Gaussian 09 GINC-KIMIK2023 CBGUSER 000148979 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.1912999999999 1 1 AuxInfo=1/0/N:18,14,9,19,17,13,12,11,10,5,16,15,8,6,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37NNNC3C3C3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s4;s7;s6;s8;s5;s2s10;s3s11;s12s15;s9;s13s16;s9;s9;s10;s11;s12;s13;s14;s14;s14;s17;s18;s18;s18;s19;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31200.inp" -scrdir="/scratch/" chk=000148979.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 000148979 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 18 19 4 5 9 15 34 35 16 36 37 6 10 7 14 8 12 8 11 13 18 20 21 15 22 16 23 17 24 19 25 26 27 28 17 19 29 30 31 32 33 1.3435 1.3351 1.4754 1.4097 1.0114 1.0113 1.4096 1.0113 1.0114 1.4151 1.4032 1.3891 1.4987 1.4344 1.4163 1.4138 1.4046 1.4164 1.5157 1.0916 1.0936 1.3905 1.0828 1.3915 1.0854 1.3989 1.087 1.3978 1.0871 1.095 1.0937 1.0899 1.3892 1.3876 1.0873 1.0937 1.0945 1.0947 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 5 15 15 34 16 16 36 1 1 6 1 1 7 4 4 8 5 5 8 6 6 7 1 1 1 18 18 20 4 4 15 7 7 16 6 6 17 8 8 19 5 5 5 26 26 27 2 2 10 3 3 11 12 12 15 9 9 9 30 30 31 13 13 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 5 9 9 34 35 35 36 37 37 6 10 10 7 14 14 8 12 12 8 11 11 7 13 13 18 20 21 20 21 21 15 22 22 16 23 23 17 24 24 19 25 25 26 27 28 27 28 28 10 17 17 11 19 19 15 29 29 30 31 32 31 32 32 16 33 33 123.474 119.9102 116.6158 120.0152 120.1415 119.8432 120.1121 120.0238 119.8641 119.418 119.0974 121.4846 120.8663 117.5027 121.631 118.4922 116.4958 125.0121 118.9919 120.1222 120.8859 118.7577 124.4033 116.839 109.4423 111.5086 111.184 112.3264 112.481 99.6448 120.3353 124.3952 115.2234 120.7072 122.7888 116.4796 121.8351 121.052 117.1129 121.9155 121.0356 117.0489 109.8691 112.0937 116.572 108.2107 109.0391 100.482 120.244 120.0983 119.6577 120.2205 120.1528 119.6267 120.1915 119.1119 120.6966 112.9984 110.0234 111.1846 108.0862 106.7932 107.5331 120.0256 119.1944 120.78 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 5 5 9 9 4 4 9 9 4 4 4 5 5 5 34 34 35 35 36 36 37 37 1 1 10 10 1 1 6 6 1 1 14 14 1 1 1 7 7 7 4 4 12 12 4 4 8 8 5 5 11 11 5 5 8 8 6 6 7 7 1 1 1 20 20 20 21 21 21 4 4 22 22 7 7 23 23 6 6 24 24 8 8 25 25 2 2 10 10 3 3 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 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 4 5 5 5 5 9 9 9 9 9 9 15 15 15 15 16 16 16 16 6 6 6 6 10 10 10 10 7 7 7 7 14 14 14 14 14 14 8 8 8 8 12 12 12 12 8 8 8 8 11 11 11 11 13 13 13 13 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 6 10 6 10 7 14 7 14 18 20 21 18 20 21 10 17 10 17 11 19 11 19 8 12 8 12 15 22 15 22 8 11 8 11 26 27 28 26 27 28 7 13 7 13 17 24 17 24 6 13 6 13 16 23 16 23 19 25 19 25 30 31 32 30 31 32 30 31 32 2 17 2 17 3 19 3 19 15 29 15 29 16 33 16 33 12 29 12 29 13 33 13 33 -0.003 -179.9988 179.9771 -0.0187 0.0062 -179.9377 -179.9745 0.0817 -89.9971 34.9006 145.1349 89.9843 -145.118 -34.8837 179.9496 -0.0899 0.0528 -179.9866 -0.0602 179.9487 -179.9781 0.0308 -0.0003 -179.9953 179.9954 0.0004 179.9915 2.5824 -0.0042 -177.4133 -0.0059 -179.9975 179.9356 -0.056 92.2573 -147.3898 -32.3935 -87.6861 32.6668 147.6631 0.0003 -179.99 179.9949 0.0046 -0.0042 179.9983 -179.9989 0.0035 0.0027 179.9937 179.9942 -0.0147 -179.9991 1.8606 0.0095 -178.1308 179.9929 0.0019 0.0024 -179.9886 -53.5247 -174.4307 66.549 -177.9465 61.1474 -57.8729 70.587 -50.3191 -169.3394 179.9724 0.0117 -2.3906 177.6487 -179.9823 0.0089 -1.7289 178.2622 0.0119 -179.9932 -179.9904 0.0044 0.0156 179.9958 -179.9931 -0.0129 -179.9763 0.0289 -0.0155 179.9897 179.9701 -0.0098 -0.0211 179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 10276 LenP2D= 33684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.98D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00821 0.01270 0.01558 0.01564 0.01565 0.01565 0.01724 0.01769 0.01799 0.01858 0.01883 0.01966 0.01973 0.02006 0.02011 0.02024 0.02039 0.02085 0.02099 0.02123 0.02133 0.02164 0.02170 0.02188 0.02206 0.02280 0.02925 0.04788 0.05418 0.05516 0.05842 0.07006 0.07346 0.09672 0.13520 0.14587 0.15898 0.15980 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16023 0.16074 0.16086 0.16187 0.16236 0.16439 0.21467 0.22357 0.22445 0.23499 0.23573 0.24366 0.24649 0.24918 0.24944 0.24994 0.24998 0.26615 0.30078 0.31004 0.32785 0.34164 0.34272 0.34305 0.34386 0.34481 0.34651 0.34842 0.34972 0.35096 0.35139 0.35154 0.35236 0.35310 0.35630 0.36078 0.39160 0.40356 0.40646 0.41512 0.42320 0.43284 0.43645 0.44068 0.44251 0.45180 0.45581 0.45733 0.45746 0.45762 0.45764 0.46050 0.46431 0.47145 0.47865 0.48373 0.49853 0.59852 0.70286 RFO step: Lambda=-1.07830584D-07. 1 2 0.00090272 0.00000048 0.00000038 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.69570 2.59718 2.84485 2.61056 1.92240 1.92239 2.61324 1.92196 1.92188 2.72061 2.68137 2.72251 2.85833 2.72583 2.70792 2.73553 2.70305 2.70566 2.91246 2.08048 2.07673 2.67524 2.06181 2.66470 2.06518 2.62166 2.06426 2.62471 2.06454 2.09278 2.07767 2.07685 2.71724 2.72466 2.07011 2.08596 2.08631 2.08354 2.07159 2.14159 2.05414 2.08745 2.10934 2.12334 2.05050 2.11975 2.11238 2.05105 2.06433 2.10983 2.10903 2.10065 2.07773 2.10471 2.09535 2.04380 2.14400 2.07592 2.11157 2.09558 2.08502 2.14529 2.05287 1.97420 1.87040 1.88759 1.94433 1.93525 1.84606 2.10627 2.12126 2.05545 2.11561 2.10086 2.06642 2.13391 2.08611 2.06316 2.12390 2.09729 2.06199 1.94414 1.92123 1.97442 1.87276 1.88685 1.85976 2.11983 2.09082 2.07251 2.13299 2.08625 2.06394 2.10081 2.09614 2.08623 1.94985 1.90858 1.95389 1.88174 1.87871 1.88865 2.11437 2.08949 2.07931 0.06151 -3.07645 -3.07476 0.07047 -0.09577 3.06045 3.04040 -0.08657 -1.48590 0.66378 2.64679 1.66084 -2.47265 -0.48964 3.12763 -0.00698 -0.01813 3.13044 -0.00616 3.13755 3.13224 -0.00724 0.00737 3.13967 -3.13786 -0.00556 -3.13636 0.02732 0.00897 -3.11054 0.05967 -3.06609 -3.09678 0.06065 1.58733 -2.62069 -0.54238 -1.53960 0.53556 2.61387 -0.03936 3.10543 3.11208 -0.02631 -0.00136 3.13981 3.13066 -0.01136 0.00690 -3.13773 3.13281 -0.01182 3.13115 0.01601 0.00557 -3.10957 -3.13813 -0.00040 0.00662 -3.13884 -1.08929 3.11219 1.01931 3.08565 1.00394 -1.08894 1.03463 -1.04707 -3.13995 -3.13999 -0.00531 -0.01968 3.11501 -3.13346 0.00604 -0.01781 3.12169 0.00492 -3.14006 -3.13625 0.00195 0.00506 -3.14157 -3.13275 0.00382 3.13324 -0.00498 -0.00156 -3.13978 3.12811 -0.00848 -0.01145 3.13514 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00007 -0.00002 -0.00003 -0.00002 -0.00002 -0.00007 -0.00002 0.00006 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00008 -0.00007 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00005 0.00002 -0.00003 0.00022 0.00015 0.00039 -0.00009 0.00003 -0.00027 -0.00015 -0.00020 -0.00042 -0.00021 -0.00043 -0.00098 -0.00095 -0.00086 -0.00097 -0.00094 -0.00085 0.00030 0.00020 0.00005 -0.00006 -0.00027 -0.00032 -0.00002 -0.00007 -0.00020 -0.00010 0.00002 0.00012 0.00019 0.00023 -0.00003 0.00001 -0.00001 0.00007 -0.00011 -0.00004 -0.00110 -0.00116 -0.00112 -0.00136 -0.00141 -0.00137 -0.00122 -0.00127 -0.00123 -0.00001 0.00002 -0.00013 -0.00009 -0.00010 -0.00007 -0.00014 -0.00011 0.00003 -0.00002 0.00008 0.00003 0.00001 0.00002 -0.00006 -0.00005 0.00013 0.00018 0.00010 0.00015 0.00011 0.00010 0.00008 0.00007 -0.00012 0.00008 0.00003 0.00006 -0.00001 -0.00001 0.00006 -0.00001 -0.00001 0.00007 -0.00002 -0.00010 -0.00006 0.00000 -0.00006 0.00001 -0.00011 -0.00004 0.00015 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00005 -0.00004 -0.00006 -0.00005 -0.00002 -0.00007 -0.00003 -0.00005 -0.00002 0.00000 0.00017 -0.00016 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00006 -0.00011 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00005 0.00005 -0.00011 0.00006 -0.00001 0.00012 -0.00011 -0.00005 0.00017 -0.00008 0.00010 0.00001 -0.00015 0.00012 0.00003 -0.00015 0.00004 0.00002 -0.00006 0.00007 0.00003 -0.00010 0.00006 0.00003 -0.00009 -0.00009 0.00010 0.00002 0.00002 -0.00005 -0.00001 -0.00003 0.00005 -0.00002 -0.00003 0.00008 -0.00005 -0.00005 0.00002 0.00003 0.00004 0.00015 -0.00009 -0.00005 0.00002 -0.00007 0.00000 -0.00001 0.00002 -0.00042 -0.00057 -0.00094 -0.00108 0.00048 0.00043 0.00100 0.00096 0.00059 0.00081 0.00067 0.00010 0.00031 0.00017 0.00007 0.00004 0.00018 0.00015 0.00006 0.00004 0.00004 0.00002 0.00006 0.00028 0.00021 0.00043 -0.00013 -0.00004 -0.00028 -0.00019 -0.00016 -0.00040 -0.00012 -0.00036 -0.00105 -0.00101 -0.00094 -0.00110 -0.00106 -0.00099 0.00023 0.00014 -0.00001 -0.00010 -0.00030 -0.00036 -0.00007 -0.00014 -0.00018 -0.00010 0.00005 0.00014 0.00020 0.00023 -0.00004 -0.00001 -0.00003 0.00003 -0.00012 -0.00006 -0.00177 -0.00182 -0.00178 -0.00203 -0.00208 -0.00203 -0.00190 -0.00196 -0.00191 -0.00004 -0.00001 -0.00013 -0.00010 -0.00010 -0.00008 -0.00013 -0.00011 0.00002 -0.00003 0.00008 0.00003 0.00000 0.00001 -0.00006 -0.00005 0.00017 0.00022 0.00014 0.00019 0.00012 0.00011 0.00010 0.00009 2.69558 2.59726 2.84488 2.61063 1.92240 1.92238 2.61330 1.92195 1.92187 2.72067 2.68135 2.72241 2.85827 2.72583 2.70786 2.73554 2.70294 2.70562 2.91262 2.08044 2.07670 2.67521 2.06179 2.66466 2.06519 2.62167 2.06424 2.62474 2.06453 2.09279 2.07763 2.07680 2.71718 2.72461 2.07009 2.08589 2.08628 2.08349 2.07157 2.14158 2.05431 2.08729 2.10937 2.12331 2.05050 2.11973 2.11240 2.05105 2.06438 2.10989 2.10891 2.10064 2.07773 2.10472 2.09530 2.04380 2.14405 2.07597 2.11146 2.09565 2.08500 2.14541 2.05277 1.97415 1.87057 1.88751 1.94443 1.93526 1.84590 2.10639 2.12129 2.05530 2.11565 2.10088 2.06637 2.13399 2.08613 2.06307 2.12396 2.09732 2.06190 1.94406 1.92133 1.97444 1.87279 1.88680 1.85975 2.11981 2.09087 2.07249 2.13297 2.08633 2.06389 2.10076 2.09616 2.08626 1.94989 1.90874 1.95381 1.88169 1.87873 1.88857 2.11437 2.08948 2.07932 0.06108 -3.07702 -3.07570 0.06939 -0.09529 3.06089 3.04140 -0.08561 -1.48531 0.66459 2.64747 1.66094 -2.47234 -0.48947 3.12770 -0.00694 -0.01795 3.13059 -0.00609 3.13760 3.13228 -0.00721 0.00743 3.13995 -3.13765 -0.00513 -3.13649 0.02729 0.00868 -3.11073 0.05950 -3.06649 -3.09690 0.06029 1.58628 -2.62171 -0.54333 -1.54070 0.53450 2.61288 -0.03914 3.10557 3.11207 -0.02641 -0.00166 3.13945 3.13058 -0.01149 0.00672 -3.13783 3.13286 -0.01168 3.13135 0.01624 0.00553 -3.10958 -3.13816 -0.00037 0.00649 -3.13890 -1.09106 3.11037 1.01753 3.08362 1.00186 -1.09097 1.03273 -1.04903 3.14132 -3.14003 -0.00532 -0.01981 3.11491 -3.13356 0.00596 -0.01794 3.12158 0.00494 -3.14009 -3.13617 0.00198 0.00506 -3.14155 -3.13281 0.00377 3.13341 -0.00475 -0.00142 -3.13959 3.12823 -0.00837 -0.01135 3.13523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000017 0.004494 0.000903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.965074e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 18 19 4 5 9 15 34 35 16 36 37 6 10 7 14 8 12 8 11 13 18 20 21 15 22 16 23 17 24 19 25 26 27 28 17 19 29 30 31 32 33 1.4265 1.3744 1.5054 1.3814 1.0173 1.0173 1.3829 1.0171 1.017 1.4397 1.4189 1.4407 1.5126 1.4424 1.433 1.4476 1.4304 1.4318 1.5412 1.1009 1.099 1.4157 1.0911 1.4101 1.0928 1.3873 1.0924 1.3889 1.0925 1.1075 1.0995 1.099 1.4379 1.4418 1.0955 1.1038 1.104 1.1026 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 5 15 15 34 16 16 36 1 1 6 1 1 7 4 4 8 5 5 8 6 6 7 1 1 1 18 18 20 4 4 15 7 7 16 6 6 17 8 8 19 5 5 5 26 26 27 2 2 10 3 3 11 12 12 15 9 9 9 30 30 31 13 13 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 5 9 9 34 35 35 36 37 37 6 10 10 7 14 14 8 12 12 8 11 11 7 13 13 18 20 21 20 21 21 15 22 22 16 23 23 17 24 24 19 25 25 26 27 28 27 28 28 10 17 17 11 19 19 15 29 29 30 31 32 31 32 32 16 33 33 122.7039 117.6934 119.6019 120.8565 121.6583 117.4848 121.4525 121.0307 117.5165 118.2771 120.8842 120.8383 120.3582 119.0453 120.5911 120.0545 117.1013 122.842 118.9415 120.9841 120.0681 119.4626 122.9161 117.6211 113.1132 107.1662 108.1512 111.4018 110.8816 105.7713 120.6804 121.5393 117.7687 121.2154 120.3705 118.3972 122.2643 119.5251 118.2106 121.6906 120.1659 118.1431 111.3912 110.0784 113.1257 107.3015 108.1085 106.5562 121.4575 119.7952 118.7462 122.2116 119.5333 118.255 120.3676 120.1002 119.532 111.7183 109.3539 111.9497 107.8158 107.6423 108.2114 121.1447 119.719 119.1356 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 5 5 9 9 4 4 9 9 4 4 4 5 5 5 34 34 35 35 36 36 37 37 1 1 10 10 1 1 6 6 1 1 14 14 1 1 1 7 7 7 4 4 12 12 4 4 8 8 5 5 11 11 5 5 8 8 6 6 7 7 1 1 1 20 20 20 21 21 21 4 4 22 22 7 7 23 23 6 6 24 24 8 8 25 25 2 2 10 10 3 3 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 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 4 5 5 5 5 9 9 9 9 9 9 15 15 15 15 16 16 16 16 6 6 6 6 10 10 10 10 7 7 7 7 14 14 14 14 14 14 8 8 8 8 12 12 12 12 8 8 8 8 11 11 11 11 13 13 13 13 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 6 10 6 10 7 14 7 14 18 20 21 18 20 21 10 17 10 17 11 19 11 19 8 12 8 12 15 22 15 22 8 11 8 11 26 27 28 26 27 28 7 13 7 13 17 24 17 24 6 13 6 13 16 23 16 23 19 25 19 25 30 31 32 30 31 32 30 31 32 2 17 2 17 3 19 3 19 15 29 15 29 16 33 16 33 12 29 12 29 13 33 13 3.524 -176.2675 -176.1708 4.0377 -5.487 175.351 174.2022 -4.9598 -85.136 38.032 151.6501 95.1593 -141.6727 -28.0545 179.2002 -0.4 -1.0386 179.3611 -0.3529 179.7685 179.464 -0.4146 0.4224 179.8899 -179.786 -0.3185 -179.7001 1.5655 0.5137 -178.2207 3.4188 -175.6741 -177.4322 3.475 90.9473 -150.1547 -31.0763 -88.2127 30.6853 149.7637 -2.2554 177.9283 178.3089 -1.5075 -0.078 179.8978 179.3734 -0.6508 0.3953 -179.7787 179.4966 -0.6774 179.4016 0.9173 0.3189 -178.1654 -179.8014 -0.0229 0.3791 -179.8425 -62.4116 178.3155 58.4023 176.7946 57.5216 -62.3915 59.2802 -59.9928 180.0941 -179.9084 -0.3041 -1.1275 178.4768 -179.5338 0.3462 -1.0204 178.8597 0.2821 -179.9122 -179.694 0.1117 0.2896 -179.9986 -179.4932 0.2186 179.5216 -0.2852 -0.0894 -179.8962 179.2274 -0.4861 -0.656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1912999999999 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6.804893 1.786307 1.762183 0.000000 5.353300 2.675618 8.716645 3.926963 6.191748 3.458641 5.941361 4.679645 6.212638 3.447296 7.169547 2.156163 5.030578 7.666864 2.195544 7.389639 1.095456 6.692210 6.404782 5.884194 7.156774 4.335021 8.118135 2.453130 4.449547 8.176711 8.243267 7.971260 0.000000 2.847524 6.198773 7.796112 3.799830 3.278642 4.909084 4.535818 5.227770 2.202922 4.154459 5.464623 6.029921 6.570496 3.136951 5.445584 6.755646 6.263016 1.103842 7.214407 3.119372 2.551906 3.776220 5.410438 6.939804 7.278292 3.922915 3.727284 2.281193 7.288213 0.000000 3.482177 5.804782 9.175307 4.248954 4.328654 5.614718 5.689861 6.231399 2.173014 4.102601 6.757536 6.579137 7.649086 4.254525 5.369574 8.072233 6.495442 1.104028 8.441566 2.513900 2.520712 3.311881 6.728143 7.609013 8.260795 4.708472 5.088487 3.403187 7.471878 1.784116 0.000000 2.820027 4.569440 8.542506 3.118407 3.842151 4.376106 4.947216 5.165321 2.204841 2.889897 6.168692 5.175624 6.521306 4.306523 4.028406 7.330510 5.053671 1.102562 7.456466 2.582889 3.114383 2.343487 6.395135 6.184430 6.998536 5.026903 5.038600 3.713745 5.996677 1.780962 1.787559 0.000000 6.171181 8.707636 2.668564 5.935110 5.371190 4.677027 3.930593 3.452126 7.648427 7.159259 3.438634 5.032808 2.154189 6.287555 7.377783 2.195383 6.403954 8.466485 1.096238 8.123909 7.881522 8.113158 4.336723 4.444296 2.447730 6.624933 5.985917 7.245187 6.896204 8.277621 9.518703 8.481764 0.000000 5.819171 1.017293 10.530118 4.554147 7.008663 4.851007 7.240347 6.277618 6.103255 3.363058 8.624022 4.023716 7.013160 8.303491 2.094005 9.153887 2.644372 6.326214 8.398698 5.503048 7.112053 3.667706 9.413259 4.711043 6.648649 8.778984 9.069903 8.321844 2.443955 7.155693 6.800392 5.516627 9.048266 0.000000 5.060720 1.017287 10.539614 4.085750 6.388592 4.882324 6.956945 6.304587 4.947428 2.676137 8.386309 4.545754 7.329374 7.484587 2.102013 9.161380 3.374011 5.050480 8.660419 4.248450 5.934381 2.455826 9.015474 5.481423 7.218977 7.920417 8.352271 7.326581 3.691558 5.996310 5.336154 4.298087 9.466630 1.739246 0.000000 6.404415 10.543968 1.017057 6.975536 5.091385 6.316733 4.106399 4.894740 7.532448 8.393872 2.685011 7.342391 4.557625 5.054323 9.168010 2.101066 8.675503 8.290163 3.374933 8.294942 7.293382 9.035040 2.483004 7.219594 5.486940 5.149267 4.308348 6.022404 9.479821 7.787747 9.186199 8.723854 3.684337 11.167119 11.041465 0.000000 7.008744 10.524843 1.017014 7.246812 5.846311 6.281359 4.569410 4.854458 8.324643 8.621485 3.366205 7.017928 4.028339 6.203294 9.148773 2.096814 8.402448 9.122264 2.645737 8.981551 8.264830 9.420459 3.688533 6.642200 4.707005 6.380738 5.587238 7.203832 9.050303 8.719610 10.103066 9.385227 2.436139 11.011270 11.157942 1.739103 0.000000 0.6091674 0.2722297 0.1913508 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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 11325 NPrTT= 57744 LenC2= 10223 LenP2D= 33323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.24D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -783.216408681378 -783.301484828192 -0.085076146814 -783.277204972952 0.024279855241 -782.937779215003 0.339425757948 -782.937928582394 -0.000149367391 -782.710657497317 0.227271085077 -783.370960426730 -0.660302929413 -781.826268123155 1.544692303575 -783.401411959470 -1.575143836315 -783.483571664324 -0.082159704854 -783.522936620253 -0.039364955929 -783.525588348301 -0.002651728047 -783.526054171946 -0.000465823645 -783.526107982362 -0.000053810416 -783.526112467462 -0.000004485100 -783.526113388035 -0.000000920574 -783.526113481207 -0.000000093171 -783.526113496984 -0.000000015777 -783.526113498906 -0.000000001923 -783.526113498979 -0.000000000073 -783.526113499007 -0.000000000028 -783.526113498986 0.000000000021 -783.526113499 22 7.807620468659e+02 -4.596603649615e+03 1.635477492199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61590689e-01 9.75405255e-01 1.02771857e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007270864 0.045190977 0.016079089 0.026156057 -0.000119580 -0.000935948 -0.024431442 -0.004979278 0.000168192 -0.035540211 -0.027911573 -0.001885121 0.007807401 0.036084769 -0.003404969 0.005378205 -0.010441253 -0.001119275 0.017505963 -0.001857324 -0.000613342 -0.004565684 -0.019364188 -0.001562940 -0.010493858 0.011213539 0.009116530 -0.007780478 0.001745372 -0.002228790 0.011459231 0.004899282 0.001828937 -0.010431819 -0.009307419 -0.000758893 0.007580732 -0.010687379 -0.000994639 0.013056154 0.006952086 -0.007669212 -0.048965017 0.011190473 0.002631816 0.048374137 0.027212340 0.001488805 0.028598745 -0.027586709 -0.002606065 -0.009605364 0.005836997 -0.005294481 -0.025792361 -0.030982724 -0.002541060 -0.006480005 -0.008177230 -0.001943744 0.008384472 0.000631176 -0.001943966 0.001697743 0.006723570 0.000834561 -0.002097027 0.005708788 0.000199751 0.004511427 -0.002522698 -0.000294411 -0.003803624 -0.003397780 -0.000219787 0.002527470 0.003972540 0.006407884 0.007930403 -0.005999960 0.002044086 -0.008403285 0.000791363 0.001623163 -0.002697719 -0.004550443 -0.000337673 0.005872834 0.001494910 -0.001984421 -0.002685034 0.005637918 -0.000577760 -0.003760446 -0.003587674 -0.003177069 0.003502620 -0.004300798 -0.000501314 -0.004385081 -0.002604479 -0.000206927 -0.005237131 0.002092807 0.000451663 0.004584987 0.002756070 0.000121344 0.004956143 -0.001756491 -0.000194011 0.048965017 0.013070072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.552609889727 -783.552632465128 -0.000022575400 -783.552631952886 0.000000512242 -783.552632535227 -0.000000582341 -783.552632568340 -0.000000033113 -783.552632572591 -0.000000004251 -783.552632573241 -0.000000000650 -783.552632573303 -0.000000000062 -783.552632573264 0.000000000039 -783.552632573 9 7.795395760617e+02 -4.547270376393e+03 1.611759354749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.210443 -14.127881 -14.121869 -10.105643 -10.084278 -10.078485 -10.073369 -10.070356 -10.050030 -10.046802 -10.044021 -10.030340 -10.028698 -10.027953 -10.027100 -10.025891 -10.024243 -10.020147 -10.011820 -1.045103 -0.964631 -0.959770 -0.908473 -0.892775 -0.849539 -0.831246 -0.815745 -0.802016 -0.783661 -0.764815 -0.726977 -0.708807 -0.695186 -0.684323 -0.656445 -0.637016 -0.623962 -0.606136 -0.584436 -0.578561 -0.577295 -0.558523 -0.556243 -0.541511 -0.531134 -0.516912 -0.511754 -0.507028 -0.501901 -0.497993 -0.494669 -0.480607 -0.477627 -0.468934 -0.461474 -0.455247 -0.448085 -0.438902 -0.437080 -0.435404 -0.414184 -0.411395 -0.390161 -0.359228 -0.337369 -0.314452 -0.280483 -0.224065 -0.168286 -0.157862 -0.124730 -0.099218 -0.057364 -0.048732 -0.045793 -0.039490 -0.032155 -0.021724 -0.020034 -0.016382 -0.004432 -0.002347 0.001907 0.011613 0.015354 0.016281 0.022787 0.031591 0.034560 0.039388 0.052337 0.057006 0.058914 0.070300 0.072009 0.078265 0.095437 0.104567 0.107797 0.116658 0.121575 0.127669 0.131598 0.141546 0.146133 0.149354 0.157216 0.158105 0.167845 0.171058 0.175861 0.182587 0.192109 0.193559 0.199360 0.206400 0.214053 0.219562 0.224561 0.227512 0.232148 0.233359 0.246488 0.249821 0.256335 0.261474 0.267033 0.268795 0.279502 0.281041 0.289867 0.295438 0.297929 0.304361 0.306348 0.311141 0.325667 0.333052 0.339399 0.342528 0.355658 0.363317 0.385345 0.390948 0.395123 0.406353 0.411866 0.423662 0.432823 0.445559 0.465131 0.477608 0.480492 0.497463 0.507291 0.526734 0.543945 0.548272 0.554825 0.575118 0.605745 0.615521 0.628704 0.659104 0.686185 0.700825 0.716864 0.743416 0.753376 0.764674 0.776719 0.799442 0.805625 0.837462 0.846568 0.864888 0.873538 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15926 0.83091 0.83054 0.75552 0.99182 0.98977 1.07465 0.07103 0.10639 0.38888 1.15903 0.83139 0.81357 0.76387 0.95407 0.99780 1.20377 0.17635 0.25139 0.53305 1.15902 0.83140 0.81248 0.76261 0.95185 0.99477 1.21077 0.17782 0.25028 0.53997 1.17433 0.81381 0.75775 0.36226 0.93008 0.82679 0.82549 -0.12380 -0.03883 0.19981 1.17444 0.81382 0.76730 0.36873 0.83173 0.95227 0.74344 0.07629 -0.05350 0.17541 1.17426 0.81376 0.74700 0.48044 0.91585 0.90943 0.80703 -0.16852 -0.16555 0.21542 1.17428 0.81377 0.74543 0.49979 0.92366 0.89975 0.80380 -0.16828 -0.20717 0.22128 1.17431 0.81374 0.75106 0.46104 0.92000 0.91651 0.77429 -0.14789 -0.21708 0.21393 1.17431 0.81420 0.73535 0.67354 0.90058 0.80940 0.92691 0.16257 0.10620 0.12546 1.17419 0.81407 0.73448 0.56424 0.89934 0.92063 0.85222 0.20688 0.11531 0.28370 1.17423 0.81403 0.73583 0.60651 0.90234 0.92441 0.82647 0.21827 0.14318 0.26538 1.17435 0.81397 0.75134 0.56839 0.93530 0.93219 0.75479 0.08853 0.10774 0.22748 1.17434 0.81398 0.75108 0.55661 0.92610 0.93974 0.75882 0.08014 0.12455 0.22905 1.17412 0.81428 0.72016 0.74446 0.94477 0.87019 0.94211 0.22244 0.13768 0.23588 1.17443 0.81398 0.76872 0.34236 0.84273 0.95020 0.76587 -0.07915 -0.29582 0.17058 1.17441 0.81401 0.76810 0.31935 0.84438 0.94948 0.77025 -0.06518 -0.30137 0.17437 1.17434 0.81404 0.74739 0.58161 0.92724 0.91982 0.77962 0.18665 0.09967 0.23920 1.17421 0.81440 0.72451 0.69268 0.92630 0.92690 0.86688 0.19979 0.20202 0.11981 1.17437 0.81401 0.75135 0.58453 0.93829 0.91739 0.75704 0.18970 0.09169 0.23267 0.51424 0.22768 0.51585 0.21184 0.51618 0.23629 0.51549 0.25959 0.51657 0.24918 0.51653 0.24707 0.50046 0.22405 0.50801 0.22618 0.50987 0.22429 0.51173 0.24068 0.50893 0.25937 0.50567 0.24374 0.50899 0.24138 0.51192 0.24156 0.48992 0.17230 0.49126 0.18038 0.49121 0.18076 0.49051 0.17468 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.198759 -0.684295 -0.690974 0.272313 0.150071 0.270878 0.293679 0.340083 -0.428523 -0.565069 -0.610654 -0.354073 -0.354429 -0.806093 0.546113 0.552190 -0.469569 -0.647505 -0.451042 0.258077 0.272309 0.247531 0.224916 0.234245 0.236407 0.275497 0.265815 0.265841 0.247590 0.231699 0.250592 0.249635 0.246521 0.337778 0.328358 0.328032 0.334813 1.00000 -1.71839937e-01 8.30957125e-01 1.07061924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4368 2.1121 0.2721 2.1739 -25.2449 -69.4168 -116.8528 0.3071 0.4470 2.6408 45.2599 1.0881 -46.3480 0.3071 0.4470 2.6408 35.3529 -14.7106 6.1207 -12.6548 -62.9682 3.5392 -1.9062 4.1040 -0.2903 -0.0554 -2164.3742 -1931.9057 -196.2917 118.3653 -26.4336 44.7333 26.8281 -33.9877 9.2787 -821.9859 -926.1361 -424.8071 24.0797 -1.5684 9.3770 0 -783.5526326 6.004E-9 2.103E-5 33.6496369,0.8089415,-34.4585784,0.2283108,0.3323376,1.963367 C01 [X(C16H18N3)] -0.1390141 0.6394935 0.1360781 @ -0.000036565 -0.000059921 0.000024131 -0.000011758 -0.000005792 0.000007791 0.000008439 0.000004338 -0.000005680 0.000001119 0.000019123 -0.000027544 0.000069441 -0.000020325 0.000010285 0.000032474 -0.000015446 0.000013914 0.000013099 0.000006405 -0.000001076 -0.000046923 -0.000011273 -0.000008269 -0.000005488 0.000008087 0.000033562 0.000041070 -0.000044152 0.000025254 -0.000064154 -0.000030226 -0.000018429 -0.000005415 0.000041969 0.000002627 0.000007925 0.000044673 0.000006052 -0.000000952 -0.000007938 -0.000033128 0.000021442 0.000019113 -0.000007692 -0.000015978 0.000028965 0.000002012 0.000007180 -0.000011859 0.000004877 -0.000014000 0.000020434 -0.000072411 -0.000009082 -0.000007502 0.000000235 0.000030934 0.000031324 0.000003823 -0.000005571 -0.000016156 -0.000013614 -0.000005481 -0.000028378 -0.000005508 0.000003742 0.000005889 0.000003807 -0.000007260 0.000001667 -0.000003402 0.000010301 0.000002959 -0.000001838 -0.000014802 0.000002787 0.000007056 -0.000018686 0.000008269 0.000018171 0.000016700 -0.000014393 0.000010962 -0.000000042 0.000010808 0.000001013 -0.000026704 -0.000001326 0.000019705 -0.000000955 -0.000016442 -0.000015529 0.000017781 0.000017360 0.000016311 0.000003445 0.000014537 0.000002171 -0.000006906 0.000003179 0.000003138 -0.000000935 -0.000012962 -0.000001888 0.000006335 -0.000002131 -0.000000324 0.000006231 0.000014335 -0.000000565 234.1912999999999 AuxInfo=1/0/N:18,14,9,19,17,13,12,11,10,5,16,15,8,6,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37NNNC3C3C3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s4;s7;s6;s8;s5;s2s10;s3s11;s12s15;s9;s13s16;s9;s9;s10;s11;s12;s13;s14;s14;s14;s17;s18;s18;s18;s19;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000148979 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H18N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1912999999999 1 1 AuxInfo=1/0/N:18,14,9,19,17,13,12,11,10,5,16,15,8,6,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37NNNC3C3C3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s4;s7;s6;s8;s5;s2s10;s3s11;s12s15;s9;s13s16;s9;s9;s10;s11;s12;s13;s14;s14;s14;s17;s18;s18;s18;s19;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7406.inp" -scrdir="/scratch/" chk=000148979-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 000148979 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000035 0.048522 0.008454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.919078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.4188204232 226 528 226 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1912999999999 AuxInfo=1/0/N:18,14,9,19,17,13,12,11,10,5,16,15,8,6,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37NNNC3C3C3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s4;s7;s6;s8;s5;s2s10;s3s11;s12s15;s9;s13s16;s9;s9;s10;s11;s12;s13;s14;s14;s14;s17;s18;s18;s18;s19;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.915027 0.000000 6.165667 9.971073 0.000000 1.426504 3.733224 6.538802 0.000000 1.374366 6.159511 4.943874 2.458119 0.000000 2.460372 4.260605 5.711428 1.439682 2.854247 0.000000 2.442521 6.526490 3.751217 2.875933 1.440690 2.496035 0.000000 2.837904 5.702936 4.269154 2.496681 2.487872 1.442447 1.447580 0.000000 1.505431 5.107030 7.426105 2.509442 2.489833 3.826581 3.820601 4.341349 0.000000 2.475117 2.440031 7.941392 1.418920 3.745121 2.486033 4.294600 3.799227 2.858213 0.000000 3.749260 7.938905 2.445313 4.306023 2.498675 3.804902 1.430394 2.493269 4.983137 5.724703 0.000000 3.751522 3.704648 6.611813 2.450666 4.285225 1.432970 3.829580 2.525075 4.958755 2.820447 5.017271 0.000000 4.267995 6.601897 3.714448 3.826677 3.779637 2.524914 2.463184 1.431774 5.770553 5.009805 2.828256 2.997788 0.000000 2.489027 7.396046 5.208806 3.826856 1.512561 4.365579 2.565421 3.881917 2.854658 4.957424 2.948783 5.795166 5.028302 0.000000 3.770825 1.381450 8.589631 2.463206 4.920431 2.879355 5.174997 4.321583 4.272628 1.415677 6.577242 2.451365 5.252417 6.247119 0.000000 4.916191 8.588402 1.382867 5.182647 3.792786 4.328944 2.474884 2.886856 6.258497 6.576167 1.410097 5.263806 2.465664 4.358329 7.206957 0.000000 4.257857 2.439273 7.975258 2.831506 5.121112 2.469929 4.965472 3.798033 5.146466 2.455540 6.255450 1.387323 4.384869 6.585270 1.437904 6.615170 0.000000 2.542286 5.338400 8.218400 3.315531 3.394449 4.616536 4.692187 5.192142 1.541210 3.382314 5.804561 5.632592 6.596604 3.539903 4.695225 7.079392 5.679559 0.000000 5.100609 7.964756 2.440664 4.959445 4.274956 3.794697 2.834359 2.463435 6.568411 6.244187 2.447891 4.386490 1.388935 5.219057 6.603304 1.441825 5.773497 7.397685 0.000000 2.111098 4.502492 8.123935 2.612563 3.286802 3.996075 4.472819 4.752343 1.100942 2.515069 5.711632 4.919900 6.154987 3.810662 3.841798 6.909388 4.875447 2.196756 7.075007 0.000000 2.122455 6.118120 7.318648 3.363236 2.588452 4.537199 3.989510 4.787836 1.098960 3.871279 4.926065 5.772962 6.174303 2.418676 5.274414 6.275427 6.081661 2.188711 6.791287 1.754276 0.000000 2.737891 2.653583 8.675359 2.196213 4.107800 3.482901 4.943189 4.689803 2.503249 1.091062 6.350708 3.910861 5.981667 5.069868 2.152631 7.340406 3.434491 2.820916 7.153051 1.958655 3.526026 0.000000 4.106153 8.662500 2.675186 4.945860 2.740278 4.688228 2.195681 3.486271 5.099972 6.339873 1.092845 5.983534 3.920800 2.581526 7.333123 2.156025 7.158099 5.868464 3.435568 5.918432 4.830176 6.824947 0.000000 4.641511 4.570508 6.387491 3.447362 4.948993 2.188482 4.201955 2.765970 5.944583 3.912612 5.171532 1.092362 2.673617 6.448378 3.431379 5.119495 2.133231 6.629584 4.006696 5.957035 6.698362 5.002762 6.217826 0.000000 4.936876 6.389169 4.573579 4.206563 4.674969 2.777405 3.463059 2.194452 6.419779 5.175316 3.920318 2.685519 1.092509 6.012931 5.117689 3.442460 4.013310 7.211943 2.134052 6.678552 6.935253 6.224201 5.012656 1.997609 0.000000 3.037046 7.864218 5.387316 4.361683 2.176286 4.905381 3.089060 4.395211 3.218470 5.447410 3.297529 6.319881 5.477650 1.107454 6.741856 4.652396 7.100212 4.162759 5.585846 3.988508 2.482229 5.513398 2.794472 6.960924 6.468987 0.000000 3.346935 8.199866 4.581179 4.559618 2.153715 4.854750 2.698672 4.107953 3.870757 5.778481 2.594294 6.268257 5.040547 1.099459 6.997837 3.927072 7.189653 4.344454 4.976809 4.865235 3.490011 5.978717 1.972355 6.790990 6.084799 1.777495 0.000000 2.684156 7.368971 6.209429 4.076495 2.191220 4.876253 3.448737 4.636860 2.526348 4.984059 3.961335 6.262652 5.874264 1.099019 6.345337 5.361435 6.881036 2.821256 6.169878 3.570601 2.055447 4.884013 3.585716 7.020460 6.804893 1.786307 1.762183 0.000000 5.353300 2.675618 8.716646 3.926963 6.191748 3.458641 5.941362 4.679645 6.212639 3.447296 7.169547 2.156164 5.030579 7.666865 2.195544 7.389640 1.095457 6.692211 6.404783 5.884194 7.156774 4.335022 8.118136 2.453130 4.449547 8.176712 8.243268 7.971261 0.000000 2.847524 6.198773 7.796111 3.799830 3.278642 4.909084 4.535818 5.227769 2.202922 4.154460 5.464623 6.029920 6.570495 3.136950 5.445584 6.755646 6.263016 1.103842 7.214407 3.119372 2.551906 3.776220 5.410438 6.939804 7.278292 3.922915 3.727284 2.281193 7.288214 0.000000 3.482177 5.804781 9.175306 4.248954 4.328653 5.614717 5.689861 6.231398 2.173013 4.102601 6.757535 6.579136 7.649085 4.254524 5.369574 8.072233 6.495441 1.104027 8.441566 2.513900 2.520712 3.311880 6.728143 7.609012 8.260794 4.708472 5.088487 3.403187 7.471878 1.784116 0.000000 2.820027 4.569440 8.542506 3.118407 3.842151 4.376106 4.947216 5.165320 2.204842 2.889898 6.168692 5.175624 6.521306 4.306523 4.028407 7.330511 5.053672 1.102562 7.456467 2.582889 3.114382 2.343487 6.395136 6.184431 6.998536 5.026904 5.038600 3.713745 5.996677 1.780962 1.787559 0.000000 6.171181 8.707636 2.668564 5.935110 5.371190 4.677027 3.930593 3.452126 7.648427 7.159259 3.438634 5.032808 2.154190 6.287555 7.377783 2.195382 6.403954 8.466485 1.096238 8.123909 7.881522 8.113159 4.336723 4.444297 2.447730 6.624933 5.985916 7.245187 6.896204 8.277621 9.518703 8.481764 0.000000 5.819171 1.017293 10.530117 4.554146 7.008662 4.851007 7.240347 6.277618 6.103255 3.363057 8.624022 4.023716 7.013160 8.303490 2.094005 9.153887 2.644372 6.326215 8.398698 5.503048 7.112053 3.667706 9.413259 4.711043 6.648648 8.778984 9.069903 8.321844 2.443954 7.155693 6.800392 5.516627 9.048266 0.000000 5.060721 1.017287 10.539614 4.085751 6.388592 4.882324 6.956946 6.304588 4.947429 2.676138 8.386309 4.545754 7.329374 7.484587 2.102013 9.161381 3.374011 5.050481 8.660419 4.248450 5.934381 2.455827 9.015475 5.481423 7.218977 7.920418 8.352272 7.326582 3.691558 5.996311 5.336154 4.298088 9.466631 1.739246 0.000000 6.404415 10.543968 1.017057 6.975536 5.091386 6.316734 4.106398 4.894741 7.532448 8.393872 2.685011 7.342391 4.557625 5.054324 9.168009 2.101066 8.675503 8.290163 3.374933 8.294942 7.293382 9.035041 2.483004 7.219594 5.486940 5.149267 4.308347 6.022404 9.479822 7.787747 9.186199 8.723854 3.684337 11.167119 11.041466 0.000000 7.008743 10.524843 1.017014 7.246812 5.846311 6.281359 4.569409 4.854458 8.324643 8.621485 3.366205 7.017928 4.028339 6.203293 9.148772 2.096813 8.402448 9.122264 2.645737 8.981551 8.264830 9.420459 3.688533 6.642200 4.707005 6.380737 5.587237 7.203832 9.050303 8.719609 10.103065 9.385226 2.436139 11.011270 11.157943 1.739103 0.000000 C16H18N3(1+) 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 0 234.1912999999999 AuxInfo=1/0/N:18,14,9,19,17,13,12,11,10,5,16,15,8,6,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37NNNC3C3C3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s4;s7;s6;s8;s5;s2s10;s3s11;s12s15;s9;s13s16;s9;s9;s10;s11;s12;s13;s14;s14;s14;s17;s18;s18;s18;s19;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6091673 0.2722297 0.1913508 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= 11325 NPrTT= 57744 LenC2= 10223 LenP2D= 33323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.24D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -783.242395280949 -783.327079653101 -0.084684372152 -783.300235268231 0.026844384870 -782.969069965505 0.331165302725 -782.969180205383 -0.000110239877 -782.513017867505 0.456162337878 -783.336026851162 -0.823008983657 -781.300446297430 2.035580553732 -783.396834659292 -2.096388361862 -783.525917167830 -0.129082508538 -783.542416196635 -0.016499028805 -783.551843896549 -0.009427699913 -783.552540439268 -0.000696542719 -783.552636238110 -0.000095798842 -783.552640342265 -0.000004104155 -783.552641574229 -0.000001231964 -783.552641881413 -0.000000307184 -783.552641906379 -0.000000024967 -783.552641909752 -0.000000003372 -783.552641909969 -0.000000000217 -783.552641909993 -0.000000000024 -783.552641909971 0.000000000022 -783.552641910 22 7.795395659054e+02 -4.547270295555e+03 1.611759267317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859025. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.54D+03 2.62D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.64D+02 2.06D+00. 111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 8.79D-01 1.00D-01. 111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.47D-04 2.66D-03. 67 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.13D-08 1.60D-05. 9 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.74D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 2.54D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 522 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.007 -15.769 229.703 -1.866 -6.441 88.821 826.169 -73.543 539.764 -8.011 -27.098 141.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3077.300S 2017-07-31T08:25:50.000+02:00 -14.21044 -14.12788 -14.12187 -10.10564 -10.08428 -10.07849 -10.07337 -10.07036 -10.05003 -10.04680 -10.04402 -10.03034 -10.02870 -10.02795 -10.02710 -10.02589 -10.02425 -10.02015 -10.01182 -1.04510 -0.96463 -0.95977 -0.90847 -0.89278 -0.84954 -0.83125 -0.81575 -0.80202 -0.78366 -0.76482 -0.72698 -0.70881 -0.69519 -0.68432 -0.65645 -0.63702 -0.62396 -0.60614 -0.58444 -0.57856 -0.57730 -0.55852 -0.55624 -0.54151 -0.53113 -0.51691 -0.51175 -0.50703 -0.50190 -0.49799 -0.49467 -0.48061 -0.47763 -0.46893 -0.46148 -0.45525 -0.44809 -0.43890 -0.43708 -0.43540 -0.41418 -0.41140 -0.39016 -0.35923 -0.33737 -0.31445 -0.28048 -0.22407 -0.16829 -0.15786 -0.12473 -0.09922 -0.05736 -0.04873 -0.04579 -0.03949 -0.03215 -0.02172 -0.02003 -0.01638 -0.00443 -0.00235 0.00191 0.01161 0.01536 0.01628 0.02279 0.03159 0.03456 0.03939 0.05234 0.05700 0.05892 0.07030 0.07201 0.07826 0.09544 0.10457 0.10779 0.11665 0.12158 0.12766 0.13159 0.14155 0.14613 0.14935 0.15722 0.15810 0.16784 0.17105 0.17587 0.18259 0.19211 0.19356 0.19936 0.20639 0.21406 0.21956 0.22456 0.22751 0.23215 0.23336 0.24648 0.24982 0.25634 0.26147 0.26703 0.26879 0.27951 0.28104 0.28987 0.29544 0.29794 0.30436 0.30635 0.31114 0.32566 0.33306 0.33940 0.34253 0.35566 0.36332 0.38534 0.39094 0.39512 0.40635 0.41186 0.42367 0.43282 0.44556 0.46513 0.47761 0.48049 0.49747 0.50729 0.52673 0.54394 0.54827 0.55482 0.57511 0.60574 0.61553 0.62871 0.65911 0.68619 0.70083 0.71686 0.74341 0.75337 0.76467 0.77672 0.79944 0.80562 0.83746 0.84657 0.86489 0.87354 0.89269 0.89592 0.91043 0.91418 0.93009 0.94631 0.94975 0.96630 0.97325 0.98410 0.99773 1.02045 1.04070 1.05271 1.06538 1.07704 1.09774 1.11120 1.12296 1.14557 1.17607 1.19776 1.20895 1.24303 1.25956 1.27702 1.34756 1.35120 1.40879 1.46284 22.15023 22.33544 22.39896 22.40331 22.44626 22.46428 22.48624 22.49545 22.51834 22.54251 22.57820 22.60085 22.62292 22.64054 22.65594 22.69826 31.37062 31.38039 31.39351 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.198721 -0.684276 -0.690935 0.272199 0.150021 0.270927 0.293693 0.340234 -0.428487 -0.565109 -0.610638 -0.354126 -0.354482 -0.806039 0.546113 0.552144 -0.469548 -0.647496 -0.451069 0.258073 0.272298 0.247532 0.224929 0.234246 0.236404 0.275486 0.265798 0.265832 0.247592 0.231698 0.250584 0.249637 0.246518 0.337778 0.328357 0.328027 0.334808 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N C C C C C C C C C C C C C C C C -0.198721 -0.018140 -0.028100 0.272199 0.150021 0.270927 0.293693 0.340234 0.101884 -0.317577 -0.385709 -0.119881 -0.118078 0.001077 0.546113 0.552144 -0.221956 0.084422 -0.204551 1.00000 1.58372146e-01 6.33653242e-01 -1.41758665e-01 3.68007354e+02 -1.57685443e+01 2.29703363e+02 -1.86563614e+00 -6.44070648e+00 8.88206354e+01 -7.4736 -3.0135 -0.0002 0.0005 0.0006 9.2390 46.7456 60.1330 90.2724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.6840 60.1127 90.2684 105.8307 114.1366 151.7516 166.3889 180.5472 200.3656 252.0984 259.2533 286.4515 315.2454 358.1685 362.2699 390.2553 409.0306 420.2385 426.0351 433.8670 451.6022 466.0696 475.7081 499.1995 505.5549 511.5532 520.7477 561.3074 581.2736 615.0508 630.6168 668.9597 686.3797 698.6974 721.3476 732.0803 765.2898 807.4484 828.9301 838.7116 845.0434 853.0714 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