Gaussian 09 GINC-KIMIK2065 CBGUSER 000207678 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:10,18,7,17,5,15,14,6,16,12,13,8,11,9,4,3,2,1/CRV:2.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38OO1NNCCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;;s2s3s8;s7;s1s8;s8;s4s12;s11;s13s14;s1;s16;s17;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s12;s14;s15;s16;s16;s4;s4;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13466.inp" -scrdir="/scratch/" chk=000207678.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207678 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 12 12 13 14 14 15 16 16 16 17 17 18 18 11 16 9 6 9 25 13 34 35 6 7 19 20 21 22 10 23 24 9 11 12 26 27 28 14 13 29 15 15 30 31 17 32 33 18 36 37 38 1.3818 1.4628 1.2245 1.4824 1.3932 1.0205 1.4254 1.0117 1.0129 1.5364 1.5328 1.109 1.1082 1.1189 1.1121 1.5264 1.1072 1.1163 1.5007 1.4116 1.3968 1.0965 1.0955 1.0964 1.4013 1.4097 1.095 1.4089 1.3943 1.086 1.0891 1.4963 1.1055 1.106 1.3292 1.1057 1.082 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 6 6 9 13 13 34 6 6 6 7 7 19 3 3 3 5 5 21 5 5 5 10 10 23 9 9 11 2 2 3 7 7 7 26 26 27 1 1 8 8 8 13 4 4 12 11 11 15 13 13 14 1 1 1 17 17 32 16 16 18 17 17 37 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 16 9 25 25 34 35 35 7 19 20 19 20 20 5 21 22 21 22 22 10 23 24 23 24 24 11 12 12 3 8 8 26 27 28 27 28 28 8 14 14 13 29 29 12 15 15 15 30 30 14 31 31 17 32 33 32 33 33 18 36 36 37 38 38 118.2289 120.147 116.3545 120.5649 114.6937 114.5974 110.5273 112.9578 109.6861 108.7383 110.0404 109.8517 105.2735 112.7868 108.5751 107.9704 109.3608 110.9639 106.989 111.7235 110.0969 109.7004 109.8176 109.3552 105.9817 124.7749 116.5606 118.6389 121.2393 121.7886 116.7781 111.6041 111.3287 111.6224 107.4967 107.2035 107.3462 114.3917 124.337 121.2711 120.7057 118.6536 120.6398 119.9901 120.1615 119.666 119.4903 121.3038 119.2052 120.2268 120.1913 119.5793 103.3697 108.3288 108.6045 112.9009 112.4134 110.8072 123.1626 114.1734 122.6633 122.879 124.292 112.829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 16 16 11 11 11 9 9 9 25 25 25 6 6 25 25 34 34 35 35 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 23 23 23 24 24 24 11 11 12 12 9 9 12 12 9 9 11 11 1 1 8 8 8 8 29 29 4 4 12 12 11 11 30 30 1 1 32 32 33 33 16 16 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 11 11 16 16 16 6 6 6 6 6 6 9 9 9 9 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 8 14 17 32 33 5 21 22 5 21 22 2 8 2 8 12 15 12 15 3 21 22 3 21 22 3 21 22 10 23 24 10 23 24 10 23 24 26 27 28 26 27 28 26 27 28 2 3 2 3 1 14 1 14 13 29 13 29 15 30 15 30 4 15 4 15 14 31 14 31 13 31 13 31 18 36 18 36 18 36 37 38 37 38 -175.5096 4.6411 176.7319 -63.2621 57.1594 -95.7713 25.5955 141.257 64.9615 -173.6717 -58.0102 -9.6031 175.3715 -169.5195 15.4551 154.5218 -30.4019 25.1048 -159.8189 -71.4712 167.6089 49.8154 51.6779 -69.2419 172.9645 166.311 45.3912 -72.4024 -174.8247 -52.5225 63.7358 62.2229 -175.4749 -59.2166 -53.2331 69.0691 -174.6726 -59.1871 -179.3043 60.7576 178.3508 58.2336 -61.7045 62.452 -57.6652 -177.6033 148.3006 -36.7034 -29.8276 145.1683 1.9669 -178.1786 -179.9407 -0.0862 178.5864 -1.0641 0.3381 -179.3123 179.6638 -0.0256 -0.1756 -179.8651 174.7719 -0.3289 -5.5846 179.3146 -175.031 4.3782 0.0612 179.4704 0.1866 -179.2262 179.8827 0.4698 176.2433 -4.0495 59.4169 -120.876 -66.8368 112.8704 179.6649 -0.2282 -0.0178 -179.9108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9823 LenP2D= 31405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.58D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00194 0.00303 0.00340 0.00411 0.00467 0.00663 0.00880 0.01326 0.01359 0.01661 0.01736 0.01827 0.01908 0.01961 0.02044 0.02054 0.02099 0.02116 0.02117 0.02179 0.03168 0.03281 0.03381 0.03526 0.03597 0.04428 0.04775 0.04833 0.04961 0.05405 0.05481 0.05581 0.06641 0.07440 0.08339 0.08498 0.09489 0.11157 0.12225 0.12305 0.12864 0.13817 0.14900 0.15920 0.15983 0.15988 0.16000 0.16003 0.16005 0.16018 0.16031 0.16109 0.16133 0.16202 0.21652 0.21843 0.21985 0.22077 0.22172 0.22448 0.22916 0.23576 0.24571 0.24837 0.24996 0.25148 0.25725 0.28959 0.29199 0.29825 0.31701 0.31754 0.31995 0.32314 0.32708 0.32770 0.32808 0.32907 0.32963 0.33092 0.33132 0.33561 0.34082 0.34088 0.34198 0.34252 0.34473 0.34919 0.35626 0.35788 0.35871 0.37377 0.39468 0.41005 0.42235 0.43672 0.44522 0.44773 0.45134 0.45595 0.45836 0.46211 0.48459 0.53623 0.60350 0.80040 0.87391 RFO step: Lambda=-1.60072684D-08. 1 2 3 0.00219617 0.00000200 0.00000000 0.00000111 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.68929 2.79202 2.41407 2.77676 2.60683 1.94128 2.64216 1.91804 1.91854 2.92709 2.92129 2.09256 2.09721 2.08573 2.09418 2.91797 2.09831 2.09602 2.86967 2.70071 2.66902 2.09041 2.08980 2.09076 2.67075 2.68103 2.07232 2.68663 2.66328 2.06695 2.07249 2.84553 2.09410 2.09928 2.56100 2.07676 2.06970 2.07325 2.06466 2.12763 2.10744 2.04747 2.11283 2.10328 2.06707 1.98684 1.89789 1.88714 1.91618 1.90724 1.86443 1.97685 1.86992 1.89337 1.91408 1.91391 1.89363 1.96631 1.90628 1.90454 1.91244 1.90967 1.86164 2.20862 2.00854 2.06602 2.13405 2.10592 2.04313 1.93526 1.94861 1.93613 1.88203 1.87754 1.88150 2.05667 2.13542 2.09108 2.13816 2.02484 2.12017 2.10632 2.11732 2.05955 2.10873 2.10797 2.06646 2.10281 2.09623 2.08415 1.87582 1.91937 1.89318 1.94189 1.93137 1.90158 2.16162 2.01844 2.10277 2.12072 2.12430 2.03816 -3.04425 0.10254 3.00592 -1.16087 0.91711 -1.73586 0.37708 2.41814 1.36610 -2.80414 -0.76309 -0.02116 3.13443 -3.12442 0.03117 -3.14058 -0.00070 0.00288 -3.14042 -1.07608 3.11926 1.04159 1.06607 -1.02177 -3.09945 3.08431 0.99646 -1.08121 -3.09768 -0.96820 1.06078 1.05341 -3.10029 -1.07131 -0.98607 1.14342 -3.11079 -1.03809 -3.13715 1.04704 3.11909 1.02003 -1.07897 1.08372 -1.01535 -3.11434 3.08039 -0.07497 -0.05956 3.06827 0.00058 3.13711 3.14048 -0.00617 -3.13991 0.00553 0.00319 -3.13457 3.14048 0.00691 0.00419 -3.12939 -3.14140 0.00185 -0.00385 3.13940 3.13930 -0.00294 -0.00396 3.13699 0.00099 -3.13997 3.13475 -0.00621 2.20384 -0.96644 0.10162 -3.06865 -2.01506 1.09785 3.09856 -0.04045 -0.01303 3.13114 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -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 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0.00002 0.00004 0.00006 -0.00011 0.00052 0.00061 -0.00059 -0.00058 -0.00058 0.00315 0.00304 0.00302 0.00199 0.00188 0.00186 -0.00045 -0.00010 0.00067 0.00102 0.00094 0.00100 -0.00057 -0.00051 -0.00082 -0.00081 -0.00083 -0.00085 -0.00084 -0.00086 -0.00092 -0.00091 -0.00093 -0.00136 -0.00137 -0.00136 -0.00122 -0.00124 -0.00123 -0.00122 -0.00124 -0.00123 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00006 -0.00004 -0.00006 -0.00069 -0.00104 -0.00061 -0.00096 0.00022 0.00014 0.00014 0.00006 -0.00016 0.00001 -0.00009 0.00009 -0.00011 -0.00006 -0.00003 0.00002 0.00014 0.00009 -0.00004 -0.00010 -0.00011 -0.00007 -0.00005 -0.00001 0.00002 -0.00001 -0.00002 -0.00006 -0.00030 -0.00042 -0.00030 -0.00042 -0.00035 -0.00047 -0.00010 -0.00018 0.00003 -0.00005 2.68931 2.79211 2.41405 2.77682 2.60684 1.94122 2.64210 1.91801 1.91851 2.92709 2.92123 2.09256 2.09720 2.08574 2.09415 2.91798 2.09830 2.09601 2.86957 2.70072 2.66905 2.09041 2.08981 2.09076 2.67075 2.68105 2.07231 2.68665 2.66328 2.06694 2.07250 2.84555 2.09409 2.09927 2.56099 2.07674 2.06971 2.07326 2.06451 2.12748 2.10742 2.04760 2.11280 2.10328 2.06710 1.98687 1.89774 1.88722 1.91624 1.90726 1.86440 1.97682 1.86999 1.89328 1.91397 1.91407 1.89361 1.96631 1.90629 1.90456 1.91242 1.90966 1.86164 2.20860 2.00856 2.06602 2.13394 2.10598 2.04318 1.93522 1.94863 1.93618 1.88203 1.87754 1.88148 2.05666 2.13542 2.09109 2.13816 2.02490 2.12012 2.10632 2.11732 2.05954 2.10873 2.10797 2.06646 2.10281 2.09618 2.08419 1.87587 1.91934 1.89311 1.94189 1.93137 1.90162 2.16163 2.01840 2.10279 2.12076 2.12437 2.03805 -3.04373 0.10314 3.00532 -1.16145 0.91653 -1.73272 0.38012 2.42116 1.36808 -2.80227 -0.76123 -0.02162 3.13433 -3.12375 0.03220 -3.13964 0.00030 0.00231 -3.14093 -1.07690 3.11845 1.04076 1.06522 -1.02261 -3.10031 3.08339 0.99555 -1.08214 -3.09904 -0.96957 1.05942 1.05219 -3.10152 -1.07254 -0.98729 1.14218 -3.11202 -1.03817 -3.13722 1.04696 3.11901 1.01996 -1.07905 1.08366 -1.01539 -3.11439 3.07970 -0.07601 -0.06017 3.06731 0.00080 3.13725 3.14062 -0.00611 -3.14007 0.00554 0.00310 -3.13448 3.14037 0.00684 0.00416 -3.12937 -3.14126 0.00193 -0.00389 3.13930 3.13919 -0.00300 -0.00401 3.13698 0.00101 -3.13998 3.13473 -0.00627 2.20353 -0.96686 0.10132 -3.06907 -2.01542 1.09738 3.09846 -0.04063 -0.01300 3.13109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.008800 0.002196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.422606e-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 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 12 12 13 14 14 15 16 16 16 17 17 18 18 11 16 9 6 9 25 13 34 35 6 7 19 20 21 22 10 23 24 9 11 12 26 27 28 14 13 29 15 15 30 31 17 32 33 18 36 37 38 1.4231 1.4775 1.2775 1.4694 1.3795 1.0273 1.3982 1.015 1.0152 1.5489 1.5459 1.1073 1.1098 1.1037 1.1082 1.5441 1.1104 1.1092 1.5186 1.4292 1.4124 1.1062 1.1059 1.1064 1.4133 1.4187 1.0966 1.4217 1.4093 1.0938 1.0967 1.5058 1.1081 1.1109 1.3552 1.099 1.0952 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 6 6 9 13 13 34 6 6 6 7 7 19 3 3 3 5 5 21 5 5 5 10 10 23 9 9 11 2 2 3 7 7 7 26 26 27 1 1 8 8 8 13 4 4 12 11 11 15 13 13 14 1 1 1 17 17 32 16 16 18 17 17 37 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 16 9 25 25 34 35 35 7 19 20 19 20 20 5 21 22 21 22 22 10 23 24 23 24 24 11 12 12 3 8 8 26 27 28 27 28 28 8 14 14 13 29 29 12 15 15 15 30 30 14 31 31 17 32 33 32 33 33 18 36 36 37 38 38 118.2963 121.9043 120.7476 117.3112 121.0563 120.5091 118.4345 113.8375 108.7414 108.1252 109.7893 109.2769 106.8241 113.2652 107.1385 108.4819 109.6685 109.6588 108.4967 112.661 109.222 109.1219 109.575 109.4163 106.6642 126.5445 115.081 118.3744 122.2718 120.6606 117.0626 110.8822 111.647 110.9321 107.8322 107.5754 107.802 117.8383 122.3507 119.8102 122.5078 116.015 121.4768 120.6831 121.3135 118.0034 120.8212 120.7778 118.3994 120.4819 120.105 119.4131 107.4767 109.9718 108.4709 111.262 110.6595 108.9524 123.8517 115.648 120.4798 121.5084 121.7136 116.7779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 16 16 11 11 11 9 9 9 25 25 25 6 6 25 25 34 34 35 35 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 23 23 23 24 24 24 11 11 12 12 9 9 12 12 9 9 11 11 1 1 8 8 8 8 29 29 4 4 12 12 11 11 30 30 1 1 32 32 33 33 16 16 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 11 11 16 16 16 6 6 6 6 6 6 9 9 9 9 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 8 14 17 32 33 5 21 22 5 21 22 2 8 2 8 12 15 12 15 3 21 22 3 21 22 3 21 22 10 23 24 10 23 24 10 23 24 26 27 28 26 27 28 26 27 28 2 3 2 3 1 14 1 14 13 29 13 29 15 30 15 30 4 15 4 15 14 31 14 31 13 31 13 31 18 36 18 36 18 36 37 38 37 -174.4228 5.8751 172.2263 -66.5132 52.5468 -99.4577 21.6052 138.5492 78.2715 -160.6656 -43.7216 -1.2126 179.5898 -179.0162 1.7862 -179.9422 -0.0401 0.1649 -179.9329 -61.6547 178.7207 59.6787 61.0813 -58.5433 -177.5853 176.7178 57.0931 -61.9488 -177.4841 -55.4735 60.7781 60.356 -177.6334 -61.3817 -56.4976 65.513 -178.2353 -59.4781 -179.7457 59.9909 178.7108 58.4432 -61.8202 62.0926 -58.175 -178.4384 176.4932 -4.2955 -3.4126 175.7987 0.0333 179.7432 179.9364 -0.3537 -179.9033 0.3166 0.1827 -179.5975 179.9365 0.3957 0.2401 -179.3007 -179.9888 0.1059 -0.2205 179.8742 179.8684 -0.1682 -0.2269 179.7365 0.0566 -179.907 179.6081 -0.3555 126.2705 -55.3728 5.8225 -175.8208 -115.4546 62.9021 177.5345 -2.3177 -0.7466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:10,18,7,17,5,15,14,6,16,12,13,8,11,9,4,3,2,1/CRV:2.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38OO1NNCCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;;s2s3s8;s7;s1s8;s8;s4s12;s11;s13s14;s1;s16;s17;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s12;s14;s15;s16;s16;s4;s4;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.977498 0.000000 2.694941 2.282542 0.000000 5.593723 5.136026 6.048482 0.000000 4.202642 3.632530 2.514412 8.283923 0.000000 3.953550 2.789442 1.482406 7.336439 1.536399 0.000000 4.083815 4.835656 3.157417 8.969125 1.532761 2.558705 0.000000 2.348019 2.384834 2.465142 3.736238 4.639938 3.844374 5.233835 0.000000 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4.041848 6.535651 5.734624 5.235079 5.113144 3.788264 4.472005 6.231171 2.490295 4.929122 5.166823 2.884552 4.292899 0.000000 2.405537 6.377011 4.309410 7.929887 5.453820 5.168068 4.519239 4.831851 5.124692 5.528401 3.739225 6.117903 6.542095 4.361694 5.765905 1.505792 0.000000 3.527514 7.452251 5.296580 8.983691 6.363522 6.008372 5.373737 5.950811 6.206385 6.350822 4.837394 7.228505 7.605734 5.350144 6.754104 2.525379 1.355221 0.000000 4.861998 3.336454 2.780054 7.739006 1.107335 2.174308 2.185186 4.523009 3.289667 2.824196 5.196141 5.440080 6.721701 6.510095 7.170398 6.003018 5.916443 6.972115 0.000000 5.704234 4.383187 3.449817 9.133662 1.109794 2.168049 2.180399 5.709901 4.338012 2.786730 6.295540 6.739808 8.071308 7.688044 8.471599 6.752645 6.361229 7.155602 1.780229 0.000000 4.744325 2.408448 2.081626 7.290828 2.183639 1.103722 3.534986 4.056873 2.560500 4.751510 4.948407 4.921457 6.311294 6.316228 6.894101 6.087503 6.169598 7.013074 2.494693 2.476874 0.000000 4.232336 3.753713 2.102291 8.122039 2.186842 1.108192 2.843118 4.511770 3.289750 4.260974 4.918781 5.693288 6.951162 6.311258 7.196527 5.313279 5.045086 5.659042 3.092357 2.511108 1.795097 0.000000 4.536051 5.380463 3.404076 9.341451 2.180122 2.803815 1.110378 5.629150 4.696623 2.183150 5.610481 6.953002 8.062221 6.914918 8.025469 5.120014 4.298937 4.904835 3.097639 2.544544 3.806955 2.600660 0.000000 3.484754 4.598211 2.777770 8.022006 2.177922 2.843097 1.109166 4.470471 3.794003 2.180197 4.399064 5.744272 6.754237 5.630444 6.686081 4.143828 3.668456 4.690364 2.520928 3.093313 3.844361 3.206621 1.780319 0.000000 1.826535 3.222880 1.027279 6.322887 3.014471 2.181260 3.079532 2.579663 2.063650 4.546384 2.569554 3.971537 5.005074 3.954160 4.976731 3.085712 3.293446 4.284258 3.393423 3.991381 3.005145 2.458894 3.224830 2.516789 0.000000 5.873084 5.796224 4.735055 9.502190 2.833171 4.293858 2.196742 6.325181 5.460563 1.106195 6.535469 7.346928 8.411124 7.695845 8.551011 6.512950 6.008629 6.979912 2.635204 3.136321 4.949626 4.828488 3.108522 2.544273 4.851869 0.000000 5.859157 6.807450 5.194738 10.365677 3.537615 4.791401 2.206152 6.951642 6.207751 1.105877 6.843235 8.158880 9.143246 7.971324 9.040910 6.165213 5.285128 6.003076 3.836453 3.808937 5.678451 4.964126 2.535130 2.530389 5.002865 1.787698 0.000000 6.554820 6.440157 5.131711 10.645593 2.838036 4.271566 2.197517 7.196013 6.127340 1.106383 7.409460 8.331803 9.499067 8.684097 9.639455 7.175705 6.413510 7.125339 3.195811 2.598769 4.924960 4.451503 2.546354 3.106555 5.257403 1.785182 1.787506 0.000000 4.575597 2.324380 3.938454 2.717984 5.786040 4.952451 6.620486 2.134500 2.566878 7.734566 3.413044 1.096624 2.200040 3.898762 3.444986 5.878308 6.963269 8.080511 5.323691 6.608081 4.678319 5.763117 7.219667 6.101499 4.440591 7.451869 8.441716 8.398039 0.000000 2.747086 5.882561 5.105647 4.611534 7.231375 6.550412 6.985163 3.457207 4.809189 8.099041 2.185366 3.896570 3.436708 1.093783 2.156145 2.544807 4.038119 4.887247 7.205063 8.309678 7.106151 6.874054 7.226547 5.978949 4.474940 8.118512 8.187599 9.080252 4.992486 0.000000 4.651592 6.131258 6.283742 2.709627 8.492859 7.734241 8.593279 3.942660 5.455391 9.679523 3.441615 3.435826 2.188193 2.169607 1.096717 4.920337 6.421567 7.327152 8.225839 9.547485 7.988930 8.256356 9.013326 7.647141 6.000961 9.495185 9.941625 10.631231 4.367498 2.468183 0.000000 2.128228 6.263285 4.670160 6.567452 6.584567 5.893141 6.053079 4.181795 5.007972 7.245035 2.831683 5.189030 5.249576 2.891989 4.241734 1.108148 2.169241 2.666428 6.902935 7.572126 6.674018 5.866239 5.956241 5.143776 3.741821 7.572202 7.186612 8.148051 6.184605 2.339169 4.731240 0.000000 2.111163 6.110373 4.642490 6.374395 6.198819 5.878332 5.521520 4.037562 4.890828 6.457576 2.710116 5.013620 5.066210 2.758564 4.079254 1.110889 2.163754 3.223252 6.302955 7.261004 6.711134 6.107167 5.692928 4.458504 3.773366 6.588167 6.327067 7.481153 6.004642 2.268372 4.581307 1.806018 0.000000 6.271795 6.005944 7.035396 1.014982 9.121835 8.330465 9.595385 4.584657 5.843545 10.647748 4.860235 3.371419 2.109324 4.082791 2.682955 6.959256 8.410654 9.420052 8.660386 10.074630 8.262693 9.017513 10.157457 8.796165 7.112688 10.308955 11.119343 11.498314 3.729843 4.778394 2.504759 6.898125 6.709158 0.000000 6.239718 4.810091 6.309066 1.015246 8.223908 7.427768 8.940161 4.067999 4.979947 9.983997 4.842351 2.660079 2.104014 4.558209 3.376504 7.240690 8.571663 9.653626 7.692505 9.076642 7.169844 8.198155 9.558850 8.290700 6.629908 9.606901 10.604080 10.726735 2.499404 5.501083 3.720814 7.333938 7.134644 1.744197 0.000000 2.694874 6.179070 4.079731 8.191844 4.758909 4.763924 3.650547 4.920448 4.994661 4.511006 4.024414 6.245439 6.810107 4.821181 6.176361 2.215334 1.098973 2.134306 5.193655 5.649453 5.819665 4.729163 3.522653 2.785198 3.150954 4.984176 4.214528 5.430831 6.997743 4.647377 6.906818 3.125536 2.599394 8.740357 8.759813 0.000000 4.413132 8.095403 5.841559 9.985164 6.521132 6.329350 5.383058 6.807817 6.891161 6.199733 5.783530 8.134683 8.596956 6.385771 7.793768 3.524488 2.141873 1.095238 7.216482 7.197974 7.376688 5.879816 4.774343 4.850799 4.875139 6.938142 5.725754 6.883217 8.933046 5.950133 8.390683 3.759347 4.144405 10.453456 10.622035 2.485120 0.000000 3.875854 7.882004 5.831002 8.988623 7.180167 6.639550 6.317776 6.219439 6.627227 7.380985 5.030498 7.407576 7.649668 5.345518 6.704469 2.789185 2.145570 1.097117 7.788095 7.979844 7.573864 6.247495 5.832665 5.628321 4.825133 7.997607 7.079746 8.142654 8.307800 4.770072 7.175756 2.467420 3.521231 9.350468 9.708425 3.119752 1.867066 0.000000 0.4715579 0.2574011 0.1809702 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= 214 214 214 214 214 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9771 LenP2D= 30943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.03D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -803.971479175241 -803.973351278001 -0.001872102760 -804.182430233966 -0.209078955964 -803.634722293651 0.547707940314 -804.308523557696 -0.673801264044 -804.352567557955 -0.044044000259 -804.355740176019 -0.003172618064 -804.355822608747 -0.000082432728 -804.355859376060 -0.000036767313 -804.355742351257 0.000117024803 -804.355741983488 0.000000367768 -804.355742695159 -0.000000711671 -804.355742810314 -0.000000115154 -804.355742842772 -0.000000032459 -804.355742843618 -0.000000000846 -804.355742843743 -0.000000000125 -804.355742843765 -0.000000000023 -804.355742844 17 8.010831296842e+02 -4.501840386377e+03 1.582922306771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.47245823e-02 1.64101510e+00 -8.42470036e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012719241 0.007200013 0.000481451 0.011072377 -0.061074898 -0.028512194 -0.009240385 -0.007597634 -0.002029749 -0.010277859 0.002639067 -0.008758639 -0.000183894 -0.002751656 -0.001816218 0.009451051 -0.011077596 0.004085540 0.002496236 0.002587838 0.001169933 0.002064360 -0.002416473 0.000414602 -0.016369969 0.051836530 0.030511866 -0.003336066 0.004570497 -0.001173495 0.001580800 -0.006040327 0.002061552 0.005774207 -0.004207968 -0.001020811 0.016139442 -0.006623199 0.006713098 -0.003689208 0.004542080 -0.001085348 0.006254117 -0.000387419 -0.000485212 0.002420940 -0.009697605 0.000947044 0.006108009 -0.012406585 0.000640737 -0.018670637 0.016235029 -0.000933489 0.001220541 0.000197868 0.001620016 -0.002026233 -0.000043671 0.001943097 0.001097374 0.010462734 0.001700867 -0.000933657 0.000612262 -0.002881541 -0.000344049 -0.001157169 0.001250578 -0.006025258 -0.009822952 0.000989014 0.006088018 0.002358204 -0.001363136 0.003127886 0.000451128 -0.005561587 -0.003909993 0.006112641 0.001054713 -0.003569409 -0.005306862 0.000716643 -0.000935508 -0.000473109 -0.000430088 -0.001018628 0.004939489 -0.000530657 0.004185855 0.002544078 0.000177280 0.000657235 0.005480364 -0.000617985 0.001466982 0.003922978 -0.000408637 0.009129676 0.008801716 0.000643041 -0.000003647 -0.011236260 0.002776561 0.003410667 0.011733579 -0.002003885 -0.010052889 -0.003883263 -0.000214627 0.009560757 0.008976555 -0.000070337 0.061074898 0.010308234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.381211131684 -804.381237762155 -0.000026630471 -804.381237029795 0.000000732360 -804.381237944653 -0.000000914858 -804.381237951775 -0.000000007122 -804.381237958414 -0.000000006638 -804.381237958936 -0.000000000522 -804.381237958911 0.000000000025 -804.381237958931 -0.000000000020 -804.381237959 9 8.003053090482e+02 -4.451119987942e+03 1.558211233452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13230 0.85942 0.93556 0.91682 1.09919 1.02960 1.30727 0.34939 0.24451 0.47492 1.13250 0.85923 0.96849 0.86155 1.28287 1.03071 1.06828 0.46174 0.23470 0.40850 1.15916 0.83110 0.82441 0.72381 0.96339 1.01185 1.13677 0.11711 0.17740 0.44918 1.15901 0.83144 0.80862 0.75568 0.96168 0.97684 1.21997 0.21282 0.22722 0.55653 1.17432 0.81424 0.72762 0.60462 0.89177 0.87546 0.88382 0.11593 0.12465 0.12158 1.17431 0.81426 0.73061 0.63919 0.82950 0.90914 0.89847 0.08529 0.18432 0.14075 1.17431 0.81431 0.72525 0.60192 0.88858 0.87756 0.88402 0.13052 0.14222 0.11045 1.17432 0.81385 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0.51148 0.27776 0.51070 0.28056 0.50585 0.21732 0.51765 0.24474 0.51524 0.26678 0.51301 0.27144 0.51065 0.27216 0.49649 0.20121 0.49461 0.19320 0.51267 0.25437 0.51211 0.26241 0.51205 0.26602 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.348967 -0.308576 -0.394189 -0.709802 -0.334015 -0.405823 -0.349138 0.111160 0.151283 -0.689633 0.281798 -0.555362 0.549682 -0.321368 -0.449188 -0.330749 -0.067112 -0.549371 0.220592 0.189072 0.252416 0.203327 0.186708 0.201198 0.371645 0.214919 0.210753 0.208736 0.276831 0.237604 0.217975 0.215548 0.217190 0.302302 0.312190 0.232953 0.225481 0.221930 0.00000 3.73310036e-01 1.86200384e+00 -3.53873048e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9489 4.7327 -0.8995 4.9100 -80.1935 -105.9768 -112.0792 -1.7562 -6.0021 2.7138 19.2230 -6.5603 -12.6627 -1.7562 -6.0021 2.7138 159.8147 49.9283 -18.6868 16.7974 -26.1932 -23.4297 -1.1959 -1.9807 -2.6503 0.0205 -4184.3135 -2656.0530 -480.8155 -194.6790 -191.0939 -65.7613 78.5073 3.8533 -19.8785 -1125.1662 -978.0326 -512.6232 -14.7269 -46.4455 -3.6049 0 -804.381238 3.6E-9 9.961E-6 14.2918173,-4.8774297,-9.4143876,-1.3057039,-4.4623933,2.0176278 C01 [X(C14H20N2O2)] 0.37331 1.8620038 -0.353873 @ -0.000009815 -0.000020975 -0.000002234 -0.000009371 0.000028055 0.000005917 0.000016600 0.000028450 0.000017876 -0.000008735 -0.000003299 -0.000012651 -0.000000387 0.000011657 0.000001916 -0.000010794 -0.000003236 0.000000212 0.000007103 -0.000007306 0.000006879 -0.000017498 -0.000007324 0.000016741 0.000020179 -0.000027027 -0.000039827 0.000000058 0.000001173 0.000004915 0.000002919 0.000014249 -0.000001902 -0.000004107 -0.000008657 0.000009828 0.000033527 -0.000011535 -0.000011532 -0.000006456 0.000000472 -0.000008150 -0.000002971 0.000003914 -0.000001995 0.000015131 0.000013562 -0.000001094 -0.000014178 0.000001557 0.000007771 0.000012506 -0.000010786 -0.000013867 -0.000001060 -0.000002182 0.000002653 -0.000000137 0.000000934 0.000003813 -0.000000911 0.000003553 0.000005551 0.000004647 -0.000000689 0.000003208 -0.000002654 0.000000078 0.000000062 -0.000005999 -0.000002769 0.000005187 -0.000006983 -0.000019184 -0.000003939 -0.000000401 0.000000566 0.000002658 -0.000004755 0.000000998 0.000003206 -0.000003223 0.000001021 0.000002312 0.000004841 0.000000840 -0.000003174 -0.000000248 -0.000001507 -0.000002665 0.000003557 -0.000004055 -0.000003786 0.000002822 -0.000000264 -0.000002450 -0.000000382 -0.000004457 -0.000004317 -0.000011084 -0.000002621 0.000002571 -0.000004963 0.000009487 -0.000001588 0.000007775 0.000003578 0.000000882 0.000000147 0.000008964 0.000004947 -0.000004699 0.000004762 0.000006067 228.16199999999986 AuxInfo=1/0/N:10,18,7,17,5,15,14,6,16,12,13,8,11,9,4,3,2,1/CRV:2.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38OO1NNCCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;;s2s3s8;s7;s1s8;s8;s4s12;s11;s13s14;s1;s16;s17;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s12;s14;s15;s16;s16;s4;s4;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000207678 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:10,18,7,17,5,15,14,6,16,12,13,8,11,9,4,3,2,1/CRV:2.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38OO1NNCCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;;s2s3s8;s7;s1s8;s8;s4s12;s11;s13s14;s1;s16;s17;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s12;s14;s15;s16;s16;s4;s4;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14538.inp" -scrdir="/scratch/" chk=000207678-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 000207678 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000061 0.000019 0.032682 0.010176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.746177e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.2221825213 220 512 220 67 67 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:10,18,7,17,5,15,14,6,16,12,13,8,11,9,4,3,2,1/CRV:2.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38OO1NNCCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;;s2s3s8;s7;s1s8;s8;s4s12;s11;s13s14;s1;s16;s17;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s12;s14;s15;s16;s16;s4;s4;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.270883 0.000000 2.671533 2.327389 0.000000 5.675274 5.007808 6.157313 0.000000 4.661926 3.693486 2.521185 8.207440 0.000000 3.996370 2.843176 1.469398 7.404964 1.548949 0.000000 4.386210 4.808150 3.097455 8.765055 1.545879 2.593148 0.000000 2.442795 2.432389 2.472879 3.753431 4.718573 3.855327 5.165237 0.000000 2.998188 1.277473 1.379474 4.915493 3.441165 2.490908 4.211659 1.518566 0.000000 5.664623 5.955279 4.536036 9.834762 2.571652 3.965690 1.544122 6.413692 5.499225 0.000000 1.423110 3.764440 2.999559 4.252787 5.238137 4.466779 5.279004 1.429155 2.633075 6.520353 0.000000 3.728321 2.775488 3.716751 2.447889 5.807972 4.963263 6.409020 1.412384 2.473707 7.569752 2.440458 0.000000 4.277332 4.192084 4.946560 1.398169 7.094763 6.281193 7.537348 2.482219 3.815568 8.659951 2.854671 1.418742 0.000000 2.484980 4.889298 4.408228 3.741916 6.618213 5.876934 6.581949 2.459293 3.898903 7.740721 1.413298 2.803014 2.457701 0.000000 3.769924 5.062706 5.206273 2.458110 7.427015 6.649472 7.593159 2.846027 4.358915 8.718087 2.454534 2.434782 1.421705 1.409346 0.000000 1.477472 5.742223 4.041847 6.535651 5.734624 5.235079 5.113144 3.788264 4.472004 6.231171 2.490295 4.929122 5.166822 2.884552 4.292899 0.000000 2.405537 6.377011 4.309410 7.929887 5.453821 5.168068 4.519239 4.831851 5.124692 5.528401 3.739224 6.117903 6.542095 4.361694 5.765905 1.505792 0.000000 3.527515 7.452252 5.296580 8.983691 6.363522 6.008373 5.373737 5.950811 6.206385 6.350823 4.837394 7.228505 7.605735 5.350144 6.754104 2.525380 1.355222 0.000000 4.861999 3.336454 2.780055 7.739006 1.107335 2.174308 2.185186 4.523008 3.289667 2.824197 5.196142 5.440079 6.721701 6.510094 7.170398 6.003018 5.916443 6.972116 0.000000 5.704234 4.383187 3.449817 9.133661 1.109794 2.168049 2.180400 5.709900 4.338012 2.786730 6.295540 6.739808 8.071307 7.688044 8.471599 6.752644 6.361229 7.155602 1.780229 0.000000 4.744325 2.408448 2.081626 7.290828 2.183638 1.103722 3.534986 4.056873 2.560500 4.751510 4.948407 4.921457 6.311294 6.316228 6.894101 6.087503 6.169599 7.013075 2.494692 2.476874 0.000000 4.232336 3.753713 2.102290 8.122039 2.186842 1.108191 2.843119 4.511769 3.289750 4.260975 4.918781 5.693288 6.951161 6.311258 7.196527 5.313279 5.045086 5.659042 3.092357 2.511108 1.795097 0.000000 4.536052 5.380463 3.404076 9.341451 2.180122 2.803814 1.110378 5.629150 4.696623 2.183150 5.610482 6.953002 8.062221 6.914918 8.025470 5.120014 4.298937 4.904836 3.097639 2.544543 3.806954 2.600660 0.000000 3.484754 4.598212 2.777770 8.022006 2.177922 2.843098 1.109166 4.470471 3.794003 2.180197 4.399064 5.744272 6.754237 5.630444 6.686081 4.143827 3.668456 4.690364 2.520929 3.093313 3.844361 3.206621 1.780319 0.000000 1.826535 3.222881 1.027279 6.322887 3.014471 2.181261 3.079532 2.579663 2.063650 4.546385 2.569554 3.971536 5.005073 3.954159 4.976730 3.085712 3.293446 4.284259 3.393424 3.991381 3.005145 2.458894 3.224830 2.516789 0.000000 5.873085 5.796224 4.735055 9.502190 2.833171 4.293859 2.196741 6.325181 5.460563 1.106195 6.535469 7.346928 8.411124 7.695845 8.551011 6.512950 6.008629 6.979912 2.635205 3.136321 4.949626 4.828488 3.108522 2.544273 4.851870 0.000000 5.859157 6.807450 5.194738 10.365676 3.537615 4.791401 2.206151 6.951642 6.207750 1.105876 6.843234 8.158879 9.143245 7.971323 9.040909 6.165213 5.285128 6.003076 3.836453 3.808936 5.678450 4.964126 2.535130 2.530388 5.002865 1.787697 0.000000 6.554820 6.440158 5.131712 10.645593 2.838037 4.271567 2.197517 7.196013 6.127340 1.106383 7.409460 8.331803 9.499067 8.684097 9.639455 7.175704 6.413510 7.125339 3.195812 2.598769 4.924960 4.451504 2.546354 3.106556 5.257404 1.785182 1.787506 0.000000 4.575596 2.324380 3.938454 2.717984 5.786040 4.952451 6.620485 2.134500 2.566877 7.734566 3.413044 1.096625 2.200040 3.898762 3.444986 5.878308 6.963269 8.080511 5.323691 6.608080 4.678319 5.763117 7.219667 6.101500 4.440591 7.451869 8.441715 8.398039 0.000000 2.747085 5.882561 5.105646 4.611535 7.231375 6.550412 6.985163 3.457207 4.809189 8.099041 2.185365 3.896570 3.436708 1.093784 2.156145 2.544806 4.038118 4.887247 7.205063 8.309677 7.106151 6.874053 7.226547 5.978949 4.474939 8.118511 8.187598 9.080252 4.992487 0.000000 4.651592 6.131259 6.283742 2.709627 8.492859 7.734241 8.593279 3.942660 5.455390 9.679523 3.441615 3.435826 2.188193 2.169607 1.096717 4.920338 6.421567 7.327153 8.225839 9.547485 7.988930 8.256356 9.013327 7.647141 6.000961 9.495186 9.941625 10.631232 4.367499 2.468185 0.000000 2.128228 6.263285 4.670160 6.567452 6.584568 5.893141 6.053080 4.181795 5.007972 7.245036 2.831683 5.189029 5.249576 2.891990 4.241734 1.108148 2.169241 2.666429 6.902936 7.572126 6.674019 5.866239 5.956242 5.143776 3.741821 7.572202 7.186613 8.148051 6.184606 2.339168 4.731241 0.000000 2.111163 6.110373 4.642489 6.374395 6.198819 5.878332 5.521520 4.037562 4.890827 6.457576 2.710116 5.013619 5.066210 2.758564 4.079254 1.110889 2.163753 3.223252 6.302955 7.261003 6.711133 6.107167 5.692928 4.458504 3.773365 6.588167 6.327067 7.481153 6.004642 2.268371 4.581307 1.806018 0.000000 6.271795 6.005944 7.035396 1.014983 9.121835 8.330466 9.595385 4.584658 5.843545 10.647749 4.860235 3.371420 2.109325 4.082791 2.682956 6.959256 8.410654 9.420053 8.660386 10.074630 8.262693 9.017513 10.157458 8.796166 7.112687 10.308955 11.119343 11.498315 3.729844 4.778395 2.504758 6.898126 6.709158 0.000000 6.239718 4.810091 6.309066 1.015246 8.223907 7.427769 8.940161 4.067999 4.979947 9.983998 4.842352 2.660079 2.104014 4.558209 3.376504 7.240690 8.571663 9.653627 7.692505 9.076642 7.169844 8.198155 9.558850 8.290700 6.629907 9.606901 10.604080 10.726735 2.499405 5.501084 3.720814 7.333938 7.134644 1.744198 0.000000 2.694875 6.179071 4.079731 8.191844 4.758910 4.763925 3.650547 4.920448 4.994661 4.511007 4.024414 6.245438 6.810107 4.821181 6.176361 2.215333 1.098972 2.134306 5.193656 5.649453 5.819665 4.729163 3.522654 2.785198 3.150954 4.984177 4.214529 5.430832 6.997743 4.647377 6.906818 3.125536 2.599393 8.740357 8.759813 0.000000 4.413132 8.095403 5.841558 9.985164 6.521132 6.329350 5.383058 6.807817 6.891161 6.199733 5.783529 8.134683 8.596956 6.385771 7.793768 3.524488 2.141873 1.095238 7.216482 7.197974 7.376688 5.879815 4.774343 4.850798 4.875139 6.938141 5.725754 6.883217 8.933046 5.950132 8.390683 3.759347 4.144404 10.453456 10.622035 2.485119 0.000000 3.875855 7.882005 5.831002 8.988624 7.180168 6.639550 6.317776 6.219440 6.627228 7.380986 5.030498 7.407576 7.649668 5.345519 6.704469 2.789185 2.145570 1.097117 7.788096 7.979844 7.573864 6.247495 5.832666 5.628321 4.825133 7.997607 7.079747 8.142654 8.307800 4.770072 7.175757 2.467421 3.521231 9.350469 9.708425 3.119752 1.867066 0.000000 C14H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:10,18,7,17,5,15,14,6,16,12,13,8,11,9,4,3,2,1/CRV:2.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:38OO1NNCCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;;s2s3s8;s7;s1s8;s8;s4s12;s11;s13s14;s1;s16;s17;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s12;s14;s15;s16;s16;s4;s4;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4715579 0.2574011 0.1809702 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= 11026 NPrTT= 55716 LenC2= 9771 LenP2D= 30943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.03D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.004615030717 -803.940864288436 0.063750742282 -804.179022788641 -0.238158500205 -804.208103936308 -0.029081147667 -804.367066423413 -0.158962487105 -804.379319027387 -0.012252603974 -804.380774621570 -0.001455594183 -804.381075886932 -0.000301265362 -804.381106570737 -0.000030683805 -804.381110177077 -0.000003606340 -804.381239940795 -0.000129763717 -804.381240154953 -0.000000214159 -804.381240205125 -0.000000050171 -804.381240434060 -0.000000228935 -804.381240449092 -0.000000015032 -804.381240451974 -0.000000002882 -804.381240452070 -0.000000000096 -804.381240452095 -0.000000000025 -804.381240452113 -0.000000000019 -804.381240452 19 8.003052760413e+02 -4.451119896534e+03 1.558211197519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908161. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.09D+02 1.18D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.40D+02 2.45D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.91D-01 6.86D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.70D-04 1.91D-03. 64 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.77D-08 1.08D-05. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.04D-12 9.28D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 7.43D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 527 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.154 18.682 195.652 -18.996 -1.837 109.535 392.990 45.709 379.252 -51.946 -4.069 178.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2576.300S 2017-11-13T10:15:37.000+01:00 -18.79957 -18.70610 -14.00189 -13.99709 -9.98038 -9.96956 -9.96101 -9.94569 -9.92554 -9.91524 -9.91368 -9.91225 -9.90781 -9.90411 -9.89275 -9.88668 -9.88240 -9.87772 -0.96985 -0.91854 -0.83518 -0.81810 -0.76525 -0.73156 -0.70774 -0.68574 -0.66397 -0.64489 -0.62852 -0.58308 -0.55508 -0.54501 -0.52902 -0.51759 -0.49661 -0.49148 -0.47528 -0.46757 -0.44496 -0.43252 -0.42010 -0.40823 -0.40280 -0.38799 -0.38075 -0.37639 -0.37190 -0.36706 -0.35328 -0.34764 -0.33911 -0.33449 -0.32774 -0.32102 -0.31388 -0.30811 -0.30356 -0.28899 -0.28471 -0.27535 -0.27182 -0.25232 -0.23956 -0.21879 -0.19178 -0.18353 -0.16140 -0.05641 -0.05113 -0.01275 0.03547 0.04944 0.06420 0.07357 0.09130 0.09354 0.09528 0.10806 0.11093 0.11540 0.12804 0.12955 0.13683 0.14510 0.14892 0.15148 0.15760 0.16085 0.16103 0.17058 0.17738 0.18094 0.18612 0.19057 0.19887 0.20196 0.20972 0.21564 0.22158 0.23140 0.24018 0.24447 0.25251 0.25636 0.27055 0.27405 0.28016 0.28366 0.28448 0.28947 0.29666 0.30201 0.30323 0.30786 0.31406 0.32204 0.32875 0.33909 0.34491 0.35094 0.35730 0.36015 0.36431 0.37518 0.37644 0.38490 0.39330 0.40420 0.40519 0.41380 0.42008 0.42284 0.42926 0.44237 0.44721 0.45374 0.46480 0.47859 0.48553 0.48762 0.50043 0.51130 0.52189 0.53513 0.54164 0.55359 0.58638 0.59150 0.59782 0.62247 0.64887 0.65786 0.66604 0.67837 0.68584 0.72761 0.75530 0.78623 0.80721 0.82027 0.83905 0.84743 0.86271 0.86690 0.88574 0.89120 0.91248 0.93222 0.94767 0.95767 0.96986 0.99154 0.99578 1.01652 1.02234 1.02882 1.04196 1.05475 1.07411 1.07721 1.09614 1.11596 1.12779 1.14270 1.14770 1.16383 1.16864 1.18272 1.20620 1.22027 1.23593 1.26789 1.29505 1.32562 1.35653 1.38275 1.39830 1.41570 1.47029 1.50395 1.73391 1.80214 22.28360 22.38618 22.50298 22.52405 22.55756 22.58910 22.59996 22.62226 22.65148 22.66650 22.67890 22.68988 22.71599 22.79396 31.49931 31.53673 41.55598 41.59346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.348970 -0.308579 -0.394213 -0.709799 -0.334010 -0.405794 -0.349188 0.111121 0.151297 -0.689630 0.281912 -0.555381 0.549680 -0.321386 -0.449192 -0.330791 -0.067130 -0.549365 0.220592 0.189071 0.252413 0.203320 0.186721 0.201209 0.371648 0.214921 0.210755 0.208740 0.276834 0.237606 0.217969 0.215553 0.217197 0.302301 0.312189 0.232960 0.225486 0.221934 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C C C C C C C -0.348970 -0.308579 -0.022564 -0.095309 0.075652 0.049938 0.038742 0.111121 0.151297 -0.055213 0.281912 -0.278547 0.549680 -0.083781 -0.231223 0.101959 0.165830 -0.101944 0.00000 -4.11717522e-01 1.84891194e+00 3.79316065e-01 2.41153529e+02 1.86818909e+01 1.95651805e+02 -1.89958032e+01 -1.83701610e+00 1.09535358e+02 -3.7462 -0.0002 0.0007 0.0008 5.4429 8.6559 14.8029 32.3052 39.1459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4008 32.2885 39.0144 53.9267 61.4053 69.3149 99.0121 113.4367 117.7836 144.4542 163.2107 184.5061 226.3066 231.8840 253.2048 288.4599 303.4749 308.1657 324.9799 357.9632 360.7904 382.1183 396.6006 434.3883 445.3501 488.7537 509.5084 565.1167 588.4576 631.0524 662.0051 688.7572 725.1481 733.9435 754.3361 757.8327 773.8046 797.2231 833.1136 846.8120 905.5935 907.4095 922.2316 933.0612 960.9441 962.8672 971.4658 976.8914 986.9996 1010.1963 1030.4302 1045.9106 1064.5202 1108.1160 1120.9735 1139.6967 1148.9741 1169.0257 1186.8723 1223.8273 1227.6219 1252.6854 1262.2129 1266.7594 1283.3171 1288.9190 1312.0533 1328.5487 1346.4532 1350.3276 1365.4307 1388.1856 1390.5232 1432.9321 1436.1062 1452.0979 1457.0300 1472.6551 1472.7774 1476.5981 1485.0973 1491.2350 1529.3635 1580.7996 1590.6821 1635.0066 1647.9484 1665.7728 2948.9192 2957.7602 2971.7011 2973.9562 2985.3047 3004.7446 3018.4416 3042.3136 3069.2611 3070.1757 3073.4863 3093.6275 3116.0828 3125.5881 3133.7566 3162.8576 3204.6246 3432.8220 3572.2257 3713.3015 3.8522 4.9291 4.2581 5.4495 2.3423 1.9064 2.8762 2.7365 3.0954 3.6709 3.6992 4.1926 1.3277 2.7579 2.8623 3.2080 3.2700 3.5378 1.1813 1.5235 2.4118 4.1983 3.2711 2.9432 2.8092 3.8732 2.6689 3.4952 4.4865 1.7500 5.6876 4.0385 1.0973 1.5101 2.3167 4.0638 4.1841 1.5469 1.9045 2.1826 2.1598 1.4610 1.5812 1.4347 1.8948 1.3924 1.9243 2.9850 1.5981 1.2798 1.8647 2.1386 2.5972 2.8615 2.1181 2.0299 1.6848 1.4579 2.5752 1.2213 1.3402 2.2110 1.6390 1.3584 1.2400 1.1131 1.2133 2.5260 1.4327 1.3545 1.3679 1.2166 6.0085 1.2017 3.5949 1.1390 1.0941 1.0695 1.2310 1.0429 1.0762 2.4285 1.8576 5.7944 6.0570 1.5099 2.8188 4.7517 1.0572 1.0592 1.0418 1.0560 1.0657 1.0977 1.1044 1.1008 1.0997 1.1000 1.0992 1.0604 1.0950 1.0890 1.0909 1.0936 1.1146 1.0806 1.0448 1.1042 0.0004 0.0030 0.0038 0.0093 0.0052 0.0054 0.0166 0.0207 0.0253 0.0451 0.0581 0.0841 0.0401 0.0874 0.1081 0.1573 0.1774 0.1979 0.0735 0.1150 0.1850 0.3612 0.3031 0.3272 0.3283 0.5451 0.4082 0.6577 0.9153 0.4106 1.4686 1.1288 0.3400 0.4793 0.7767 1.3751 1.4761 0.5793 0.7788 0.9221 1.0436 0.7088 0.7924 0.7359 1.0309 0.7606 1.0700 1.6784 0.9172 0.7695 1.1665 1.3784 1.7341 2.0702 1.5682 1.5535 1.3105 1.1739 2.1373 1.0778 1.1900 2.0442 1.5385 1.2843 1.2032 1.0896 1.2306 2.6269 1.5303 1.4551 1.5026 1.3813 6.8450 1.4537 4.3683 1.4151 1.3684 1.3666 1.5733 1.3398 1.3985 3.1818 2.5599 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