Gaussian 09 GINC-KIMIK2032 CBGUSER 000160767 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,9,10,11,12,4,6,7,3,8,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:29OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s5;s1s7;s6;s6;s7;s8;s11;s12s13;s9;s10;s15s16;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8211.inp" -scrdir="/scratch/" chk=000160767.chk nprocshared=4 mem=7GB #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 000160767 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 4 8 5 4 5 6 18 19 20 7 9 10 8 11 12 15 21 16 22 13 23 14 24 14 25 26 17 27 17 28 29 1.4316 1.3709 1.2258 1.5289 1.5182 1.514 1.0993 1.0964 1.097 1.4795 1.3944 1.3944 1.3983 1.3975 1.3956 1.3949 1.0867 1.3949 1.0842 1.3954 1.0863 1.3951 1.0868 1.3951 1.0863 1.0862 1.3948 1.0862 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 6 1 1 1 3 3 19 2 2 3 3 3 9 5 5 8 1 1 7 6 6 15 6 6 16 7 7 13 8 8 14 11 11 14 12 12 13 9 9 17 10 10 17 15 15 16 1 3 3 3 3 3 3 4 4 4 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 8 5 6 18 6 18 18 3 19 20 19 20 20 3 7 7 9 10 10 8 11 11 7 12 12 15 21 21 16 22 22 13 23 23 14 24 24 14 25 25 13 26 26 17 27 27 17 28 28 16 29 29 112.5664 108.4778 112.0664 108.1785 112.7544 106.1003 108.9995 111.1618 106.8937 106.9541 110.5389 113.651 107.3156 123.6474 120.6532 115.6119 119.9699 119.9669 120.0631 119.2842 120.4223 120.2631 123.4892 116.6681 119.825 119.9719 120.7344 119.2936 119.9656 122.7447 117.2718 119.6266 121.3931 118.9771 119.9502 120.5068 119.5402 120.1917 119.9116 119.8945 120.1225 119.9379 119.9396 119.9973 120.0061 119.9965 120.0013 120.0416 119.9561 120.0008 120.0027 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 5 5 5 6 6 6 18 18 18 4 4 6 6 18 18 4 4 5 5 18 18 2 2 3 3 3 3 10 10 3 3 9 9 5 5 11 11 5 5 8 8 1 1 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 11 11 25 25 9 9 27 27 10 10 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 3 19 20 7 12 1 19 20 1 19 20 1 19 20 2 7 2 7 2 7 9 10 9 10 9 10 8 11 8 11 15 21 15 21 16 22 16 22 1 12 1 12 13 23 13 23 14 24 14 24 17 27 17 27 17 28 17 28 14 25 14 25 13 26 13 26 12 26 12 26 16 29 16 29 15 29 15 29 -57.1685 -177.8821 67.4236 25.739 -155.7947 59.8354 178.377 -60.8883 -175.0298 -56.4882 64.2465 -54.8404 63.7012 -175.5641 151.5725 -31.816 26.8439 -156.5445 -92.3989 84.2126 147.2356 -32.744 -90.021 89.9993 27.5254 -152.4542 179.3726 1.3718 2.6513 -175.3494 -179.9751 0.1366 0.0045 -179.8838 179.9865 -1.599 0.0069 178.4214 2.0738 -176.3464 -179.9223 1.6575 177.2817 -2.0551 -0.6993 179.9639 179.9309 0.5406 -1.5435 179.0663 -0.0126 -179.9419 179.8772 -0.0521 -0.0101 179.6388 -178.5098 1.1391 -0.3713 -179.8415 178.9815 -0.4887 0.4797 -179.4949 179.8758 -0.0988 0.4821 -179.5433 179.9524 -0.073 0.0094 -179.8931 179.9387 0.0362 0.002 179.9045 -179.6472 0.2553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7256 LenP2D= 24497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.41D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00519 0.00892 0.01587 0.01717 0.01775 0.02082 0.02124 0.02135 0.02144 0.02150 0.02152 0.02152 0.02155 0.02156 0.02157 0.02159 0.02159 0.02183 0.02220 0.02255 0.02853 0.04154 0.04867 0.05551 0.05687 0.06714 0.11068 0.11472 0.14006 0.14280 0.15879 0.15981 0.15999 0.15999 0.16001 0.16013 0.16030 0.16052 0.19971 0.21127 0.21725 0.22003 0.22069 0.22596 0.23325 0.23645 0.24129 0.24731 0.25580 0.28592 0.29365 0.30477 0.32845 0.33752 0.34115 0.34225 0.35188 0.35210 0.35225 0.35248 0.35256 0.35259 0.35269 0.35367 0.35745 0.38367 0.40335 0.42082 0.42406 0.42709 0.44199 0.45453 0.45954 0.46368 0.46416 0.46458 0.46875 0.48244 0.48822 0.88000 RFO step: Lambda=-3.90823642D-08. 1 2 0.00051512 0.00000013 0.00000009 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.80255 2.64269 2.38798 2.92656 2.92365 2.87568 2.10019 2.07938 2.09608 2.81285 2.67787 2.68051 2.69837 2.68913 2.67282 2.67047 2.07408 2.66756 2.07050 2.65304 2.06991 2.65979 2.06723 2.68708 2.06828 2.07052 2.67096 2.07060 2.67286 2.07069 2.07063 2.00196 1.90309 1.91999 1.86984 2.01650 1.84425 1.90355 1.96096 1.83062 1.88991 1.94288 1.92688 1.90940 2.14063 2.13733 2.00369 2.09451 2.11373 2.07342 2.11639 2.09517 2.06979 2.13786 2.03687 2.10844 2.10854 2.08563 2.08899 2.10346 2.09265 2.08663 2.11067 2.04930 2.12309 2.08343 2.07492 2.12473 2.08603 2.10103 2.09609 2.10766 2.08268 2.09281 2.09426 2.09239 2.09653 2.09959 2.09043 2.09314 2.08709 2.09815 2.09792 -0.85644 -2.96951 1.27632 0.29695 -2.85049 1.00830 3.05562 -1.10336 -3.04679 -0.99946 1.12474 -0.97985 1.06747 -3.09152 2.57722 -0.62271 0.40477 -2.79516 -1.70120 1.38206 1.73692 -1.34444 -2.38264 0.81920 -0.30914 2.89269 -3.09477 0.11275 0.10504 -2.97063 -3.08047 0.06845 0.00227 -3.13200 3.07943 -0.09462 -0.00264 3.10650 0.08730 -3.04821 -3.11929 0.02839 3.06181 -0.06285 -0.01560 -3.14026 3.12748 0.00070 -0.01986 3.13655 0.00137 -3.13573 3.13562 -0.00147 -0.00063 3.13265 -3.10988 0.02340 -0.00543 -3.13877 3.11851 -0.01483 -0.00179 -3.13433 3.12455 -0.00799 0.01440 -3.13630 -3.13542 -0.00294 -0.00465 -3.13845 3.13244 -0.00136 0.00429 3.13809 -3.12898 0.00482 0.00008 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 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 0.00003 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00004 -0.00003 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00015 -0.00013 -0.00014 0.00013 0.00010 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00012 0.00012 0.00010 0.00010 0.00010 0.00010 -0.00015 0.00000 -0.00015 0.00000 -0.00013 0.00002 -0.00016 -0.00013 -0.00016 -0.00013 0.00002 -0.00001 -0.00012 -0.00015 -0.00005 0.00003 0.00009 0.00017 0.00003 0.00005 -0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00005 0.00003 0.00008 0.00006 0.00000 0.00000 -0.00007 -0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00005 -0.00002 0.00006 0.00000 -0.00007 -0.00001 -0.00007 -0.00001 0.00026 0.00011 0.00003 -0.00011 0.00006 -0.00005 0.00002 0.00001 -0.00002 -0.00009 -0.00005 0.00004 -0.00004 0.00005 0.00002 -0.00004 0.00001 0.00000 0.00002 -0.00005 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00013 0.00003 0.00008 0.00003 -0.00015 -0.00006 0.00008 -0.00016 -0.00008 -0.00012 0.00012 0.00016 0.00007 -0.00011 0.00008 0.00002 0.00013 -0.00012 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00006 0.00005 -0.00003 -0.00001 0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00004 0.00005 -0.00003 -0.00001 0.00004 0.00003 0.00002 -0.00005 -0.00001 0.00005 -0.00004 0.00003 0.00001 -0.00003 -0.00005 0.00001 0.00004 0.00002 -0.00005 0.00003 -0.00035 -0.00036 -0.00034 0.00026 0.00026 0.00017 0.00004 0.00032 0.00005 -0.00007 0.00020 0.00021 0.00008 0.00036 0.00015 0.00010 0.00013 0.00009 0.00016 0.00012 0.00092 0.00031 0.00091 0.00030 0.00079 0.00018 -0.00035 -0.00029 -0.00030 -0.00024 -0.00029 -0.00027 0.00030 0.00032 0.00037 0.00034 -0.00024 -0.00027 0.00008 0.00007 0.00002 0.00002 -0.00005 -0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00009 -0.00002 -0.00011 -0.00004 -0.00003 0.00006 0.00000 0.00008 -0.00003 -0.00005 -0.00005 -0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00005 0.00005 -0.00018 0.00020 -0.00025 0.00013 0.00024 -0.00014 0.00015 -0.00023 0.00029 0.00015 0.00005 -0.00011 0.00008 -0.00005 0.00001 0.00001 -0.00003 -0.00012 -0.00003 0.00002 -0.00005 0.00007 0.00002 -0.00005 0.00001 0.00000 0.00003 -0.00006 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00016 0.00002 0.00011 0.00000 -0.00017 -0.00003 0.00007 -0.00018 -0.00010 -0.00011 0.00013 0.00018 0.00007 -0.00012 0.00006 0.00006 0.00014 -0.00013 0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00007 0.00007 -0.00003 -0.00003 0.00005 0.00002 0.00004 -0.00006 -0.00002 -0.00006 0.00008 -0.00004 0.00000 0.00004 0.00004 0.00002 -0.00006 -0.00001 0.00005 -0.00004 0.00002 0.00001 -0.00004 -0.00005 0.00000 0.00005 0.00002 -0.00005 0.00003 -0.00050 -0.00049 -0.00047 0.00039 0.00036 0.00018 0.00002 0.00032 0.00006 -0.00010 0.00020 0.00021 0.00005 0.00035 0.00027 0.00023 0.00023 0.00019 0.00026 0.00022 0.00078 0.00031 0.00077 0.00030 0.00067 0.00020 -0.00051 -0.00042 -0.00046 -0.00037 -0.00027 -0.00028 0.00018 0.00017 0.00032 0.00037 -0.00015 -0.00010 0.00010 0.00013 0.00001 0.00004 -0.00010 -0.00006 -0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00006 -0.00008 0.00001 -0.00003 -0.00005 -0.00007 -0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00007 0.00006 -0.00013 0.00018 -0.00019 0.00013 0.00017 -0.00015 0.00008 -0.00023 2.80284 2.64284 2.38803 2.92645 2.92373 2.87563 2.10020 2.07939 2.09605 2.81273 2.67784 2.68053 2.69832 2.68920 2.67284 2.67041 2.07409 2.66756 2.07053 2.65298 2.06991 2.65976 2.06722 2.68712 2.06829 2.07052 2.67099 2.07060 2.67286 2.07069 2.07063 2.00180 1.90311 1.92011 1.86984 2.01633 1.84422 1.90363 1.96078 1.83053 1.88980 1.94301 1.92706 1.90947 2.14050 2.13739 2.00375 2.09464 2.11360 2.07343 2.11638 2.09522 2.06975 2.13786 2.03680 2.10851 2.10851 2.08560 2.08905 2.10348 2.09269 2.08657 2.11065 2.04923 2.12317 2.08339 2.07492 2.12478 2.08607 2.10105 2.09603 2.10765 2.08273 2.09277 2.09428 2.09240 2.09649 2.09954 2.09043 2.09318 2.08711 2.09809 2.09795 -0.85694 -2.97000 1.27585 0.29734 -2.85012 1.00848 3.05564 -1.10304 -3.04673 -0.99957 1.12494 -0.97964 1.06752 -3.09117 2.57749 -0.62248 0.40500 -2.79497 -1.70093 1.38228 1.73769 -1.34413 -2.38187 0.81949 -0.30848 2.89289 -3.09528 0.11233 0.10458 -2.97100 -3.08074 0.06817 0.00245 -3.13183 3.07975 -0.09425 -0.00279 3.10640 0.08740 -3.04808 -3.11927 0.02843 3.06171 -0.06291 -0.01561 -3.14023 3.12747 0.00069 -0.01989 3.13651 0.00133 -3.13572 3.13559 -0.00145 -0.00065 3.13271 -3.10996 0.02341 -0.00546 -3.13882 3.11844 -0.01492 -0.00181 -3.13434 3.12454 -0.00799 0.01444 -3.13627 -3.13536 -0.00288 -0.00478 -3.13827 3.13225 -0.00123 0.00445 3.13794 -3.12890 0.00459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000011 0.002141 0.000515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.622427e-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 R31 1 1 2 3 3 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 4 8 5 4 5 6 18 19 20 7 9 10 8 11 12 15 21 16 22 13 23 14 24 14 25 26 17 27 17 28 29 1.483 1.3985 1.2637 1.5487 1.5471 1.5217 1.1114 1.1004 1.1092 1.4885 1.4171 1.4185 1.4279 1.423 1.4144 1.4132 1.0976 1.4116 1.0957 1.4039 1.0954 1.4075 1.0939 1.4219 1.0945 1.0957 1.4134 1.0957 1.4144 1.0958 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 4 5 5 6 1 1 1 3 3 19 2 2 3 3 3 9 5 5 8 1 1 7 6 6 15 6 6 16 7 7 13 8 8 14 11 11 14 12 12 13 9 9 17 10 10 17 15 15 16 1 3 3 3 3 3 3 4 4 4 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 8 5 6 18 6 18 18 3 19 20 19 20 20 3 7 7 9 10 10 8 11 11 7 12 12 15 21 21 16 22 22 13 23 23 14 24 24 14 25 25 13 26 26 17 27 27 17 28 28 16 29 29 114.7041 109.039 110.0076 107.1341 115.537 105.6679 109.0655 112.3549 104.887 108.2837 111.3191 110.4021 109.4003 122.6489 122.4597 114.803 120.0063 121.1077 118.798 121.2602 120.0446 118.5903 122.4904 116.704 120.8047 120.8103 119.4979 119.6905 120.5195 119.8998 119.5548 120.9323 117.416 121.6444 119.372 118.8841 121.7383 119.5209 120.3802 120.0972 120.7602 119.3286 119.9091 119.9922 119.885 120.1223 120.2978 119.7727 119.9278 119.5816 120.215 120.2019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 5 5 5 6 6 6 18 18 18 4 4 6 6 18 18 4 4 5 5 18 18 2 2 3 3 3 3 10 10 3 3 9 9 5 5 11 11 5 5 8 8 1 1 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 11 11 25 25 9 9 27 27 10 10 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 3 19 20 7 12 1 19 20 1 19 20 1 19 20 2 7 2 7 2 7 9 10 9 10 9 10 8 11 8 11 15 21 15 21 16 22 16 22 1 12 1 12 13 23 13 23 14 24 14 24 17 27 17 27 17 28 17 28 14 25 14 25 13 26 13 26 12 26 12 26 16 29 16 29 15 29 15 -49.0705 -170.1404 73.128 17.0142 -163.3209 57.7713 175.0741 -63.2181 -174.568 -57.2651 64.4426 -56.1415 61.1613 -177.1309 147.6639 -35.6786 23.1918 -160.1506 -97.4714 79.1861 99.518 -77.0305 -136.515 46.9365 -17.7125 165.739 -177.3174 6.4602 6.0181 -170.2044 -176.4978 3.9218 0.1301 -179.4503 176.4382 -5.4212 -0.1512 177.9895 5.002 -174.6495 -178.722 1.6265 175.4289 -3.6011 -0.8937 -179.9238 179.1913 0.0402 -1.1378 179.7112 0.0784 -179.664 179.658 -0.0845 -0.0359 179.4877 -178.1829 1.3407 -0.3109 -179.8381 178.6777 -0.8495 -0.1027 -179.5839 179.0233 -0.4579 0.8248 -179.697 -179.6466 -0.1684 -0.2662 -179.8197 179.4756 -0.0779 0.2456 179.7992 -179.2773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,9,10,11,12,4,6,7,3,8,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:29OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s5;s1s7;s6;s6;s7;s8;s11;s12s13;s9;s10;s15s16;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.107989 0.000000 2.442830 2.422741 0.000000 1.431631 3.597119 1.528894 0.000000 2.882529 1.225793 1.518174 2.472584 0.000000 3.784046 2.862335 1.513974 2.523652 2.524874 0.000000 2.439308 2.353851 2.536836 2.752527 1.479470 3.830411 0.000000 1.370913 3.598161 2.824303 2.331375 2.483546 4.258998 1.398325 0.000000 4.883185 3.339113 2.519045 3.755120 3.353765 1.394388 4.769138 5.321777 0.000000 4.298154 3.657043 2.519042 2.888444 3.353565 1.394430 4.491912 4.827598 2.415955 0.000000 3.701122 2.816219 3.834016 4.128317 2.497116 4.997605 1.397466 2.424430 5.821176 5.614439 0.000000 2.354707 4.767497 4.215278 3.577214 3.765642 5.651623 2.417502 1.395632 6.709281 6.156770 2.796951 0.000000 4.161375 4.209016 4.946274 4.933071 3.773002 6.223431 2.414109 2.792024 7.111352 6.783606 1.395375 2.417863 0.000000 3.640618 5.009945 5.098940 4.714594 4.266287 6.497203 2.787800 2.416263 7.491469 7.015977 2.418918 1.395128 1.395060 0.000000 6.127030 4.392461 3.802427 4.880114 4.582604 2.415259 6.027942 6.609537 1.394908 2.789795 7.025540 8.004610 8.349787 8.778626 0.000000 5.671742 4.638557 3.802340 4.249390 4.582307 2.415177 5.810946 6.218461 2.789659 1.394861 6.855058 7.547441 8.072331 8.376407 2.415969 0.000000 6.457698 4.947337 4.302816 5.078738 5.086700 2.788842 6.468892 6.989953 2.415907 2.416045 7.477303 8.369462 8.775731 9.169757 1.394780 1.394929 0.000000 2.640660 2.916860 1.099285 2.143507 2.106875 2.141074 2.945398 3.098705 2.628577 3.370867 4.189954 4.395609 5.223893 5.306776 4.002514 4.524712 4.775102 0.000000 2.040594 4.497847 2.171621 1.096432 3.437718 2.755740 3.814582 3.246453 3.851401 2.999896 5.200769 4.365817 5.957334 5.613895 4.846065 4.201261 4.989299 2.507327 0.000000 2.041770 3.773299 2.210541 1.096972 2.770974 2.862381 2.943409 2.621296 4.235206 2.736679 4.174784 3.735366 4.939767 4.763253 5.194664 4.066495 5.126803 3.088380 1.766769 0.000000 4.994744 3.372842 2.732264 4.107503 3.426029 2.161967 4.772564 5.351882 1.086718 3.405453 5.754784 6.689400 7.018573 7.419626 2.147117 3.876317 3.395906 2.429711 4.247711 4.774929 0.000000 3.961576 3.929014 2.766281 2.611915 3.449416 2.180667 4.293401 4.473382 3.415709 1.084168 5.397022 5.697105 6.437181 6.567139 3.872873 2.122954 3.379205 3.756854 2.806838 2.076852 4.327230 0.000000 4.603234 2.552553 4.229848 4.804440 2.735076 5.169615 2.171327 3.417183 5.833616 5.792033 1.086344 3.883068 2.143818 3.395591 6.940787 6.905686 7.416336 4.607785 5.880279 4.815297 5.746992 5.686099 0.000000 2.578856 5.723268 4.823408 3.930369 4.641499 6.243508 3.406485 2.160739 7.327134 6.688366 3.883684 1.086777 3.399160 2.150008 8.612071 8.075531 8.940414 4.930547 4.503043 4.111341 7.321561 6.171557 4.969721 0.000000 5.247488 4.879440 5.925468 5.992133 4.648085 7.139903 3.399408 3.878344 7.967183 7.686439 2.153824 3.401166 1.086327 2.153359 9.170618 8.927635 9.602720 6.197301 7.029508 5.952495 7.844496 7.347889 2.463405 4.293265 0.000000 4.507154 6.076569 6.150759 5.670554 5.352337 7.560367 3.874006 3.400377 8.563463 8.047885 3.402181 2.153788 2.153744 1.086213 9.856126 9.411520 10.235438 6.321052 6.507463 5.690457 8.474767 7.548699 4.288086 2.473037 2.478605 0.000000 7.012543 5.079766 4.671971 5.835341 5.385657 3.399661 6.843586 7.471975 2.154277 3.875962 7.778660 8.858415 9.118762 9.597436 1.086167 3.400253 2.154060 4.695175 5.773872 6.227795 2.469818 4.958941 7.620532 9.478327 9.901723 10.674976 0.000000 6.295815 5.453287 4.672308 4.880850 5.384444 3.399873 6.500643 6.849277 3.875848 2.154641 7.502053 8.113697 8.662059 8.934977 3.399982 1.086201 2.153793 5.474820 4.794163 4.495678 4.962495 2.435610 7.561797 8.598225 9.497251 9.935555 4.296831 0.000000 7.521731 5.917586 5.388868 6.129336 6.137742 3.874893 7.525443 8.064099 3.400136 3.400201 8.494457 9.438982 9.804106 10.227053 2.154030 2.154098 1.086052 5.840038 5.986973 6.126840 4.290877 4.268713 8.379155 10.004364 10.604981 11.291818 2.480877 2.480279 0.000000 1.3861073 0.2621395 0.2396555 -9.92318 -9.91846 -9.91779 -9.91753 -9.91434 -9.91078 -9.90818 -9.90376 -9.90340 -9.90316 -9.90218 -9.90211 -1.01059 -0.97224 -0.79926 -0.79444 -0.74883 -0.70805 -0.69831 -0.68319 -0.66765 -0.61435 -0.58922 -0.55843 -0.54756 -0.53938 -0.50352 -0.48812 -0.47030 -0.45986 -0.44742 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13226 0.85939 0.94323 0.89217 1.01694 1.17518 1.27067 0.16576 0.33845 0.42502 1.13247 0.85919 0.97497 0.84691 1.31208 1.10233 0.97939 0.40547 0.21974 0.33971 1.17418 0.81391 0.72044 0.65251 0.89179 0.87453 0.92399 0.08236 0.03351 0.21251 1.17434 0.81409 0.74407 0.64916 0.73680 0.94060 0.94066 0.08341 0.16409 0.16539 1.17454 0.81366 0.79032 0.31627 0.92413 0.87937 0.69970 0.07131 0.08212 0.15909 1.17434 0.81391 0.75461 0.37053 0.88749 0.81678 0.90480 -0.12758 0.09970 -0.22658 1.17422 0.81382 0.74981 0.40145 0.91790 0.91290 0.83469 -0.02485 -0.16125 0.24223 1.17435 0.81376 0.77509 0.27943 0.91094 0.86282 0.80153 -0.06978 0.04497 0.17434 1.17435 0.81401 0.75442 0.53418 0.92239 0.79952 0.91357 0.07650 0.20571 0.22107 1.17432 0.81398 0.75075 0.53368 0.92977 0.81126 0.90551 0.08802 0.22953 0.13476 1.17437 0.81398 0.75578 0.55265 0.92701 0.95445 0.74185 0.05590 0.18280 0.20601 1.17430 0.81404 0.74995 0.53588 0.91362 0.94666 0.79086 0.05268 0.17048 0.23690 1.17435 0.81413 0.75264 0.51952 0.92991 0.92602 0.77935 0.04989 0.05708 0.24132 1.17441 0.81409 0.76014 0.50988 0.94794 0.91928 0.74795 0.14457 -0.03667 0.22309 1.17438 0.81410 0.75615 0.51079 0.92521 0.79571 0.90402 0.06450 0.22014 0.07530 1.17437 0.81408 0.75466 0.52140 0.91983 0.79400 0.91268 0.01835 0.19881 0.15525 1.17438 0.81413 0.75579 0.52014 0.93700 0.79488 0.89375 0.14507 0.18555 0.02120 0.51088 0.21524 0.51710 0.22582 0.51929 0.26952 0.52042 0.23816 0.52316 0.25517 0.51387 0.20506 0.51507 0.22444 0.51952 0.24178 0.51948 0.24072 0.52049 0.24704 0.52089 0.24828 0.52045 0.24563 0.5572 1.7923 0.2671 1.8958 -81.2335 -102.8543 -94.7642 -2.4427 1.6058 3.5271 11.7172 -9.9036 -1.8136 -2.4427 1.6058 3.5271 26.2449 1.1327 -4.9619 17.9231 -18.0453 12.3153 -20.6857 -0.9703 3.4056 -13.1693 -4343.8187 -795.8581 -345.3568 82.2592 5.6689 -34.0338 -12.4548 -15.1386 12.0779 -948.6238 -899.2671 -191.4636 19.8996 17.3559 -0.3979 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 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,9,10,11,12,4,6,7,3,8,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:29OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s5;s1s7;s6;s6;s7;s8;s11;s12s13;s9;s10;s15s16;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.216078 0.000000 2.518910 2.469802 0.000000 1.483047 3.658209 1.548669 0.000000 2.954915 1.263665 1.547130 2.520949 0.000000 3.842589 2.941797 1.521743 2.515299 2.595995 0.000000 2.477876 2.414852 2.557607 2.814293 1.488494 3.898246 0.000000 1.398450 3.698853 2.887632 2.426654 2.541741 4.346135 1.427914 0.000000 4.698427 4.068720 2.545705 3.439944 3.786193 1.417069 5.059823 5.382112 0.000000 4.629011 3.117745 2.560889 3.248464 3.105466 1.418464 4.397322 4.996365 2.440637 0.000000 3.752299 2.886832 3.875789 4.224540 2.522230 5.105412 1.423027 2.451266 6.278993 5.446989 0.000000 2.394557 4.883973 4.292428 3.703556 3.837523 5.758695 2.471443 1.414397 6.762817 6.378095 2.833654 0.000000 4.225679 4.289552 5.005316 5.062614 3.815182 6.343803 2.459650 2.828496 7.491265 6.725627 1.403926 2.459710 0.000000 3.687800 5.110286 5.164176 4.845709 4.322076 6.610819 2.836103 2.436067 7.691174 7.118711 2.441362 1.407499 1.421943 0.000000 5.988228 5.047157 3.850130 4.633435 4.974462 2.460988 6.322474 6.700746 1.413150 2.824341 7.495346 8.094726 8.757473 9.013417 0.000000 5.930972 4.313381 3.856730 4.489641 4.474343 2.457310 5.802365 6.391852 2.818079 1.411614 6.810067 7.773186 8.108966 8.527069 2.443794 0.000000 6.515973 5.152281 4.365785 5.066074 5.256935 2.845519 6.638091 7.134597 2.447779 2.451078 7.728110 8.540292 9.032698 9.386087 1.413413 1.414417 0.000000 2.709316 2.994848 1.111374 2.155844 2.134823 2.157713 2.921898 3.107114 2.622858 3.450081 4.166887 4.397804 5.199453 5.283525 4.031403 4.610285 4.846570 0.000000 2.061245 4.571516 2.201875 1.100360 3.492291 2.758256 3.859046 3.306142 3.273020 3.606057 5.276915 4.451091 6.057956 5.707646 4.373667 4.625375 4.949681 2.511829 0.000000 2.112318 3.778141 2.196896 1.109196 2.793431 2.806192 3.049231 2.789475 3.930813 3.029025 4.337382 3.972938 5.170438 5.015666 4.925505 4.236428 5.053113 3.087770 1.803312 0.000000 4.618037 4.477260 2.743651 3.596409 4.053377 2.178157 5.175372 5.355565 1.097558 3.436036 6.405897 6.661417 7.529716 7.630576 2.176719 3.915613 3.440241 2.364583 3.301737 4.339179 0.000000 4.507518 2.796588 2.775405 3.281502 2.842401 2.182194 3.958668 4.654426 3.436550 1.095664 4.865829 5.959708 6.112477 6.576001 3.919630 2.172309 3.439779 3.816441 3.888728 2.789038 4.345477 0.000000 4.629778 2.540441 4.210433 4.847460 2.692184 5.221046 2.158753 3.430946 6.388921 5.419988 1.095351 3.928507 2.187326 3.447598 7.504688 6.695611 7.641608 4.537356 5.910907 4.906617 6.599706 4.810721 0.000000 2.587712 5.832699 4.885131 4.030056 4.704814 6.321342 3.452791 2.166095 7.224474 6.996869 3.927375 1.093929 3.460776 2.190348 8.549142 8.354920 9.053306 4.924476 4.560248 4.326280 7.050445 6.643975 5.022030 0.000000 5.319873 4.958134 5.988254 6.130131 4.693204 7.270696 3.452073 3.922952 8.425994 7.578475 2.173274 3.448141 1.094488 2.186480 9.663492 8.930912 9.891960 6.172893 7.139914 6.194211 8.479933 6.912368 2.532184 4.364893 0.000000 4.559091 6.185528 6.224801 5.813595 5.417433 7.682515 3.931774 3.427105 8.741625 8.191194 3.433779 2.166173 2.185434 1.095673 10.074010 9.597299 10.460325 6.300783 6.611501 5.966151 8.640977 7.629714 4.357685 2.519764 2.517128 0.000000 6.761861 5.985739 4.721645 5.475736 5.903657 3.450369 7.226414 7.542077 2.177294 3.920029 8.407701 8.910788 9.649515 9.865197 1.095716 3.438969 2.180080 4.710559 5.078854 5.865736 2.502741 5.015254 8.425690 9.311010 10.560876 10.910662 0.000000 6.675017 4.860486 4.733555 5.261721 5.144938 3.447242 6.406234 7.052420 3.913806 2.174743 7.299956 8.389655 8.585263 9.066901 3.437529 1.095764 2.178935 5.577541 5.464397 4.818107 5.011322 2.496270 7.112276 8.995730 9.346266 10.120893 4.346077 0.000000 7.579697 6.142947 5.461408 6.118867 6.323849 3.941242 7.713070 8.218961 3.442068 3.444001 8.774216 9.621606 10.090315 10.464619 2.181084 2.181848 1.095728 5.921299 5.944731 6.054903 4.346367 4.343512 8.641626 10.122618 10.930298 11.538643 2.514716 2.512313 0.000000 1.3785731 0.2517800 0.2282514 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7215 LenP2D= 24292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.83D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -728.011277012981 -728.015355025572 -0.004078012591 -728.181850597485 -0.166495571913 -728.239600560080 -0.057749962595 -728.270696741613 -0.031096181533 -728.272447623826 -0.001750882212 -728.272697053792 -0.000249429966 -728.272725430905 -0.000028377114 -728.272727532002 -0.000002101097 -728.272648917846 0.000078614156 -728.272648991145 -0.000000073299 -728.272649120436 -0.000000129291 -728.272649204086 -0.000000083649 -728.272649223198 -0.000000019113 -728.272649224178 -0.000000000980 -728.272649224218 -0.000000000040 -728.272649224218 0.000000000000 -728.272649224 17 7.257324625569e+02 -3.915347441477e+03 1.352029160117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19230663e-01 7.05139292e-01 1.05096463e-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 8 8 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 0.008759269 0.017582269 -0.009885767 -0.024125670 -0.049549923 0.005335858 -0.009286950 0.004207911 0.006827016 -0.019876428 0.008768225 -0.002174505 0.022158576 0.023655684 -0.003431331 0.020379193 0.005305327 -0.006860208 -0.019839452 -0.001870908 0.001318966 0.021248188 0.003929596 -0.002630638 -0.002555246 -0.003743626 -0.008136819 -0.004115443 0.002038133 0.011690342 0.012347720 -0.008251943 0.003158587 0.012607974 0.009917603 -0.001128250 0.003032796 -0.015986244 0.003372926 0.006469777 0.007453483 -0.001541421 -0.006014279 -0.005380735 -0.007455269 -0.004514526 0.002495650 0.008267011 -0.012922137 -0.001295697 0.003707570 0.001566072 0.001810410 -0.006939085 -0.000995545 0.003222305 -0.002440357 -0.002595230 -0.004684672 0.007582388 0.003910669 -0.001626782 -0.004974702 0.006694531 0.003227862 0.002611134 -0.007467998 -0.003106405 -0.000398373 -0.001717992 0.005893276 -0.000991650 0.003737451 -0.004491761 0.001504709 0.005868011 0.002177202 0.000391201 -0.003988256 -0.003034045 -0.004133144 -0.002192935 0.002163646 0.005786402 -0.006572142 -0.000825843 0.001567409 0.049549923 0.009990431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.287619659360 -728.287662715938 -0.000043056577 -728.287662494091 0.000000221847 -728.287662864083 -0.000000369992 -728.287662924133 -0.000000060049 -728.287662934223 -0.000000010091 -728.287662935005 -0.000000000782 -728.287662935002 0.000000000003 -728.287662935016 -0.000000000013 -728.287662935 9 7.246342698549e+02 -3.877332313969e+03 1.333704810182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13235 0.85932 0.94775 0.90576 0.99064 1.18765 1.24571 0.18180 0.37420 0.41889 1.13254 0.85913 0.97742 0.86737 1.30712 1.04863 1.00763 0.41385 0.24718 0.33216 1.17425 0.81392 0.71773 0.68187 0.88071 0.85810 0.92081 0.08200 0.03834 0.21703 1.17446 0.81406 0.74829 0.64529 0.70329 0.91542 0.95416 0.06929 0.11786 0.21794 1.17461 0.81373 0.78581 0.35794 0.91738 0.82441 0.72392 0.06768 0.11100 0.14908 1.17438 0.81396 0.75344 0.39967 0.88562 0.77776 0.92151 -0.16088 0.20186 -0.29113 1.17428 0.81387 0.74532 0.44718 0.90927 0.88558 0.84090 -0.04764 -0.12186 0.18794 1.17445 0.81378 0.77405 0.34591 0.89133 0.84637 0.79290 -0.07838 0.05368 0.16791 1.17439 0.81404 0.75189 0.55930 0.92005 0.76298 0.92878 0.07343 0.25652 0.20331 1.17438 0.81400 0.75271 0.55272 0.93201 0.75675 0.92408 0.09566 0.23717 0.12862 1.17441 0.81399 0.75602 0.56719 0.92214 0.91739 0.76198 0.04722 0.19060 0.20573 1.17433 0.81408 0.74938 0.54774 0.90006 0.92028 0.81293 0.05226 0.16679 0.23180 1.17438 0.81417 0.75149 0.53370 0.92570 0.89299 0.79736 0.06103 0.08040 0.21814 1.17445 0.81412 0.76010 0.52865 0.94323 0.88236 0.76451 0.13786 0.00436 0.18772 1.17442 0.81414 0.75522 0.52277 0.92364 0.75332 0.92719 0.06330 0.24561 0.04563 1.17441 0.81413 0.75522 0.53106 0.91587 0.75160 0.93726 -0.01179 0.24801 0.12653 1.17442 0.81416 0.75553 0.53688 0.93766 0.75291 0.91081 0.13284 0.24494 -0.01886 0.50709 0.22640 0.51461 0.23654 0.51167 0.26523 0.51631 0.25267 0.51561 0.24490 0.50990 0.21377 0.51072 0.23255 0.51491 0.24947 0.51510 0.25022 0.51603 0.25722 0.51594 0.25748 0.51577 0.25466 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 O O 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 -0.244099 -0.193030 -0.384773 -0.360052 0.074437 0.523810 0.165158 0.218016 -0.444700 -0.368093 -0.356666 -0.369664 -0.249349 -0.197364 -0.225242 -0.242315 -0.241305 0.266508 0.248857 0.223102 0.231019 0.239496 0.276326 0.256731 0.235630 0.234675 0.226745 0.226572 0.229571 0.00000 2.47927362e-01 7.83409116e-01 -1.77360408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6302 1.9912 -0.4508 2.1367 -79.4680 -105.4142 -94.4477 -3.5655 2.2145 0.9660 13.6420 -12.3042 -1.3378 -3.5655 2.2145 0.9660 24.5353 6.4122 -14.3866 22.5142 -4.1238 2.4681 -25.0731 -1.7428 -5.1442 -6.5851 -4480.7131 -691.9046 -449.5283 30.8659 -4.2937 -11.6621 111.9253 -31.1079 114.3134 -1016.3258 -928.9426 -200.4421 -12.0130 10.0465 -1.7605 0 -728.2876629 6.605E-9 2.388E-5 10.1424737,-9.147886,-0.9945878,-2.6508773,1.6464317,0.7182006 C01 [X(C15H12O2)] 0.2479274 0.7834091 -0.1773604 @ 0.000061748 0.000039923 -0.000061530 -0.000017161 -0.000009258 -0.000005260 0.000000272 0.000032240 0.000007015 -0.000124023 -0.000040048 0.000051252 0.000045822 0.000002409 0.000008807 -0.000017639 0.000024964 -0.000058925 -0.000033291 0.000016790 -0.000014618 0.000006881 -0.000060258 0.000030258 -0.000002222 -0.000002420 0.000025327 0.000004285 -0.000006079 0.000013064 0.000032967 -0.000010130 0.000006567 0.000017924 0.000004154 -0.000000872 -0.000028853 -0.000017338 -0.000001934 -0.000001951 0.000018717 -0.000015692 0.000014028 -0.000000236 0.000002441 0.000004866 -0.000011061 0.000021531 0.000003724 0.000022537 0.000003357 0.000007610 -0.000007539 -0.000002978 0.000008928 0.000009621 -0.000002424 0.000015837 0.000002429 -0.000004560 0.000000487 -0.000000307 -0.000000931 0.000001263 0.000000444 0.000008488 -0.000003596 -0.000000697 -0.000005908 -0.000002441 -0.000003622 -0.000002648 0.000003359 -0.000001087 -0.000004266 0.000001578 -0.000009459 -0.000003260 -0.000002447 0.000003479 0.000006719 0.000004345 0.000004816 0.000001835 -0.000002301 -0.000002985 -0.000000854 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,9,10,11,12,4,6,7,3,8,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:29OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s5;s1s7;s6;s6;s7;s8;s11;s12s13;s9;s10;s15s16;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000160767 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,9,10,11,12,4,6,7,3,8,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:29OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s5;s1s7;s6;s6;s7;s8;s11;s12s13;s9;s10;s15s16;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12427.inp" -scrdir="/scratch/" chk=000160767-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160767 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000256 0.000047 0.081429 0.026036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.616424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.7055229271 194 456 194 59 59 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 29 29 29 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 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,9,10,11,12,4,6,7,3,8,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:29OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s5;s1s7;s6;s6;s7;s8;s11;s12s13;s9;s10;s15s16;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.216079 0.000000 2.518909 2.469803 0.000000 1.483047 3.658209 1.548669 0.000000 2.954915 1.263666 1.547130 2.520949 0.000000 3.842588 2.941797 1.521743 2.515299 2.595995 0.000000 2.477877 2.414853 2.557607 2.814294 1.488494 3.898246 0.000000 1.398450 3.698853 2.887631 2.426653 2.541740 4.346135 1.427915 0.000000 4.698428 4.068721 2.545706 3.439945 3.786194 1.417070 5.059823 5.382112 0.000000 4.629011 3.117745 2.560889 3.248464 3.105467 1.418464 4.397322 4.996365 2.440637 0.000000 3.752299 2.886832 3.875788 4.224539 2.522229 5.105412 1.423027 2.451266 6.278993 5.446989 0.000000 2.394558 4.883973 4.292428 3.703555 3.837522 5.758694 2.471443 1.414398 6.762817 6.378096 2.833653 0.000000 4.225680 4.289552 5.005316 5.062614 3.815182 6.343803 2.459650 2.828497 7.491265 6.725627 1.403926 2.459710 0.000000 3.687800 5.110286 5.164175 4.845709 4.322075 6.610818 2.836103 2.436067 7.691175 7.118711 2.441361 1.407499 1.421942 0.000000 5.988228 5.047158 3.850130 4.633435 4.974463 2.460989 6.322474 6.700746 1.413150 2.824342 7.495346 8.094726 8.757473 9.013417 0.000000 5.930971 4.313381 3.856730 4.489641 4.474343 2.457311 5.802365 6.391852 2.818079 1.411613 6.810067 7.773186 8.108966 8.527069 2.443795 0.000000 6.515973 5.152281 4.365786 5.066075 5.256935 2.845519 6.638091 7.134597 2.447779 2.451078 7.728111 8.540293 9.032698 9.386088 1.413413 1.414417 0.000000 2.709316 2.994848 1.111374 2.155844 2.134823 2.157713 2.921899 3.107114 2.622859 3.450081 4.166887 4.397804 5.199453 5.283525 4.031403 4.610285 4.846570 0.000000 2.061245 4.571517 2.201876 1.100360 3.492291 2.758256 3.859047 3.306142 3.273020 3.606058 5.276915 4.451091 6.057957 5.707646 4.373667 4.625375 4.949682 2.511830 0.000000 2.112318 3.778142 2.196896 1.109197 2.793432 2.806192 3.049232 2.789475 3.930813 3.029026 4.337383 3.972939 5.170438 5.015666 4.925505 4.236427 5.053113 3.087771 1.803313 0.000000 4.618037 4.477260 2.743651 3.596409 4.053377 2.178156 5.175371 5.355565 1.097558 3.436035 6.405896 6.661417 7.529716 7.630576 2.176719 3.915612 3.440241 2.364582 3.301737 4.339179 0.000000 4.507518 2.796588 2.775405 3.281503 2.842401 2.182193 3.958668 4.654426 3.436550 1.095664 4.865829 5.959708 6.112476 6.576001 3.919631 2.172309 3.439779 3.816441 3.888729 2.789038 4.345476 0.000000 4.629778 2.540441 4.210432 4.847460 2.692184 5.221046 2.158752 3.430946 6.388921 5.419988 1.095351 3.928507 2.187325 3.447597 7.504689 6.695611 7.641608 4.537356 5.910907 4.906617 6.599706 4.810720 0.000000 2.587713 5.832700 4.885131 4.030056 4.704814 6.321342 3.452792 2.166096 7.224475 6.996869 3.927375 1.093929 3.460776 2.190348 8.549143 8.354921 9.053307 4.924476 4.560249 4.326281 7.050445 6.643975 5.022030 0.000000 5.319873 4.958134 5.988254 6.130131 4.693204 7.270695 3.452073 3.922953 8.425995 7.578476 2.173274 3.448141 1.094488 2.186480 9.663492 8.930912 9.891961 6.172893 7.139914 6.194211 8.479933 6.912368 2.532184 4.364893 0.000000 4.559091 6.185529 6.224800 5.813595 5.417432 7.682515 3.931774 3.427105 8.741625 8.191195 3.433779 2.166173 2.185435 1.095673 10.074010 9.597299 10.460325 6.300783 6.611501 5.966151 8.640976 7.629714 4.357685 2.519763 2.517129 0.000000 6.761861 5.985739 4.721645 5.475736 5.903657 3.450369 7.226414 7.542077 2.177294 3.920029 8.407700 8.910788 9.649515 9.865197 1.095715 3.438969 2.180080 4.710559 5.078854 5.865736 2.502741 5.015253 8.425690 9.311011 10.560876 10.910662 0.000000 6.675018 4.860487 4.733556 5.261722 5.144939 3.447243 6.406235 7.052420 3.913807 2.174743 7.299957 8.389656 8.585263 9.066901 3.437530 1.095765 2.178936 5.577542 5.464398 4.818107 5.011322 2.496270 7.112277 8.995731 9.346266 10.120894 4.346077 0.000000 7.579696 6.142947 5.461408 6.118866 6.323849 3.941242 7.713070 8.218960 3.442068 3.444000 8.774216 9.621606 10.090315 10.464619 2.181084 2.181848 1.095728 5.921298 5.944731 6.054903 4.346366 4.343511 8.641626 10.122618 10.930297 11.538643 2.514716 2.512313 0.000000 C15H12O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,9,10,11,12,4,6,7,3,8,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:29OO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s5;s1s7;s6;s6;s7;s8;s11;s12s13;s9;s10;s15s16;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3785728 0.2517800 0.2282514 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= 8001 NPrTT= 41434 LenC2= 7215 LenP2D= 24292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.83D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -728.040978733813 -728.006873972995 0.034104760818 -728.194063566722 -0.187189593727 -728.261553803129 -0.067490236407 -728.284302273388 -0.022748470260 -728.287311798077 -0.003009524688 -728.287606427104 -0.000294629027 -728.287630344253 -0.000023917149 -728.287635117086 -0.000004772832 -728.287631886650 0.000003230436 -728.287631761086 0.000000125564 -728.287632093971 -0.000000332885 -728.287632145781 -0.000000051810 -728.287632174667 -0.000000028886 -728.287632176428 -0.000000001761 -728.287632176480 -0.000000000051 -728.287632176505 -0.000000000025 -728.287632176516 -0.000000000011 -728.287632177 18 7.246344676094e+02 -3.877332647768e+03 1.333705025055e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614120. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.85D-15 1.11D-09 XBig12= 4.90D+02 1.16D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 1.24D+02 1.61D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 6.15D-01 9.26D-02. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 3.98D-04 2.01D-03. 68 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 1.03D-07 3.48D-05. 9 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 9.87D-12 2.31D-07. 3 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 1.78D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.148 1.948 140.819 -3.240 9.223 101.365 426.623 23.755 321.598 -11.502 25.505 190.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1726.700S Tue Sep 5 14:54:06 2017 -18.80821 -18.75724 -9.99446 -9.98370 -9.97010 -9.93155 -9.92683 -9.92638 -9.92322 -9.92037 -9.91859 -9.91560 -9.91012 -9.90966 -9.90897 -9.90849 -9.90770 -0.98807 -0.95245 -0.79118 -0.78590 -0.74307 -0.70386 -0.69353 -0.67761 -0.66497 -0.60729 -0.58793 -0.55294 -0.54872 -0.53668 -0.50055 -0.48327 -0.46353 -0.45592 -0.44395 -0.41863 -0.40956 -0.40742 -0.39778 -0.39425 -0.38138 -0.37739 -0.37112 -0.36144 -0.35810 -0.33762 -0.33373 -0.32657 -0.31624 -0.30916 -0.30102 -0.29640 -0.28354 -0.24149 -0.22957 -0.22508 -0.21030 -0.20618 -0.10021 -0.04480 -0.04248 -0.04028 -0.01306 0.04005 0.08387 0.08984 0.09062 0.10050 0.10241 0.11671 0.12427 0.12940 0.13005 0.13334 0.14059 0.15050 0.15491 0.15940 0.16755 0.17567 0.19116 0.19942 0.20837 0.21526 0.22285 0.23600 0.23920 0.24503 0.25636 0.26598 0.26730 0.27208 0.27681 0.28419 0.28934 0.30089 0.31280 0.32166 0.32741 0.33187 0.33903 0.34417 0.35056 0.35464 0.36185 0.36790 0.36963 0.37601 0.38493 0.38956 0.39852 0.40323 0.40838 0.41159 0.41560 0.42176 0.42590 0.43697 0.44850 0.45607 0.47365 0.47667 0.48349 0.49503 0.51409 0.52724 0.53565 0.55629 0.56590 0.58329 0.60349 0.61075 0.61311 0.62645 0.63023 0.64067 0.66289 0.67357 0.69863 0.71562 0.74357 0.79679 0.81456 0.83508 0.85292 0.87777 0.89141 0.89897 0.90493 0.91291 0.92207 0.94022 0.96379 0.96784 0.97573 1.00813 1.02412 1.03174 1.05930 1.08411 1.11610 1.12212 1.12733 1.14265 1.16151 1.16932 1.19623 1.23288 1.26202 1.30182 1.33368 1.44008 1.45481 1.49658 1.69105 1.76903 22.26620 22.37883 22.49397 22.52424 22.55325 22.55575 22.56631 22.58394 22.63909 22.65696 22.67710 22.68536 22.69925 22.76396 22.77478 41.54368 41.55543 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 O O 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 -0.244128 -0.193049 -0.384755 -0.360109 0.074482 0.523895 0.165130 0.217997 -0.444683 -0.368151 -0.356624 -0.369596 -0.249314 -0.197407 -0.225241 -0.242296 -0.241273 0.266509 0.248850 0.223105 0.230983 0.239507 0.276324 0.256699 0.235617 0.234682 0.226732 0.226564 0.229549 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 O O C C C C C C C C C C C C C C C -0.244128 -0.193049 -0.118246 0.111846 0.074482 0.523895 0.165130 0.217997 -0.213700 -0.128644 -0.080300 -0.112897 -0.013696 0.037275 0.001491 -0.015732 -0.011724 0.00000 -2.44101295e-01 -7.57047869e-01 2.71660801e-01 2.49148136e+02 1.94768557e+00 1.40818662e+02 -3.24007992e+00 9.22329802e+00 1.01364926e+02 -8.1309 -4.0511 -0.0009 -0.0008 -0.0003 4.3258 32.4882 35.6724 75.6160 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1464 35.6138 75.6071 114.0362 152.3680 192.4802 240.7826 245.7594 271.8397 294.4658 379.9559 403.7841 433.1252 442.5410 492.1339 521.5061 528.3337 542.7676 591.2773 618.6882 651.6817 664.1653 703.6135 728.8141 758.1771 766.5255 777.4548 814.8935 839.6780 850.9988 878.6116 915.7958 940.2803 963.5954 973.5282 974.8622 991.1866 995.5254 996.2032 1023.5899 1027.5887 1048.1142 1066.9229 1085.7485 1107.1350 1161.4181 1173.5180 1192.2173 1194.3364 1200.2412 1203.7964 1218.3774 1268.1076 1280.3322 1303.7267 1335.4137 1364.7098 1383.6301 1394.4448 1441.6510 1443.7530 1456.7419 1469.3253 1485.8426 1571.8097 1588.5007 1594.7407 1614.6533 1621.6954 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