Gaussian 09 GINC-KIMIK2072 CBGUSER 000285534 EM64L-G09RevD.01 28-Mar-2018 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 310.2408999999998 0 1 AuxInfo=1/0/N:25,22,24,17,15,23,21,11,10,16,18,19,12,13,20,14,7,6,5,9,8,4,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:44OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s4;s2s3s6;s3;s5;s6;s7;s7;s9;s10;s9;s11s15;s12;s13;s18s19;s14;s14;s16;s21s23;s20;s10;s11;s1;s12;s13;s16;s15;s17;s18;s19;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24067.inp" -scrdir="/scratch/" chk=000285534.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 000285534 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 22 23 23 24 25 25 25 4 28 8 4 8 9 5 7 6 10 8 11 12 13 14 16 15 26 17 27 18 29 19 30 21 22 17 32 23 31 33 20 34 20 35 25 24 36 37 38 39 24 40 41 42 43 44 1.423 0.9826 1.208 1.5102 1.4239 1.4427 1.534 1.5102 1.4147 1.3816 1.4992 1.3835 1.4033 1.4015 1.416 1.4039 1.4105 1.0895 1.4095 1.0906 1.3942 1.091 1.3957 1.0943 1.403 1.4922 1.3941 1.0906 1.396 1.0905 1.09 1.4058 1.0882 1.4039 1.0883 1.4934 1.3967 1.0891 1.1073 1.0969 1.0962 1.3973 1.0882 1.0884 1.0984 1.1007 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 4 4 8 1 1 1 3 3 5 4 4 6 5 5 8 4 4 12 2 2 3 3 3 14 5 5 15 6 6 17 7 7 18 7 7 19 9 9 21 10 10 17 9 9 23 11 11 15 12 12 20 13 13 20 18 18 19 14 14 24 14 14 14 37 37 38 16 16 24 21 21 23 20 20 20 42 42 43 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 28 8 9 9 3 5 7 5 7 7 6 10 10 8 11 11 12 13 13 3 6 6 14 16 16 15 26 26 17 27 27 18 29 29 19 30 30 21 22 22 17 32 32 23 31 31 15 33 33 20 34 34 20 35 35 19 25 25 24 36 36 37 38 39 38 39 39 24 40 40 23 41 41 42 43 44 43 44 44 111.7174 113.1119 122.5004 124.3746 108.8569 110.7945 106.8313 101.5582 114.4493 114.2817 110.0479 128.9366 121.0155 109.8009 121.2796 128.9154 119.6783 120.4764 119.8453 125.3743 129.1574 105.4603 120.3467 119.0379 120.6152 117.9133 121.1731 120.9135 117.8646 120.9872 121.1482 120.0531 120.0432 119.9033 120.0718 119.5046 120.4237 118.3295 121.8122 119.8448 121.0761 119.0866 119.8372 119.8705 120.2261 119.9032 120.8497 119.2184 119.9319 120.2944 119.7251 119.9804 120.2912 119.6257 120.0831 119.4436 120.2196 120.3333 121.0222 119.4501 119.5276 109.9442 112.769 112.2419 107.0162 107.2527 107.3262 120.06 119.7453 120.1939 120.0946 119.8503 120.0546 112.4276 110.6414 112.39 107.0967 106.9049 107.0655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 28 28 28 8 8 8 9 9 9 4 4 9 9 4 4 8 8 1 1 3 3 7 7 1 1 3 3 5 5 4 4 10 10 4 4 6 6 5 5 11 11 5 5 8 8 4 4 13 13 4 4 12 12 3 3 16 16 3 3 14 14 5 5 26 26 6 6 27 27 7 7 29 29 7 7 30 30 9 9 22 22 9 9 9 21 21 21 10 10 32 32 9 9 31 31 12 12 34 34 13 13 35 35 18 18 18 19 19 19 14 14 36 36 16 16 40 40 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 17 17 17 17 23 23 23 23 20 20 20 20 20 20 20 20 25 25 25 25 25 25 24 24 24 24 24 24 24 24 3 5 7 1 5 7 1 5 7 2 6 2 6 14 16 14 16 6 10 6 10 6 10 12 13 12 13 12 13 8 11 8 11 15 26 15 26 2 3 2 3 17 27 17 27 18 29 18 29 19 30 19 30 21 22 21 22 23 31 23 31 17 32 17 32 15 33 15 33 20 34 20 34 20 35 20 35 24 36 24 36 37 38 39 37 38 39 11 33 11 33 24 40 24 40 19 25 19 25 18 25 18 25 42 43 44 42 43 44 23 41 23 41 21 41 21 41 -49.4168 61.4489 -173.4903 118.2743 1.3531 -122.2932 -60.4618 -177.383 58.9707 -179.8559 -0.8059 -1.1474 177.9026 116.9442 -63.2324 -61.6473 118.176 -116.9112 63.0423 -1.4091 178.5444 122.351 -57.6955 -168.2825 11.7872 71.1553 -108.775 -45.3687 134.701 1.0311 -179.6425 -178.9267 0.3997 179.8463 -0.1121 -0.2046 179.837 178.8427 -0.1584 -0.4175 -179.4185 -0.2611 179.7438 178.9244 -1.0707 179.9432 -0.2736 -0.1261 179.6571 -179.7871 0.2271 0.2827 -179.7031 -179.4729 1.8674 0.7066 -177.9531 179.1269 -1.0381 -1.0503 178.7848 -0.1101 179.9826 179.8484 -0.0589 -0.0542 179.9715 179.941 -0.0334 -0.0132 179.995 -179.7967 0.2115 -0.3004 179.819 179.6853 -0.1953 0.0731 -179.8105 178.76 -1.1236 68.8581 -171.806 -50.4342 -109.7817 9.5542 130.9259 0.2433 -179.7825 -179.85 0.1241 0.6055 -179.7294 -179.23 0.4351 -0.0031 -179.3321 179.9886 0.6596 0.1601 179.4883 -179.9598 -0.6316 -30.0603 89.6316 -150.7414 150.6167 -89.6914 29.9356 -0.511 179.7716 179.3725 -0.3449 0.1686 179.8855 -179.495 0.2219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 15742 LenP2D= 49833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.16D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00592 0.00703 0.00833 0.00918 0.01124 0.01218 0.01352 0.01422 0.01527 0.01593 0.01696 0.01743 0.01873 0.02024 0.02036 0.02056 0.02067 0.02072 0.02077 0.02080 0.02087 0.02092 0.02099 0.02113 0.02116 0.02121 0.02128 0.02129 0.02134 0.02139 0.02189 0.02199 0.02817 0.03904 0.06503 0.07159 0.07214 0.07274 0.07350 0.07529 0.10831 0.13752 0.14270 0.15769 0.15961 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16022 0.16128 0.16218 0.16361 0.21818 0.21999 0.22013 0.22069 0.22461 0.22578 0.22923 0.23528 0.24264 0.24572 0.24697 0.24995 0.25023 0.25089 0.25628 0.26753 0.28621 0.29380 0.30803 0.31839 0.32901 0.32986 0.33221 0.33636 0.33652 0.33852 0.33931 0.34080 0.34258 0.34646 0.34708 0.34746 0.34781 0.34829 0.34886 0.34903 0.34975 0.35010 0.35021 0.35038 0.35344 0.36130 0.38832 0.40035 0.41138 0.41443 0.41536 0.41737 0.41772 0.42772 0.43764 0.44824 0.45049 0.45255 0.45508 0.45696 0.45767 0.46235 0.46327 0.47247 0.47622 0.50125 0.52977 0.85904 RFO step: Lambda=-3.05495440D-07. 1 2 0.00149459 0.00000089 0.00000063 0.00000019 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 R40 R41 R42 R43 R44 R45 R46 R47 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.77356 1.87381 2.38276 2.85827 2.66961 2.72859 2.89529 2.89610 2.66216 2.65408 2.82865 2.65738 2.67670 2.66910 2.69603 2.67538 2.67920 2.06868 2.67467 2.06881 2.66371 2.07219 2.66944 2.06496 2.67912 2.86379 2.68303 2.07047 2.66493 2.06564 2.07013 2.68425 2.07264 2.67876 2.07281 2.87002 2.66801 2.07215 2.08926 2.08449 2.09086 2.66919 2.06983 2.07068 2.08682 2.09299 2.08658 1.88694 1.97372 2.14788 2.15972 1.92866 1.94490 1.85890 1.76540 1.98411 1.98339 1.92802 2.24325 2.11181 1.90892 2.12407 2.25013 2.08446 2.12017 2.07846 2.20349 2.23100 1.84868 2.09314 2.08522 2.10477 2.05761 2.11112 2.11444 2.05574 2.09827 2.12917 2.10196 2.09278 2.08842 2.09758 2.07690 2.10870 2.05700 2.13056 2.09555 2.11236 2.08693 2.08389 2.10253 2.08309 2.09750 2.10478 2.09314 2.08527 2.11299 2.08628 2.08392 2.11781 2.08261 2.08276 2.05756 2.11137 2.11407 2.12432 2.07083 2.08803 1.92833 1.93636 1.95238 1.89280 1.86770 1.88372 2.08861 2.09101 2.10349 2.08908 2.09409 2.10001 1.94714 1.93720 1.94615 1.87147 1.88669 1.87168 -1.07405 0.87426 3.04628 2.05303 -0.00861 -2.14122 -1.02522 -3.08686 1.06372 -3.12796 0.00827 -0.05021 3.08603 1.95717 -1.19524 -1.11434 2.01644 -2.04423 1.08081 0.00560 3.13064 2.13871 -1.01943 -2.98318 0.17392 1.17191 -1.95418 -0.83506 2.32205 -0.00111 3.12894 -3.12760 0.00245 -3.12297 0.02355 0.00053 -3.13613 3.13183 -0.00429 0.00286 -3.13326 -0.00234 3.13838 3.12526 -0.01720 -3.12195 0.01365 0.00451 3.14011 3.12370 -0.01337 -0.00244 -3.13950 3.13304 0.00474 0.00238 -3.12591 3.14115 -0.01310 -0.01133 3.11761 -0.00353 3.14084 3.13312 -0.00569 -0.00068 3.13995 -3.14138 -0.00075 -0.00596 3.13617 -3.14158 0.00055 0.00179 -3.13569 3.13877 0.00129 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0.00035 -0.00011 -0.00003 0.00017 -0.00014 -0.00001 0.00014 -0.00014 -0.00004 0.00005 -0.00002 0.00001 -0.00005 0.00004 0.00004 -0.00009 0.00005 -0.00002 -0.00017 0.00019 0.00010 -0.00011 0.00000 0.00000 -0.00017 0.00017 0.00012 -0.00006 -0.00006 0.00007 -0.00001 -0.00006 -0.00015 0.00005 0.00010 0.00005 -0.00010 0.00005 0.00017 -0.00014 -0.00012 0.00008 -0.00003 0.00004 -0.00003 -0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00009 -0.00004 -0.00009 0.00000 0.00017 0.00006 -0.00208 -0.00177 -0.00200 -0.00079 -0.00121 -0.00077 0.00050 0.00008 0.00052 0.00096 0.00136 -0.00032 0.00008 -0.00034 -0.00088 0.00108 0.00055 0.00005 -0.00005 0.00057 0.00047 0.00017 0.00007 -0.00115 -0.00129 -0.00144 -0.00158 -0.00107 -0.00121 0.00019 -0.00010 0.00028 -0.00001 0.00012 0.00013 0.00002 0.00002 -0.00054 -0.00094 -0.00021 -0.00062 0.00004 0.00001 -0.00032 -0.00034 0.00008 -0.00001 0.00022 0.00013 -0.00004 -0.00004 -0.00018 -0.00019 -0.00012 0.00011 0.00042 0.00065 0.00013 0.00002 -0.00041 -0.00052 -0.00005 -0.00013 -0.00005 -0.00014 -0.00007 0.00006 -0.00004 0.00009 -0.00012 -0.00016 -0.00003 -0.00006 0.00003 0.00013 0.00004 0.00013 -0.00016 0.00006 -0.00039 -0.00016 0.00043 0.00055 0.00043 0.00066 0.00078 0.00066 0.00007 -0.00005 0.00016 0.00004 0.00013 0.00011 0.00024 0.00023 -0.00003 -0.00001 0.00001 0.00002 0.00007 0.00005 -0.00002 -0.00004 -0.00162 -0.00170 -0.00171 -0.00160 -0.00168 -0.00170 -0.00010 0.00018 -0.00034 -0.00005 0.00012 -0.00016 0.00014 -0.00014 -0.00034 0.00011 0.00011 0.00030 0.00004 -0.00014 0.00001 0.00017 -0.00019 0.00007 0.00009 0.00005 0.00005 0.00003 -0.00003 0.00004 0.00009 0.00002 0.00009 0.00000 -0.00003 0.00003 0.00004 0.00001 0.00001 0.00016 0.00004 0.00001 0.00004 0.00001 0.00002 0.00010 0.00006 0.00002 0.00006 0.00009 0.00004 0.00006 0.00000 0.00004 0.00005 0.00006 0.00003 0.00002 0.00004 0.00002 0.00002 -0.00007 -0.00001 0.00022 -0.00030 0.00028 0.00029 0.00010 -0.00009 -0.00026 -0.00031 0.00008 -0.00012 0.00004 0.00007 0.00002 -0.00010 0.00012 -0.00008 -0.00004 -0.00010 0.00016 -0.00006 -0.00032 0.00040 -0.00009 -0.00001 0.00017 -0.00016 0.00000 0.00017 -0.00017 -0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00006 -0.00016 0.00010 -0.00003 -0.00019 0.00022 0.00008 -0.00009 0.00001 -0.00002 -0.00019 0.00020 0.00010 -0.00006 -0.00005 0.00008 -0.00002 -0.00006 -0.00014 0.00005 0.00009 0.00003 -0.00010 0.00007 0.00020 -0.00016 -0.00014 0.00008 -0.00006 0.00009 -0.00002 -0.00002 0.00005 -0.00006 0.00001 0.00005 -0.00011 -0.00001 -0.00011 0.00001 0.00017 0.00006 -0.00187 -0.00165 -0.00179 -0.00054 -0.00094 -0.00038 0.00115 0.00074 0.00130 0.00056 0.00124 -0.00112 -0.00043 -0.00006 -0.00076 0.00179 0.00109 -0.00016 -0.00008 0.00024 0.00032 -0.00028 -0.00020 -0.00066 -0.00088 -0.00092 -0.00114 -0.00042 -0.00064 0.00048 0.00009 0.00041 0.00002 -0.00010 0.00007 -0.00002 0.00015 -0.00035 -0.00104 0.00007 -0.00063 -0.00001 0.00010 -0.00047 -0.00036 -0.00005 -0.00004 0.00016 0.00018 0.00002 0.00007 -0.00020 -0.00015 -0.00034 0.00010 0.00036 0.00080 0.00026 0.00027 -0.00044 -0.00043 -0.00001 -0.00003 -0.00017 -0.00019 -0.00002 0.00008 -0.00013 -0.00003 -0.00003 -0.00008 -0.00004 -0.00009 0.00010 0.00016 0.00005 0.00012 -0.00005 0.00014 -0.00049 -0.00029 0.00015 0.00028 0.00018 0.00060 0.00072 0.00063 0.00003 -0.00007 0.00004 -0.00005 0.00021 0.00018 0.00020 0.00017 -0.00007 -0.00002 -0.00002 0.00003 0.00004 -0.00002 -0.00003 -0.00008 -0.00157 -0.00164 -0.00164 -0.00151 -0.00159 -0.00159 -0.00017 0.00011 -0.00037 -0.00009 0.00009 -0.00018 0.00013 -0.00015 2.77323 1.87392 2.38287 2.85857 2.66965 2.72845 2.89531 2.89627 2.66196 2.65415 2.82874 2.65744 2.67675 2.66913 2.69600 2.67542 2.67929 2.06870 2.67476 2.06881 2.66368 2.07222 2.66947 2.06497 2.67913 2.86395 2.68307 2.07049 2.66496 2.06565 2.07015 2.68435 2.07270 2.67878 2.07288 2.87011 2.66805 2.07221 2.08926 2.08452 2.09091 2.66925 2.06986 2.07070 2.08686 2.09300 2.08659 1.88687 1.97371 2.14810 2.15942 1.92895 1.94519 1.85900 1.76531 1.98385 1.98308 1.92810 2.24313 2.11184 1.90900 2.12409 2.25002 2.08458 2.12009 2.07842 2.20339 2.23116 1.84862 2.09282 2.08563 2.10468 2.05760 2.11129 2.11428 2.05574 2.09844 2.12901 2.10196 2.09281 2.08840 2.09759 2.07686 2.10873 2.05706 2.13039 2.09565 2.11233 2.08674 2.08411 2.10261 2.08300 2.09751 2.10476 2.09296 2.08547 2.11309 2.08622 2.08388 2.11789 2.08260 2.08270 2.05742 2.11142 2.11416 2.12435 2.07073 2.08810 1.92853 1.93620 1.95224 1.89288 1.86764 1.88381 2.08858 2.09099 2.10354 2.08902 2.09410 2.10006 1.94703 1.93719 1.94605 1.87147 1.88686 1.87174 -1.07592 0.87261 3.04449 2.05250 -0.00955 -2.14160 -1.02407 -3.08612 1.06502 -3.12741 0.00952 -0.05133 3.08560 1.95710 -1.19600 -1.11256 2.01753 -2.04439 1.08073 0.00584 3.13096 2.13843 -1.01964 -2.98384 0.17304 1.17098 -1.95532 -0.83548 2.32141 -0.00064 3.12903 -3.12720 0.00247 -3.12307 0.02362 0.00052 -3.13598 3.13149 -0.00534 0.00294 -3.13389 -0.00235 3.13848 3.12479 -0.01757 -3.12200 0.01361 0.00467 3.14029 3.12372 -0.01330 -0.00263 -3.13965 3.13269 0.00484 0.00274 -3.12512 3.14141 -0.01283 -0.01177 3.11718 -0.00354 3.14082 3.13294 -0.00589 -0.00070 3.14003 -3.14151 -0.00078 -0.00599 3.13609 3.14156 0.00045 0.00188 -3.13553 3.13882 0.00141 0.00633 -3.13811 3.13447 -0.00997 1.24965 -2.93354 -0.82910 -1.87791 0.22208 2.32653 0.00369 -3.13704 -3.14066 0.00179 0.01170 3.14048 -3.11714 0.01164 0.00507 -3.11624 -3.13701 0.02487 -0.00303 3.11824 3.13439 -0.02753 -0.53869 1.54726 -2.65029 2.62385 -1.57338 0.51226 -0.00641 3.13850 3.13807 -0.00022 -0.00271 3.13556 -3.13140 0.00688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000026 0.005957 0.001495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.393915e-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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 22 23 23 24 25 25 25 4 28 8 4 8 9 5 7 6 10 8 11 12 13 14 16 15 26 17 27 18 29 19 30 21 22 17 32 23 31 33 20 34 20 35 25 24 36 37 38 39 24 40 41 42 43 44 1.4677 0.9916 1.2609 1.5125 1.4127 1.4439 1.5321 1.5326 1.4088 1.4045 1.4969 1.4062 1.4165 1.4124 1.4267 1.4158 1.4178 1.0947 1.4154 1.0948 1.4096 1.0966 1.4126 1.0927 1.4177 1.5155 1.4198 1.0956 1.4102 1.0931 1.0955 1.4204 1.0968 1.4175 1.0969 1.5187 1.4119 1.0965 1.1056 1.1031 1.1064 1.4125 1.0953 1.0958 1.1043 1.1076 1.1042 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 4 4 8 1 1 1 3 3 5 4 4 6 5 5 8 4 4 12 2 2 3 3 3 14 5 5 15 6 6 17 7 7 18 7 7 19 9 9 21 10 10 17 9 9 23 11 11 15 12 12 20 13 13 20 18 18 19 14 14 24 14 14 14 37 37 38 16 16 24 21 21 23 20 20 20 42 42 43 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 28 8 9 9 3 5 7 5 7 7 6 10 10 8 11 11 12 13 13 3 6 6 14 16 16 15 26 26 17 27 27 18 29 29 19 30 30 21 22 22 17 32 32 23 31 31 15 33 33 20 34 34 20 35 35 19 25 25 24 36 36 37 38 39 38 39 39 24 40 40 23 41 41 42 43 44 43 44 44 108.1136 113.0858 123.0645 123.743 110.5042 111.4348 106.5074 101.1498 113.681 113.6399 110.4672 128.5285 120.9976 109.3731 121.7001 128.9228 119.4307 121.4767 119.0867 126.2507 127.8268 105.9217 119.9281 119.4746 120.5944 117.8923 120.9585 121.1486 117.7851 120.2222 121.9927 120.4337 119.9077 119.6578 120.1825 118.9974 120.8197 117.8574 122.0719 120.0663 121.0295 119.5722 119.398 120.4659 119.3525 120.1776 120.5949 119.9281 119.477 121.0652 119.5349 119.3999 121.3415 119.3249 119.3332 117.8896 120.9729 121.1271 121.7146 118.6499 119.6353 110.4851 110.9452 111.8633 108.4495 107.0112 107.9294 119.6683 119.8063 120.5214 119.6952 119.9828 120.3218 111.5631 110.9936 111.5063 107.2273 108.0993 107.2393 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 28 28 28 8 8 8 9 9 9 4 4 9 9 4 4 8 8 1 1 3 3 7 7 1 1 3 3 5 5 4 4 10 10 4 4 6 6 5 5 11 11 5 5 8 8 4 4 13 13 4 4 12 12 3 3 16 16 3 3 14 14 5 5 26 26 6 6 27 27 7 7 29 29 7 7 30 30 9 9 22 22 9 9 9 21 21 21 10 10 32 32 9 9 31 31 12 12 34 34 13 13 35 35 18 18 18 19 19 19 14 14 36 36 16 16 40 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 17 17 17 17 23 23 23 23 20 20 20 20 20 20 20 20 25 25 25 25 25 25 24 24 24 24 24 24 24 3 5 7 1 5 7 1 5 7 2 6 2 6 14 16 14 16 6 10 6 10 6 10 12 13 12 13 12 13 8 11 8 11 15 26 15 26 2 3 2 3 17 27 17 27 18 29 18 29 19 30 19 30 21 22 21 22 23 31 23 31 17 32 17 32 15 33 15 33 20 34 20 34 20 35 20 35 24 36 24 36 37 38 39 37 38 39 11 33 11 33 24 40 24 40 19 25 19 25 18 25 18 25 42 43 44 42 43 44 23 41 23 41 21 41 21 -61.5387 50.0915 174.5388 117.6302 -0.4933 -122.6827 -58.7407 -176.8642 60.9464 -179.2191 0.4741 -2.8768 176.8164 112.1373 -68.4822 -63.8471 115.5333 -117.1257 61.9261 0.3209 179.3727 122.5389 -58.4093 -170.9236 9.9649 67.1454 -111.9661 -47.8452 133.0434 -0.0638 179.275 -179.1985 0.1403 -178.9331 1.3495 0.0305 -179.6869 179.4409 -0.2458 0.164 -179.5227 -0.1341 179.8161 179.0641 -0.9856 -178.8747 0.7821 0.2581 179.9149 178.9749 -0.7658 -0.1395 -179.8802 179.5097 0.2718 0.1363 -179.1017 179.9746 -0.7504 -0.6491 178.6258 -0.2025 179.9569 179.5144 -0.3262 -0.0387 179.9061 -179.9881 -0.0432 -0.3416 179.6891 180.0008 0.0315 0.1023 -179.6619 179.8383 0.074 0.3659 -179.8088 179.6198 -0.5549 71.591 -168.0955 -47.5143 -107.6305 12.683 133.2642 0.2098 -179.7352 -179.9493 0.1056 0.6583 179.926 -178.6106 0.657 0.2944 -178.5461 -179.7363 1.4232 -0.1755 178.6631 179.5887 -1.5727 -30.7749 88.7457 -151.7561 150.4223 -90.057 29.4411 -0.3574 179.8166 179.8189 -0.0071 -0.1606 179.6648 -179.423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:25,22,24,17,15,23,21,11,10,16,18,19,12,13,20,14,7,6,5,9,8,4,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:44OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s4;s2s3s6;s3;s5;s6;s7;s7;s9;s10;s9;s11s15;s12;s13;s18s19;s14;s14;s16;s21s23;s20;s10;s11;s1;s12;s13;s16;s15;s17;s18;s19;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.474240 0.000000 2.386332 2.340623 0.000000 1.422957 3.607327 1.510191 0.000000 2.434714 3.557658 2.358424 1.533998 0.000000 3.392262 2.448324 2.326689 2.417113 1.414707 0.000000 2.355832 4.654270 2.539536 1.510190 2.557173 3.548054 0.000000 3.405179 1.208016 1.423934 2.448767 2.384556 1.499243 3.575969 0.000000 3.035576 2.945094 1.442693 2.589081 3.756967 3.728883 3.180633 2.535482 0.000000 3.175153 4.817962 3.720124 2.631694 1.381592 2.434015 3.257151 3.697585 5.082822 0.000000 4.618421 3.134217 3.680683 3.735215 2.438796 1.383451 4.771090 2.601439 5.041385 2.844920 0.000000 3.666325 4.852972 3.209780 2.519587 3.014634 3.756461 1.403251 3.888462 3.907442 3.569648 4.776215 0.000000 2.650663 5.816040 3.538070 2.528213 3.731377 4.833202 1.401511 4.774222 3.767664 4.235916 6.075326 2.427099 0.000000 3.698682 3.264712 2.480083 3.652994 4.695539 4.498687 4.467094 3.206925 1.416038 6.010139 5.701019 5.302904 4.899789 0.000000 4.458152 5.190702 4.684137 3.871349 2.392238 2.771059 4.558417 4.253826 6.114516 1.410488 2.438291 4.628358 5.616562 6.959939 0.000000 3.764039 3.971153 2.453279 3.215316 4.522847 4.667272 3.131870 3.581047 1.403918 5.758367 5.984233 3.631213 3.462830 2.449695 6.876368 0.000000 5.040442 4.516150 4.670363 4.294506 2.776995 2.392322 5.171304 3.837200 6.099102 2.441924 1.409453 5.133828 6.391371 6.833080 1.394105 6.971191 0.000000 4.767456 6.124672 4.489401 3.802959 4.352104 5.129570 2.423305 5.231867 4.943481 4.703870 6.074579 1.394188 2.798954 6.344738 5.721208 4.326354 6.321953 0.000000 4.040242 6.914684 4.731732 3.809927 4.876409 5.964097 2.423328 5.921554 4.836631 5.226923 7.141646 2.799234 1.395694 6.014926 6.545691 4.189292 7.379426 2.426384 0.000000 4.925556 7.055197 5.127998 4.316247 5.136697 6.096014 2.806080 6.120771 5.347183 5.432416 7.150636 2.428446 2.428044 6.663327 6.599758 4.578444 7.358598 1.405787 1.403868 0.000000 4.789314 4.448899 3.748330 4.841083 6.016170 5.866566 5.400177 4.529512 2.420519 7.319381 7.072027 6.205992 5.587138 1.402951 8.324553 2.796938 8.220757 7.060262 6.526378 7.210724 0.000000 3.909078 3.090442 2.931881 4.034342 4.704551 4.307508 5.208625 3.170487 2.541524 5.940981 5.304746 6.095298 5.768518 1.492162 6.699008 3.826495 6.434204 7.294034 7.025909 7.710697 2.505677 0.000000 4.838174 4.989485 3.734558 4.523981 5.882967 5.995798 4.374478 4.801801 2.423235 7.113969 7.299526 4.874728 4.397163 2.820437 8.252978 1.396017 8.332983 5.345129 4.917104 5.369702 2.420850 4.312190 0.000000 5.270640 5.187564 4.237700 5.196604 6.516783 6.500930 5.366408 5.186811 2.795187 7.797550 7.770586 6.034370 5.378566 2.436978 8.894170 2.419819 8.883904 6.642159 6.056207 6.657973 1.396720 3.796797 1.397306 0.000000 6.374557 8.438729 6.581520 5.809579 6.582961 7.526209 4.299429 7.552878 6.702387 6.776228 8.521196 3.795372 3.796286 7.995542 7.874111 5.780179 8.664554 2.513921 2.513704 1.493398 8.408516 9.119324 6.367493 7.691963 0.000000 3.174147 5.713227 4.272426 2.921286 2.157337 3.428170 3.202121 4.540377 5.505003 1.089497 3.934415 3.630707 3.870677 6.466967 2.180698 6.037780 3.430260 4.556840 4.749129 5.052834 7.697837 6.507412 7.341838 8.079914 6.324140 0.000000 5.468749 2.992192 4.206399 4.572862 3.431635 2.157955 5.628746 2.896044 5.431293 3.935464 1.090553 5.561837 6.959450 5.945912 3.430064 6.408006 2.183113 6.842551 8.020605 7.979317 7.271533 5.444933 7.650456 8.027327 9.332096 5.024961 0.000000 0.982574 4.243729 2.520379 2.006235 2.659454 3.328170 3.238837 3.289675 3.163562 3.434583 4.459789 4.470992 3.618965 3.487616 4.534183 4.172827 4.954558 5.656203 5.011410 5.887975 4.653125 3.334897 5.179593 5.379323 7.345360 3.605347 5.221139 0.000000 4.070140 4.280995 3.135020 2.722162 2.759291 3.161372 2.166207 3.403544 4.040988 3.364693 4.009540 1.091032 3.416472 5.404058 4.163752 3.963470 4.434539 2.156564 3.890263 3.416400 6.414073 6.051532 5.274254 6.365765 4.669078 3.713947 4.708075 4.715866 0.000000 2.259432 6.043357 3.703613 2.728808 4.019745 5.135503 2.161537 5.016215 3.791652 4.529578 6.408166 3.416107 1.094264 4.671627 5.939263 3.683217 6.734916 3.893180 2.166137 3.422272 5.301194 5.443592 4.464394 5.213449 4.678203 4.117435 7.293415 3.148190 4.316749 0.000000 3.882213 4.289940 2.672342 3.085518 4.313307 4.594425 2.560094 3.749087 2.168302 5.432107 5.874866 2.752387 2.968901 3.437920 6.557396 1.090482 6.742454 3.293522 3.479471 3.627379 3.887351 4.706932 2.157750 3.407316 4.813279 5.647922 6.377398 4.481267 3.168178 3.498167 0.000000 5.237534 6.276121 5.717252 4.779189 3.379426 3.861599 5.317749 5.343005 7.133212 2.162032 3.423624 5.345151 6.250387 7.986638 1.090568 7.848148 2.155400 6.288908 7.073134 7.098560 9.342649 7.711116 9.222502 9.893680 8.273283 2.500437 4.328450 5.342415 4.947688 6.563618 7.476152 0.000000 6.104671 5.265742 5.696091 5.383197 3.866945 3.380268 6.234829 4.747600 7.108566 3.426621 2.162059 6.109882 7.456873 7.788435 2.155935 7.994210 1.089994 7.238663 8.406231 8.319256 9.176726 7.298408 9.348237 9.876069 9.574764 4.327201 2.505680 5.969614 5.348196 7.810925 7.761937 2.480580 0.000000 5.749043 6.568076 5.228034 4.670755 5.010373 5.627129 3.408064 5.775329 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2.969591 5.930595 4.804765 6.265573 6.372961 2.166016 6.501943 4.271929 6.028035 7.540465 7.631953 8.173305 3.189637 1.105586 4.869514 4.432916 9.623819 6.642182 4.755295 3.923661 6.018176 6.201865 5.054808 7.541736 6.814333 8.206676 8.355438 3.362569 0.000000 4.619173 4.188638 4.024125 4.978416 5.688210 5.356527 6.150348 4.298958 3.474855 6.872301 6.304529 7.105253 6.597920 2.169904 7.631736 4.634100 7.388599 8.280424 7.853204 8.638174 2.639148 1.103062 4.864924 4.046621 10.049506 7.377365 6.401284 4.110416 7.106631 6.162831 5.598631 8.610158 8.228856 9.082326 8.376827 2.365515 1.791913 0.000000 3.050945 3.455999 2.792542 3.446214 4.018120 3.857665 4.789719 3.108155 2.836972 5.125592 4.868170 5.810224 5.355057 2.183946 5.915383 4.200427 5.810316 7.076725 6.711176 7.492365 3.353312 1.106435 4.905530 4.566388 8.972474 5.621408 5.183783 2.418556 5.808341 4.955014 4.935961 6.868881 6.709464 7.912453 7.321450 3.612194 1.778277 1.786721 0.000000 5.756902 5.867720 4.641872 5.339135 6.677962 6.829610 4.928920 5.673334 3.442973 7.876759 8.132541 5.172340 4.893139 3.952218 9.032642 2.173473 9.145862 5.370597 5.104286 5.353067 3.439145 5.467407 1.095308 2.183162 6.156548 8.046509 8.464357 6.336123 5.594946 5.125204 2.504169 9.984139 10.162748 5.916732 5.477740 4.344706 5.942659 5.939991 5.982435 0.000000 6.353641 6.189801 5.366771 6.320211 7.644211 7.609908 6.442130 6.263436 3.922954 8.942114 8.877514 7.029125 6.412281 3.458356 10.047310 3.436483 10.021240 7.536628 6.968807 7.526500 2.177213 4.718401 2.181406 1.095759 8.467293 9.202286 9.070118 6.622189 7.351830 6.263406 4.343802 11.054792 11.012390 8.193572 7.239138 2.501659 5.300330 4.719532 5.482875 2.521947 0.000000 7.165897 8.630766 6.962173 6.400695 7.094827 7.874004 4.899251 7.818545 7.065924 7.367422 8.831770 4.116614 4.616235 8.394984 8.377881 6.080096 9.051204 2.727815 3.428781 2.181481 8.785720 9.564993 6.641253 8.020393 1.104299 7.034017 9.547545 8.112222 4.815767 5.567937 5.067815 8.821987 9.921503 2.525907 3.752396 9.857901 9.906371 10.447028 9.439835 6.185432 8.621992 0.000000 6.925268 9.179124 7.288795 6.381774 6.967876 7.987529 4.874410 8.188800 7.583341 6.941768 8.901511 4.346304 4.357619 8.889354 7.967253 6.817079 8.878953 3.082473 3.091572 2.176824 9.415664 9.904257 7.515070 8.814107 1.107562 6.372513 9.759105 7.880648 5.173766 5.196331 5.870935 8.233683 9.735405 3.188076 3.204683 10.460637 10.323998 10.781238 9.585034 7.218232 9.483577 1.780627 0.000000 6.818631 9.101146 7.109536 6.407563 7.335805 8.300154 4.897966 8.195890 7.060729 7.597135 9.401783 4.615036 4.116201 8.257827 8.782287 6.086738 9.607867 3.433599 2.722616 2.180674 8.536935 9.435834 6.489399 7.754402 1.104169 7.090236 10.206293 7.807887 5.563458 4.824051 5.248480 9.210031 10.559249 3.760250 2.515206 9.548173 9.963495 10.208254 9.245184 6.034158 8.278652 1.787812 1.780660 0.000000 0.2429312 0.2397633 0.1402629 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= 279 279 279 279 279 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 15706 LenP2D= 49583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.40D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 279 279 279 279 279 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1053.10704831028 -1053.07153877623 0.035509534054 -1053.36554492942 -0.294006153195 -1053.46507596825 -0.099531038831 -1053.56219970359 -0.097123735340 -1053.56671945556 -0.004519751963 -1053.56757682619 -0.000857370631 -1053.56775246887 -0.000175642685 -1053.56776735885 -0.000014889978 -1053.56764741831 0.000119940536 -1053.56765809633 -0.000010678019 -1053.56765426183 0.000003834503 -1053.56765870960 -0.000004447769 -1053.56765884857 -0.000000138973 -1053.56765885366 -0.000000005090 -1053.56765885380 -0.000000000136 -1053.56765885382 -0.000000000018 -1053.56765885387 -0.000000000054 -1053.56765885 18 1.049298245427e+03 -6.726063089163e+03 2.486580501327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.11924796e-01 -9.71221607e-01 5.43719663e-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 38 39 40 41 42 43 44 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008103861 -0.008534200 0.027027277 -0.016820476 0.061629294 -0.042679964 0.003605488 0.000143068 -0.004822474 0.005857723 0.014262915 -0.008411768 -0.016340815 0.010490751 -0.012201318 -0.013943981 -0.008310078 0.006299823 0.002644869 0.001836062 0.002098564 0.013507985 -0.060075704 0.040707072 0.011412839 -0.002010708 -0.001458777 0.005707247 -0.008901098 0.006344108 0.009346891 0.008479714 -0.005897045 0.004972847 0.005795505 -0.003129853 -0.002192605 0.004399783 0.011693335 0.001912952 0.001545723 0.000973102 0.004775812 -0.011118341 0.008377413 0.002656539 -0.006550276 -0.002871926 0.006326330 0.011141772 -0.008433783 0.000705419 -0.000336150 -0.003533880 -0.001404264 -0.001201973 0.000936070 -0.003773425 -0.005840578 -0.002525521 -0.003159702 0.003647555 0.001132887 0.006811852 0.011382489 -0.001638355 -0.005400979 -0.007770807 -0.003699215 -0.011000616 0.001126106 0.000300238 -0.003462185 -0.011737550 -0.003639591 -0.000342758 -0.003094009 0.001760746 -0.000560779 0.002558842 -0.001746115 0.003131841 0.005958219 -0.001293234 0.002210525 0.002158012 -0.001844076 0.001411400 0.000719150 -0.001408591 0.000944408 0.000018225 -0.000962868 0.003213323 -0.001259765 0.000814047 0.003748891 0.000719794 -0.000821123 0.000713990 -0.002496688 -0.004884850 -0.003303027 -0.003586413 0.002455228 -0.000998057 0.004109224 0.002169808 0.001083936 -0.000642983 0.001465114 -0.004496225 0.000899331 0.002320214 0.006005126 -0.002043032 0.003639669 -0.002757654 -0.003513025 -0.002162738 -0.005177762 0.000415920 0.000044817 0.000784640 0.000335418 -0.004170434 0.002655181 -0.004124509 0.000779021 -0.002908880 -0.000624985 0.002898945 0.061629294 0.010904747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.57919114412 -1053.57920926357 -0.000018119458 -1053.57920831359 0.000000949985 -1053.57920946857 -0.000001154986 -1053.57920953564 -0.000000067065 -1053.57920954557 -0.000000009934 -1053.57920954672 -0.000000001144 -1053.57920954687 -0.000000000151 -1053.57920954685 0.000000000015 -1053.57920955 9 1.048219301725e+03 -6.685878742517e+03 2.467120465150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781231 -18.739705 -14.037080 -10.018437 -10.003647 -9.941336 -9.930394 -9.926671 -9.925897 -9.924813 -9.924247 -9.923928 -9.920137 -9.919175 -9.915864 -9.909223 -9.906954 -9.905004 -9.903962 -9.902602 -9.901036 -9.900721 -9.899954 -9.895683 -9.886824 -0.965897 -0.945954 -0.866397 -0.801261 -0.783808 -0.771385 -0.723423 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0.270009 0.274194 0.278607 0.290208 0.296807 0.300015 0.308280 0.316960 0.322186 0.326255 0.327820 0.334145 0.337371 0.342830 0.344644 0.348595 0.351430 0.359416 0.361574 0.366915 0.368563 0.375905 0.377311 0.381282 0.383272 0.386460 0.395169 0.398025 0.402765 0.408270 0.411429 0.422017 0.422955 0.426616 0.434434 0.435828 0.442504 0.444887 0.451366 0.457459 0.462469 0.470012 0.480717 0.484173 0.495598 0.508477 0.510667 0.522516 0.530923 0.535612 0.540856 0.546543 0.557945 0.578274 0.581914 0.591885 0.600299 0.609905 0.613299 0.626124 0.631442 0.635284 0.644146 0.652025 0.658719 0.670927 0.684734 0.694091 0.710655 0.717180 0.733174 0.749488 0.761129 0.774055 0.784279 0.789564 0.801422 0.815630 0.836121 0.854564 0.871124 0.884993 0.887494 0.901636 0.920400 0.923559 0.931458 0.951125 0.954778 0.960941 0.965532 0.979392 0.988159 1.004609 1.013090 1.038961 1.044132 1.047019 1.060159 1.065511 1.082830 1.094291 1.114204 1.124917 1.132557 1.148177 1.155302 1.176766 1.188106 1.198771 1.208658 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13236 0.85936 0.94662 0.92217 1.30232 1.12625 1.00700 0.50447 0.33030 0.28772 1.13252 0.85916 0.97378 0.86035 1.30073 1.03790 1.03750 0.41662 0.28107 0.32804 1.15922 0.83091 0.81005 0.79453 0.95684 1.01921 1.09366 0.12567 0.22800 0.33950 1.17451 0.81356 0.73743 0.63559 0.87923 0.87767 0.72513 0.05057 0.16808 0.04363 1.17433 0.81369 0.75118 0.41599 0.90396 0.87313 0.83273 -0.10962 -0.06690 0.09701 1.17431 0.81376 0.74989 0.48647 0.91926 0.87262 0.83348 -0.02185 -0.01618 0.08791 1.17435 0.81389 0.75035 0.41790 0.82872 0.86382 0.90919 0.12525 -0.13631 -0.19934 1.17451 0.81382 0.78764 0.24282 0.89217 0.82106 0.78263 0.20391 0.11006 0.14567 1.17435 0.81392 0.75775 0.35895 0.79736 0.92163 0.85908 -0.10167 -0.05110 0.10773 1.17437 0.81399 0.75222 0.55459 0.91226 0.88315 0.82336 0.03202 0.21688 0.22735 1.17438 0.81400 0.75321 0.57060 0.91187 0.88161 0.81814 0.05180 0.19292 0.20638 1.17436 0.81397 0.74896 0.56627 0.80865 0.90755 0.90332 0.22052 0.11795 0.13369 1.17438 0.81399 0.75236 0.56895 0.78584 0.89701 0.93218 0.18619 0.05292 0.22985 1.17443 0.81385 0.75946 0.40310 0.91711 0.86706 0.78523 -0.10358 -0.05855 0.11083 1.17443 0.81413 0.75781 0.52713 0.93233 0.85823 0.80528 0.09975 0.09186 0.15560 1.17439 0.81398 0.75784 0.53249 0.92382 0.89627 0.79563 0.01246 0.18463 0.22791 1.17442 0.81414 0.75613 0.53807 0.93705 0.85499 0.80766 0.11388 0.07646 0.15418 1.17439 0.81404 0.75018 0.55945 0.80403 0.89603 0.91325 0.20080 0.09201 0.18819 1.17439 0.81403 0.74955 0.56278 0.81169 0.90241 0.89848 0.24309 0.14171 0.08245 1.17444 0.81404 0.75873 0.40033 0.79022 0.88032 0.89487 0.09573 -0.07297 -0.16955 1.17439 0.81405 0.75296 0.54794 0.91139 0.89307 0.80802 0.06437 0.19517 0.23827 1.17418 0.81425 0.72139 0.74233 0.91733 0.89759 0.92076 0.22272 0.20256 0.21563 1.17440 0.81414 0.75331 0.53718 0.91945 0.88721 0.80377 0.04412 0.11151 0.20760 1.17442 0.81415 0.75583 0.53486 0.93830 0.87391 0.79108 0.13931 0.03983 0.17638 1.17419 0.81432 0.72357 0.73019 0.92218 0.88097 0.92828 0.23078 0.16137 0.24097 0.51288 0.22256 0.51120 0.21729 0.48501 0.15947 0.51514 0.23545 0.51157 0.20390 0.51416 0.22086 0.51499 0.25218 0.51487 0.25046 0.51595 0.25138 0.51606 0.25389 0.51656 0.25341 0.50355 0.21155 0.51194 0.26326 0.51088 0.28815 0.51593 0.25501 0.51610 0.25778 0.50993 0.26436 0.50658 0.25660 0.50992 0.26375 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 39 40 41 42 43 44 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.418581 -0.227661 -0.357593 -0.105409 0.314502 0.100328 0.452183 0.025707 0.362001 -0.390198 -0.374901 -0.395238 -0.393664 0.331064 -0.216570 -0.319407 -0.226974 -0.392371 -0.380593 0.433838 -0.399624 -0.828738 -0.252686 -0.238073 -0.806812 0.264566 0.271509 0.355525 0.249405 0.284530 0.264985 0.232830 0.234670 0.232666 0.230047 0.230032 0.284898 0.224795 0.200970 0.229061 0.226120 0.225714 0.236817 0.226333 0.00000 6.17382862e-01 -1.06354101e+00 6.21457758e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5692 -2.7033 1.5796 3.5022 -125.2472 -137.9350 -146.0454 3.0776 -0.3692 12.0477 11.1620 -1.5259 -9.6362 3.0776 -0.3692 12.0477 47.3610 -48.8553 -19.4065 -21.5496 28.5914 -9.7041 10.6885 -7.8343 15.1951 -16.2301 -4285.7516 -4781.4819 -916.1293 -24.9948 38.4123 30.9609 -18.2761 32.4436 -96.8025 -1586.2377 -1016.2596 -971.4881 -81.8587 -57.2388 13.1292 0 -1053.5792095 4.393E-9 4.232E-5 8.2986948,-1.1344363,-7.1642585,2.2881417,-0.2745203,8.9571533 C01 [X(C22H19N1O2)] 0.6173829 -1.063541 0.6214578 @ -0.000002486 -0.000064470 -0.000117560 -0.000083182 0.000149994 -0.000103551 -0.000059877 0.000006876 -0.000041698 0.000032078 0.000072204 0.000229522 -0.000026860 0.000065944 -0.000073409 -0.000032690 -0.000101427 0.000021967 -0.000007900 -0.000038968 -0.000058000 0.000070344 -0.000095191 0.000180830 0.000046004 -0.000026630 0.000000064 0.000004844 -0.000021675 0.000035998 0.000019590 0.000028303 -0.000019892 -0.000009381 -0.000014282 -0.000009414 0.000005049 -0.000006340 0.000009212 -0.000035519 -0.000073188 0.000010696 0.000004312 -0.000005078 0.000001732 -0.000045449 0.000042437 -0.000012952 -0.000000658 0.000007962 -0.000002318 0.000027254 0.000039185 0.000032645 0.000011538 0.000026602 -0.000031185 -0.000019854 -0.000021915 0.000013725 0.000009608 -0.000011059 -0.000010296 0.000057669 0.000049979 -0.000033848 -0.000006341 0.000001152 -0.000007358 -0.000006284 -0.000006313 0.000001688 -0.000024455 -0.000055662 -0.000020664 0.000012967 -0.000000692 -0.000005580 0.000009953 -0.000005429 0.000005061 0.000015131 0.000036888 0.000008546 0.000005386 -0.000003726 -0.000003144 0.000000841 0.000002757 -0.000001886 0.000007700 0.000004970 0.000002574 -0.000008316 -0.000009187 0.000008968 -0.000005409 0.000012766 -0.000003581 0.000003609 0.000000559 -0.000012245 -0.000006122 -0.000007942 0.000001562 0.000002470 0.000008534 0.000004164 0.000012793 -0.000004636 0.000003904 -0.000007051 -0.000009597 0.000002033 -0.000001820 -0.000009036 -0.000000899 0.000002909 -0.000004091 0.000001354 0.000002239 0.000002164 0.000000116 0.000002090 0.000014650 -0.000001427 0.000006731 0.000012707 -0.000015546 0.000016544 0.000009902 0.000010092 310.2408999999998 AuxInfo=1/0/N:25,22,24,17,15,23,21,11,10,16,18,19,12,13,20,14,7,6,5,9,8,4,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:44OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s4;s2s3s6;s3;s5;s6;s7;s7;s9;s10;s9;s11s15;s12;s13;s18s19;s14;s14;s16;s21s23;s20;s10;s11;s1;s12;s13;s16;s15;s17;s18;s19;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000285534 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:25,22,24,17,15,23,21,11,10,16,18,19,12,13,20,14,7,6,5,9,8,4,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:44OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s4;s2s3s6;s3;s5;s6;s7;s7;s9;s10;s9;s11s15;s12;s13;s18s19;s14;s14;s16;s21s23;s20;s10;s11;s1;s12;s13;s16;s15;s17;s18;s19;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-644.inp" -scrdir="/scratch/" chk=000285534-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285534 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000287 0.000065 0.140233 0.026163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.941681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2116.9597441060 288 676 288 87 87 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 44 44 44 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 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:25,22,24,17,15,23,21,11,10,16,18,19,12,13,20,14,7,6,5,9,8,4,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:44OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s4;s2s3s6;s3;s5;s6;s7;s7;s9;s10;s9;s11s15;s12;s13;s18s19;s14;s14;s16;s21s23;s20;s10;s11;s1;s12;s13;s16;s15;s17;s18;s19;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.571670 0.000000 2.448900 2.385830 0.000000 1.467706 3.656423 1.512534 0.000000 2.478933 3.591490 2.351894 1.532124 0.000000 3.436831 2.478999 2.323030 2.416905 1.408752 0.000000 2.404397 4.712895 2.549219 1.532551 2.564994 3.559770 0.000000 3.448932 1.260900 1.412698 2.441139 2.371530 1.496857 3.580735 0.000000 3.090081 2.966560 1.443909 2.599172 3.754821 3.722545 3.207294 2.519264 0.000000 3.213110 4.870125 3.735942 2.645888 1.404476 2.448481 3.269809 3.708458 5.103783 0.000000 4.677759 3.155159 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3.694707 3.633274 4.397595 4.397101 4.852710 5.711748 5.103904 5.987297 4.843062 3.372210 5.436663 5.624809 7.472268 3.471099 5.177274 0.000000 4.137223 4.263729 3.087530 2.743336 2.792210 3.171676 2.181204 3.364176 3.989829 3.439330 4.054495 1.096557 3.434391 5.364099 4.251079 3.921633 4.512412 2.172325 3.907783 3.452137 6.379929 6.031451 5.247230 6.345308 4.729516 3.790033 4.734954 4.728765 0.000000 2.293876 6.165395 3.781833 2.764822 4.027752 5.163808 2.164576 5.069622 3.917901 4.507551 6.448711 3.425265 1.092727 4.768107 5.925160 3.894122 6.756730 3.909848 2.184304 3.458538 5.442871 5.472098 4.707389 5.425863 4.740655 4.064812 7.337346 3.241899 4.332748 0.000000 4.031745 4.259364 2.679391 3.174845 4.361272 4.600905 2.682977 3.716868 2.171715 5.513118 5.893081 2.773438 3.174849 3.453306 6.627087 1.093089 6.788642 3.325798 3.666787 3.756601 3.902817 4.743852 2.175621 3.433282 4.958387 5.746558 6.360290 4.692128 3.119949 3.731809 0.000000 5.281854 6.327837 5.745608 4.808368 3.414037 3.889187 5.348448 5.367888 7.165159 2.178018 3.448643 5.421790 6.260356 7.993132 1.095648 7.922827 2.177951 6.381008 7.104259 7.179261 9.371504 7.676539 9.311713 9.965538 8.373889 2.524795 4.366868 5.198496 5.052482 6.544218 7.562762 0.000000 6.164400 5.302003 5.727773 5.417944 3.902120 3.415016 6.278777 4.781141 7.136876 3.454991 2.179552 6.179837 7.495357 7.803071 2.178659 8.043666 1.095467 7.320575 8.457403 8.404552 9.202243 7.300210 9.407060 9.926690 9.678762 4.362777 2.542021 5.867620 5.435153 7.833499 7.809606 2.496674 0.000000 5.836947 6.565243 5.209252 4.717683 5.058728 5.651814 3.442355 5.757796 5.688903 5.372154 6.464046 2.171193 3.913912 7.112651 6.211201 5.035462 6.706265 1.096793 3.428079 2.179495 7.819728 8.074828 6.021723 7.365647 2.762434 5.310088 7.134322 6.651575 2.492839 5.006580 3.961648 6.748400 7.534220 0.000000 4.722502 7.945671 5.659425 4.739746 5.842498 6.979189 3.437391 6.906560 5.648841 6.119991 8.192898 3.908103 2.171716 6.685643 7.466735 5.021463 8.393214 3.428187 1.096886 2.176234 7.085643 7.678477 5.563466 6.597441 2.761645 5.516075 9.085222 5.701927 5.004640 2.509726 4.465144 7.935277 9.422941 4.339001 0.000000 5.530235 5.092926 4.648281 5.725442 6.819368 6.601715 6.427774 5.277767 3.428876 8.121587 7.742991 7.254493 6.640887 2.168651 9.075696 3.906441 8.913351 8.154227 7.617702 8.341481 1.096531 2.725208 3.434424 2.174108 9.567284 8.518555 7.850904 5.420126 7.407716 6.291721 4.999310 10.095456 9.837491 8.910868 8.017255 0.000000 4.426344 2.492874 3.091521 4.292267 4.674361 3.990216 5.568478 2.852954 2.969591 5.930595 4.804765 6.265573 6.372961 2.166015 6.501942 4.271929 6.028035 7.540465 7.631953 8.173305 3.189637 1.105586 4.869514 4.432916 9.623819 6.642182 4.755295 3.923660 6.018176 6.201865 5.054808 7.541736 6.814333 8.206676 8.355438 3.362569 0.000000 4.619173 4.188638 4.024125 4.978415 5.688210 5.356527 6.150347 4.298958 3.474855 6.872301 6.304529 7.105253 6.597919 2.169903 7.631736 4.634100 7.388599 8.280424 7.853204 8.638174 2.639147 1.103061 4.864923 4.046621 10.049506 7.377365 6.401283 4.110416 7.106631 6.162831 5.598630 8.610158 8.228856 9.082326 8.376827 2.365515 1.791912 0.000000 3.050945 3.455999 2.792542 3.446213 4.018120 3.857665 4.789718 3.108155 2.836972 5.125592 4.868170 5.810224 5.355056 2.183946 5.915383 4.200427 5.810316 7.076725 6.711175 7.492365 3.353312 1.106436 4.905531 4.566388 8.972474 5.621407 5.183782 2.418556 5.808341 4.955014 4.935961 6.868881 6.709463 7.912452 7.321450 3.612194 1.778277 1.786722 0.000000 5.756903 5.867720 4.641872 5.339135 6.677963 6.829610 4.928921 5.673334 3.442973 7.876759 8.132541 5.172340 4.893139 3.952218 9.032642 2.173473 9.145863 5.370597 5.104287 5.353067 3.439145 5.467408 1.095308 2.183163 6.156548 8.046509 8.464358 6.336124 5.594946 5.125204 2.504169 9.984139 10.162747 5.916732 5.477740 4.344706 5.942659 5.939991 5.982436 0.000000 6.353641 6.189801 5.366772 6.320211 7.644211 7.609908 6.442130 6.263436 3.922954 8.942114 8.877514 7.029125 6.412281 3.458356 10.047311 3.436484 10.021240 7.536629 6.968806 7.526500 2.177213 4.718401 2.181406 1.095759 8.467293 9.202286 9.070118 6.622189 7.351831 6.263406 4.343802 11.054792 11.012389 8.193571 7.239138 2.501659 5.300331 4.719533 5.482876 2.521947 0.000000 7.165897 8.630765 6.962172 6.400694 7.094827 7.874004 4.899251 7.818544 7.065924 7.367422 8.831770 4.116613 4.616235 8.394984 8.377881 6.080095 9.051203 2.727814 3.428781 2.181481 8.785720 9.564993 6.641254 8.020393 1.104299 7.034017 9.547544 8.112222 4.815766 5.567937 5.067815 8.821986 9.921503 2.525906 3.752396 9.857900 9.906371 10.447027 9.439834 6.185432 8.621992 0.000000 6.925268 9.179124 7.288795 6.381773 6.967877 7.987529 4.874410 8.188799 7.583341 6.941768 8.901511 4.346303 4.357619 8.889354 7.967253 6.817078 8.878953 3.082473 3.091572 2.176824 9.415664 9.904257 7.515070 8.814107 1.107561 6.372513 9.759105 7.880648 5.173765 5.196331 5.870934 8.233683 9.735404 3.188076 3.204683 10.460637 10.323998 10.781237 9.585033 7.218232 9.483576 1.780626 0.000000 6.818631 9.101146 7.109536 6.407563 7.335805 8.300153 4.897966 8.195890 7.060728 7.597135 9.401783 4.615035 4.116201 8.257827 8.782287 6.086738 9.607866 3.433599 2.722616 2.180673 8.536935 9.435835 6.489400 7.754402 1.104168 7.090236 10.206293 7.807887 5.563457 4.824051 5.248479 9.210031 10.559248 3.760250 2.515207 9.548173 9.963495 10.208254 9.245184 6.034158 8.278652 1.787812 1.780659 0.000000 C22H19NO2 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 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:25,22,24,17,15,23,21,11,10,16,18,19,12,13,20,14,7,6,5,9,8,4,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:44OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s4;s2s3s6;s3;s5;s6;s7;s7;s9;s10;s9;s11s15;s12;s13;s18s19;s14;s14;s16;s21s23;s20;s10;s11;s1;s12;s13;s16;s15;s17;s18;s19;s21;s22;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2429312 0.2397632 0.1402628 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= 17766 NPrTT= 91533 LenC2= 15706 LenP2D= 49583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.40D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 279 279 279 279 279 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1053.13402570130 -1053.02299645013 0.111029251171 -1053.36785141210 -0.344854961974 -1053.40718204277 -0.039330630672 -1053.56906119919 -0.161879156420 -1053.57732082187 -0.008259622683 -1053.57888911970 -0.001568297831 -1053.57914812089 -0.000259001181 -1053.57916970036 -0.000021579475 -1053.57914635336 0.000023346999 -1053.57914621461 0.000000138753 -1053.57914684677 -0.000000632162 -1053.57914694591 -0.000000099144 -1053.57914701379 -0.000000067875 -1053.57914702159 -0.000000007798 -1053.57914702194 -0.000000000354 -1053.57914702187 0.000000000070 -1053.57914702196 -0.000000000086 -1053.57914702 18 1.048219726335e+03 -6.685879654037e+03 2.467121036575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048215. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 5.27D+02 8.83D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.61D+02 2.07D+00. 132 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 6.31D-01 6.16D-02. 132 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.57D-04 1.37D-03. 98 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 4.44D-08 1.87D-05. 16 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 5.99D-12 3.22D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.35D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 645 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.760 -17.706 285.540 -3.706 7.547 174.782 517.183 -32.431 494.365 -36.464 25.371 375.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6166S 2018-03-28T21:58:35.000+02:00 -18.78121 -18.73969 -14.03707 -10.01843 -10.00364 -9.94133 -9.93039 -9.92667 -9.92590 -9.92481 -9.92425 -9.92393 -9.92013 -9.91916 -9.91587 -9.90922 -9.90694 -9.90499 -9.90394 -9.90260 -9.90103 -9.90072 -9.89995 -9.89568 -9.88682 -0.96589 -0.94595 -0.86639 -0.80126 -0.78380 -0.77138 -0.72342 -0.71297 -0.69624 -0.69510 -0.67650 -0.66530 -0.65140 -0.61965 -0.60388 -0.59082 -0.56014 -0.54942 -0.54210 -0.53498 -0.52260 -0.50620 -0.49145 -0.46476 -0.46231 -0.45246 -0.42911 -0.42215 -0.42007 -0.40805 -0.40619 -0.39984 -0.39793 -0.38981 -0.37752 -0.37556 -0.37461 -0.37028 -0.36313 -0.36202 -0.35601 -0.34284 -0.34114 -0.34046 -0.33276 -0.32492 -0.32033 -0.31473 -0.30947 -0.30555 -0.30336 -0.29854 -0.29349 -0.26110 -0.24312 -0.24111 -0.23753 -0.22843 -0.22157 -0.21315 -0.20653 -0.20241 -0.08277 -0.06004 -0.04727 -0.04000 -0.03479 -0.02850 0.00669 0.03153 0.07539 0.08380 0.08982 0.09093 0.09751 0.09923 0.10427 0.11585 0.12063 0.12377 0.12937 0.13121 0.13681 0.13775 0.14148 0.14543 0.14751 0.15131 0.15637 0.16212 0.16776 0.17044 0.17078 0.17992 0.18247 0.18600 0.19110 0.19244 0.20203 0.20638 0.21722 0.22056 0.23143 0.23343 0.24096 0.24412 0.24780 0.25403 0.25798 0.26306 0.26649 0.27001 0.27419 0.27861 0.29019 0.29682 0.30004 0.30830 0.31702 0.32221 0.32628 0.32783 0.33416 0.33738 0.34287 0.34465 0.34862 0.35143 0.35942 0.36158 0.36693 0.36858 0.37592 0.37732 0.38128 0.38330 0.38647 0.39515 0.39804 0.40277 0.40832 0.41145 0.42202 0.42296 0.42663 0.43444 0.43587 0.44252 0.44487 0.45138 0.45747 0.46247 0.47001 0.48071 0.48416 0.49560 0.50850 0.51067 0.52253 0.53092 0.53563 0.54087 0.54655 0.55796 0.57833 0.58196 0.59189 0.60029 0.60993 0.61330 0.62613 0.63144 0.63528 0.64416 0.65205 0.65877 0.67096 0.68476 0.69410 0.71067 0.71721 0.73317 0.74951 0.76114 0.77409 0.78431 0.78957 0.80144 0.81565 0.83612 0.85455 0.87111 0.88498 0.88750 0.90164 0.92042 0.92356 0.93146 0.95113 0.95478 0.96095 0.96554 0.97939 0.98817 1.00458 1.01308 1.03897 1.04413 1.04705 1.06019 1.06550 1.08283 1.09429 1.11422 1.12485 1.13259 1.14817 1.15529 1.17677 1.18811 1.19877 1.20867 1.22160 1.25023 1.26199 1.27411 1.30332 1.30628 1.32094 1.37062 1.37694 1.45070 1.47336 1.48351 1.50028 1.59977 1.75078 1.81186 22.26945 22.34888 22.38606 22.50028 22.55492 22.56711 22.57029 22.57997 22.58617 22.59390 22.62131 22.64672 22.66216 22.66440 22.68130 22.68901 22.70159 22.71580 22.72365 22.78554 22.79248 22.79985 31.57652 41.55805 41.58441 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 39 40 41 42 43 44 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.418604 -0.227662 -0.357713 -0.105598 0.314845 0.100314 0.452255 0.025657 0.362391 -0.390266 -0.374938 -0.395372 -0.393356 0.330896 -0.216622 -0.319375 -0.227020 -0.392423 -0.380647 0.433841 -0.399606 -0.828652 -0.252687 -0.238074 -0.806786 0.264577 0.271534 0.355517 0.249395 0.284338 0.264899 0.232835 0.234684 0.232696 0.230059 0.230027 0.284893 0.224786 0.200966 0.229042 0.226111 0.225699 0.236807 0.226336 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.063087 -0.227662 -0.357713 -0.105598 0.314845 0.100314 0.452255 0.025657 0.362391 -0.125690 -0.103404 -0.145977 -0.109018 0.330896 0.016213 -0.054475 0.007664 -0.159727 -0.150588 0.433841 -0.169579 -0.118007 -0.023646 -0.011963 -0.117943 0.00000 -8.63314906e-01 -8.09498953e-01 7.05873007e-01 2.78759982e+02 -1.77058154e+01 2.85540157e+02 -3.70561389e+00 7.54657477e+00 1.74782002e+02 -5.4761 -0.0006 -0.0005 0.0003 3.6495 4.8223 20.8120 39.7023 40.8071 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6282 39.6852 40.7754 48.8488 58.4189 63.0940 71.4371 132.9880 141.1147 143.4770 163.6782 180.9549 198.4716 222.7839 242.9471 262.0625 282.0866 295.8445 320.9297 334.2756 340.0755 362.0427 385.0291 404.5419 411.4146 446.4443 453.9906 480.7442 509.6668 524.9363 532.6557 550.1976 579.9466 588.0850 611.1633 636.3434 664.4561 679.4984 684.7046 724.3784 729.4800 757.4509 766.5749 769.4923 785.1245 789.6004 813.8250 840.8763 854.4464 863.9255 870.1870 891.5536 904.6693 947.1696 965.7962 966.7010 979.4289 985.3428 986.9102 987.7468 998.5152 1000.2621 1007.7199 1014.6347 1022.1136 1045.1914 1047.3804 1047.7362 1093.4537 1102.5142 1127.3713 1131.1275 1155.5646 1169.5351 1173.9072 1187.2040 1197.4126 1208.9262 1223.9468 1235.4271 1277.8341 1283.0312 1301.6184 1315.5894 1338.2123 1371.5855 1375.6650 1395.8144 1397.5426 1404.4678 1405.9297 1435.9622 1452.3161 1459.3298 1463.1970 1472.3661 1472.9456 1478.2665 1485.9947 1508.2040 1584.7800 1586.2235 1609.5062 1612.5754 1619.2816 1624.0790 1639.1483 2975.5873 2975.9466 3054.6286 3056.9132 3085.9681 3086.9900 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