953 -0.000005781 0.000008059 -0.000007311 0.000019484 0.000012373 -0.000004629 -0.000007870 0.000026205 -0.000007147 0.000004006 0.000000344 -0.000007162 -0.000000806 -0.000003016 0.000001528 0.000000759 -0.000000784 -0.000000883 -0.000005811 -0.000007289 0.000008951 -0.000000305 0.000003960 -0.000005803 -0.000004946 0.000000739 -0.000000652 0.000004322 -0.000001213 -0.000002301 0.000001022 -0.000002948 0.000005035 -0.000000892 -0.000000633 0.000002544 -0.000000495 -0.000001403 -0.000005912 -0.000004305 -0.000003068 0.000001404 -0.000002926 -0.000003664 -0.000004955 0.000001608 -0.000009555 -0.000002726 0.000000890 -0.000005586 -0.000000864 0.000000520 0.000009969 0.000012469 0.000002370 214.1801999999999 AuxInfo=1/0/N:15,10,11,13,14,7,8,9,12,6,4,5,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.1,14.1/rA:30SO1O1NNNCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s4s7;s7;s9;s9;s5;s10s12;s11s12;s1;s7;s7;s8;s8;s4;s10;s11;s13;s14;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000103432 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H15N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1801999999999 0 1 AuxInfo=1/0/N:15,10,11,13,14,7,8,9,12,6,4,5,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.1,14.1/rA:30SO1O1NNNCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s4s7;s7;s9;s9;s5;s10s12;s11s12;s1;s7;s7;s8;s8;s4;s10;s11;s13;s14;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1911.inp" -scrdir="/scratch/" chk=000103432-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 000103432 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000190 0.000049 0.072022 0.031416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.079222e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1118.3927735581 188 432 188 61 61 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 30 30 30 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 0 214.1801999999999 AuxInfo=1/0/N:15,10,11,13,14,7,8,9,12,6,4,5,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.1,14.1/rA:30SO1O1NNNCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s4s7;s7;s9;s9;s5;s10s12;s11s12;s1;s7;s7;s8;s8;s4;s10;s11;s13;s14;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628003 0.000000 1.636398 2.849197 0.000000 1.903692 2.851134 2.899536 0.000000 6.707328 6.069767 6.809716 6.537206 0.000000 7.779743 7.009136 8.055328 7.475109 1.403768 0.000000 4.017905 4.841526 4.203018 2.524467 5.800889 6.714635 0.000000 2.836648 4.033533 3.035521 1.496266 6.612463 7.638921 1.550513 0.000000 4.127634 4.498754 4.307859 3.049441 4.275132 5.218388 1.525993 2.587535 0.000000 5.126478 5.151397 5.550530 3.957216 3.749699 4.365524 2.557133 3.779544 1.416530 0.000000 3.886562 4.162179 3.687699 3.485544 3.732696 4.942839 2.577804 3.095773 1.423258 2.428027 0.000000 5.645273 5.236854 5.775811 5.267735 1.403620 2.486278 4.397522 5.251497 2.871787 2.453287 2.459497 0.000000 5.807803 5.497639 6.186463 4.983047 2.470725 2.955714 3.867382 4.964510 2.473521 1.411616 2.822925 1.422386 0.000000 4.727182 4.563906 4.562029 4.602106 2.444888 3.764293 3.870794 4.450040 2.465407 2.809139 1.404424 1.426659 2.449555 0.000000 1.896677 2.862772 2.849476 2.919449 8.558916 9.572604 5.300027 3.880116 5.763511 6.730036 5.709176 7.495065 7.533820 6.618480 0.000000 4.801615 5.768147 4.667718 3.448016 6.265818 7.215577 1.109541 2.148062 2.180424 3.185655 3.000932 4.890849 4.429970 4.289109 6.021323 0.000000 4.587137 5.302040 5.056129 2.817595 6.255955 6.986264 1.107108 2.182288 2.162502 2.632882 3.466902 4.873091 4.041405 4.623564 5.665719 1.771876 0.000000 3.481824 4.823869 3.669693 2.118169 7.671639 8.663226 2.186223 1.105100 3.525446 4.622487 4.147971 6.294343 5.901258 5.523633 4.028067 2.472730 2.478388 0.000000 2.699343 4.024092 2.289816 2.142634 6.574890 7.737639 2.193677 1.110370 2.888194 4.254930 2.886204 5.275850 5.273745 4.225793 3.876872 2.466918 3.099861 1.785769 0.000000 2.338909 2.676778 3.434557 1.043615 5.726854 6.570271 2.508292 2.105314 2.574918 3.206834 3.111125 4.491069 4.125916 4.039207 3.617563 3.580377 2.689142 2.902977 2.763594 0.000000 5.671288 5.751682 6.251162 4.224424 4.632465 5.018209 2.753194 4.060483 2.174862 1.097966 3.426773 3.440937 2.165924 3.907070 7.088247 3.358489 2.371249 4.708649 4.750543 3.499849 0.000000 3.480624 4.059242 2.874785 3.400789 4.598024 5.889371 2.801716 2.852604 2.190511 3.430855 1.096631 3.441683 3.919235 2.154529 5.240849 3.059314 3.848629 3.849751 2.267034 3.338282 4.346265 0.000000 6.723117 6.284370 7.218699 5.827959 2.724294 2.646795 4.733317 5.891112 3.458855 2.176609 3.917899 2.187153 1.095032 3.447340 8.387047 5.288428 4.712482 6.771238 6.293323 4.909008 2.488051 5.014236 0.000000 4.992052 4.765047 4.587565 5.242164 2.674096 4.075657 4.745646 5.113130 3.454194 3.906183 2.168882 2.188112 3.445731 1.097173 6.874992 5.087783 5.590632 6.184919 4.685276 4.778440 5.004112 2.470668 4.358849 0.000000 2.447589 3.760118 2.979741 3.034265 9.070163 10.127993 5.154109 3.633167 5.872793 6.947110 5.903281 7.915674 7.892227 6.971753 1.097807 5.723516 5.520579 3.513723 3.600350 3.941283 7.246788 5.339168 8.782159 7.265519 0.000000 2.437072 3.092048 3.067991 3.876830 8.957852 10.005200 6.203871 4.790244 6.533320 7.517819 6.280319 8.000941 8.198542 7.060078 1.098820 6.894828 6.657012 5.000047 4.606786 4.489090 7.968396 5.732088 9.067276 7.159482 1.826522 0.000000 2.439211 2.984420 3.747487 3.010145 8.731575 9.621983 5.509730 4.215649 5.971173 6.755932 6.106625 7.677063 7.566062 6.976319 1.097434 6.341955 5.676619 4.322585 4.473029 3.551327 6.986919 5.813870 8.317487 7.340196 1.824530 1.829929 0.000000 6.834915 6.155799 6.783627 6.929517 1.019242 2.057431 6.353197 7.012451 4.846096 4.552613 4.031081 2.101791 3.382624 2.633105 8.695469 6.783488 6.928500 8.097381 6.827447 6.190719 5.509801 4.715716 3.735398 2.423555 9.236758 8.979573 8.953576 0.000000 8.416102 7.772384 8.649834 7.931346 2.046352 1.026237 6.869062 7.953767 5.422627 4.454861 5.293354 2.891883 3.082595 4.215423 10.216438 7.262175 7.076575 8.929604 8.093094 7.040106 4.986892 6.277963 2.583423 4.619962 10.698766 10.716221 10.264720 2.757484 0.000000 7.643339 6.738712 8.122459 7.309047 2.051885 1.027779 6.785970 7.650184 5.338262 4.378631 5.211849 2.841165 3.024818 4.148817 9.350640 7.414864 6.944202 8.657754 7.856293 6.340461 4.913811 6.189143 2.550616 4.557384 9.968929 9.796092 9.290151 2.724259 1.721006 0.000000 C9H15N3O2S 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 0 214.1801999999999 AuxInfo=1/0/N:15,10,11,13,14,7,8,9,12,6,4,5,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,13.1,14.1/rA:30SO1O1NNNCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s4s7;s7;s9;s9;s5;s10s12;s11s12;s1;s7;s7;s8;s8;s4;s10;s11;s13;s14;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9468798 0.2597920 0.2303412 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= 7750 NPrTT= 38585 LenC2= 6938 LenP2D= 22350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.12D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1062.99753600138 -1062.71205417259 0.285481828795 -1062.88547879692 -0.173424624335 -1062.86495753243 0.020521264495 -1063.57275885543 -0.707801323003 -1063.57606437874 -0.003305523306 -1063.58949010304 -0.013425724301 -1063.59096748026 -0.001477377218 -1063.59138819665 -0.000420716396 -1063.59148429360 -0.000096096946 -1063.59148866884 -0.000004375240 -1063.59130456207 0.000184106768 -1063.59130512048 -0.000000558415 -1063.59130501970 0.000000100782 -1063.59130527339 -0.000000253691 -1063.59130533601 -0.000000062617 -1063.59130533860 -0.000000002587 -1063.59130533891 -0.000000000313 -1063.59130533895 -0.000000000044 -1063.59130533898 -0.000000000030 -1063.59130533901 -0.000000000021 -1063.59130534 21 1.059317848500e+03 -4.735227991212e+03 1.493926063815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208720. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.33D-15 1.08D-09 XBig12= 3.17D+02 1.03D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.33D-15 1.08D-09 XBig12= 1.85D+02 3.45D+00. 90 vectors produced by pass 2 Test12= 8.33D-15 1.08D-09 XBig12= 5.51D-01 1.43D-01. 90 vectors produced by pass 3 Test12= 8.33D-15 1.08D-09 XBig12= 1.64D-04 1.65D-03. 58 vectors produced by pass 4 Test12= 8.33D-15 1.08D-09 XBig12= 1.93D-08 2.07D-05. 7 vectors produced by pass 5 Test12= 8.33D-15 1.08D-09 XBig12= 1.46D-12 9.51D-08. 3 vectors produced by pass 6 Test12= 8.33D-15 1.08D-09 XBig12= 6.11D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 428 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.669 19.241 146.959 14.286 -8.554 121.734 309.301 65.248 312.901 50.930 -31.009 290.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1564.800S 2017-07-29T21:23:35.000+02:00 -88.29540 -18.76643 -18.76402 -14.03392 -14.03214 -14.01693 -9.95091 -9.94459 -9.93627 -9.91018 -9.90364 -9.90215 -9.89838 -9.89803 -9.89763 -7.88690 -5.90680 -5.90513 -5.90392 -0.97177 -0.90438 -0.87845 -0.83062 -0.77776 -0.73459 -0.71725 -0.68832 -0.66964 -0.63888 -0.59067 -0.56803 -0.55086 -0.52425 -0.48248 -0.46967 -0.46700 -0.46432 -0.43707 -0.43441 -0.42458 -0.41695 -0.40441 -0.39427 -0.38754 -0.37883 -0.37063 -0.36889 -0.36249 -0.32837 -0.32415 -0.30693 -0.29203 -0.26383 -0.25689 -0.24485 -0.24196 -0.23642 -0.22201 -0.22006 -0.20924 -0.16921 -0.09113 -0.03606 -0.03455 -0.01927 -0.01160 0.01397 0.04962 0.06552 0.07726 0.09201 0.09876 0.10364 0.10891 0.11838 0.12956 0.13868 0.14086 0.14619 0.15130 0.15399 0.16046 0.16413 0.17212 0.18278 0.19269 0.20889 0.22218 0.22723 0.23374 0.23948 0.24354 0.26097 0.28293 0.29087 0.30080 0.31475 0.32220 0.32823 0.33061 0.34684 0.35651 0.36099 0.36171 0.38437 0.39274 0.41050 0.41514 0.41759 0.43075 0.44216 0.44820 0.46181 0.46949 0.47203 0.47681 0.48335 0.50782 0.52725 0.53316 0.55610 0.56935 0.58763 0.60379 0.61508 0.63227 0.63469 0.65057 0.65528 0.66266 0.70135 0.71342 0.71561 0.74054 0.76870 0.77798 0.77980 0.80043 0.81278 0.84790 0.85320 0.90314 0.91947 0.92550 0.93886 0.94074 0.95476 0.97358 0.99120 1.00583 1.02067 1.03325 1.04839 1.06408 1.07612 1.08813 1.13078 1.13235 1.14803 1.18724 1.22745 1.28233 1.31092 1.35532 1.37525 1.40228 1.48546 1.49946 1.57463 5.05535 5.07186 5.12108 7.26223 22.30548 22.50700 22.53016 22.57107 22.58698 22.63435 22.66920 22.72297 22.78928 31.40411 31.44533 31.51122 41.40915 41.43376 191.48597 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 S O O N N N C C C C C C C C C H H H H H H H H H H H H H H H 1.007112 -0.548262 -0.555757 -0.503450 -0.423056 -0.537197 -0.573356 -0.394919 0.471444 -0.435025 -0.352038 0.469437 -0.417882 -0.425231 -0.719803 0.230419 0.222883 0.236452 0.266705 0.330777 0.226216 0.249610 0.226205 0.222235 0.271700 0.282304 0.280457 0.307657 0.293142 0.291221 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 S O O N N N C C C C C C C C C 1.007112 -0.548262 -0.555757 -0.172673 -0.115399 0.047166 -0.120054 0.108238 0.471444 -0.208809 -0.102428 0.469437 -0.191677 -0.202996 0.114658 0.00000 1.81778988e-01 1.08800871e+00 -6.78763448e-01 1.91669205e+02 1.92413213e+01 1.46959341e+02 1.42860706e+01 -8.55430488e+00 1.21733661e+02 -18.1485 -15.7412 -8.8242 -7.5020 0.0011 0.0025 0.0030 14.0441 31.7119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.6271 11.0153 31.6100 57.8144 77.5824 114.7591 137.2475 161.7000 192.6053 204.3281 221.8040 242.9189 257.8773 265.0316 313.8424 325.3331 335.0841 382.4671 402.2068 410.7189 422.7210 485.2331 509.6145 546.6022 572.4373 585.8133 606.2754 635.4441 713.8775 726.8537 797.7343 811.5057 818.4196 826.5150 834.9004 859.1529 893.7109 938.6192 956.3082 964.9652 986.2963 996.8950 1013.4580 1040.0707 1056.9344 1121.3523 1166.7663 1190.6102 1200.2293 1211.7441 1229.1340 1250.0356 1295.8726 1302.3632 1314.1582 1319.8736 1333.2250 1371.8700 1376.9480 1414.7806 1416.3866 1421.9902 1459.8504 1473.0957 1488.5635 1512.2672 1583.6318 1630.2538 1669.2045 2960.7440 2970.2148 3025.7997 3037.4343 3039.5288 3111.1542 3115.9977 3139.0372 3148.7045 3185.6137 3193.6834 3301.3763 3403.0984 3527.8688 3562.3904 5.2909 4.2710 5.6992 4.4956 4.3963 4.2487 4.6606 1.0720 3.9147 3.2973 3.7903 3.4446 4.0154 1.1689 5.6508 3.1094 4.7092 4.6236 4.3518 2.9109 5.2338 2.6407 2.4010 1.4167 1.2467 5.6245 2.8444 6.6418 3.0522 3.1443 6.4194 1.8107 1.2920 3.1061 2.8667 2.0250 3.2596 1.3682 1.3706 1.9847 1.3098 2.5493 1.7820 2.0419 3.3412 1.5900 2.5419 1.2096 1.1800 2.4108 1.1546 1.1716 1.2506 1.2289 1.2698 2.0028 1.8371 1.3251 2.0868 1.0498 1.0533 3.6260 1.1619 1.4051 1.0678 2.9593 5.0460 5.2954 1.1030 1.0641 1.0641 1.0965 1.0249 1.0981 1.0882 1.0869 1.0961 1.0941 1.1074 1.1075 1.0736 1.0405 1.1031 1.0782 0.0005 0.0003 0.0034 0.0089 0.0156 0.0330 0.0517 0.0165 0.0856 0.0811 0.1099 0.1198 0.1573 0.0484 0.3279 0.1939 0.3115 0.3985 0.4148 0.2893 0.5510 0.3663 0.3674 0.2494 0.2407 1.1372 0.6160 1.5801 0.9164 0.9787 2.4069 0.7026 0.5099 1.2502 1.1773 0.8807 1.5339 0.7102 0.7385 1.0889 0.7507 1.4927 1.0784 1.3014 2.1991 1.1780 2.0388 1.0103 1.0015 2.0856 1.0277 1.0786 1.2374 1.2281 1.2921 2.0556 1.9240 1.4693 2.3311 1.2380 1.2450 4.3198 1.4589 1.7965 1.3941 3.9874 7.4560 8.2920 1.8107 5.4959 5.5310 5.9146 5.5712 5.9774 6.2061 6.2176 6.3636 6.3911 6.6210 6.6554 6.8942 7.0999 8.0889 8.0621 1.8484 1.9691 4.8465 1.2450 10.6825 1.3935 1.2383 0.1768 2.2795 4.0719 0.4919 3.5411 1.0019 1.6567 62.1425 9.9427 3.0096 10.3029 8.3426 1.4996 41.3195 15.0161 7.3210 208.2119 181.6543 52.1120 93.0725 0.4695 4.0795 5.2349 38.2722 30.0715 14.1039 80.0569 86.4164 29.8399 25.4425 2.5506 0.1126 4.3160 28.3153 0.1544 10.6717 58.7701 2.3471 11.5989 5.3915 19.0969 5.3014 0.4387 1.9065 0.3295 6.5154 9.1343 2.0365 41.6990 17.4453 7.8256 36.8815 10.8583 13.1817 2.9206 4.3101 25.5097 22.9204 146.0925 1.2416 127.0505 15.4112 4.2442 53.0574 26.8099 0.3960 42.1947 16.8388 11.5719 15.0467 12.0802 0.7511 0.3878 39.5920 9.5186 0.1728 49.0923 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 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