Gaussian 09 GINC-KIMIK2125 CBGUSER 000062249 EM64L-G09RevD.01 3-Jun-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 394.2960999999997 0 1 AuxInfo=1/0/N:23,24,12,13,18,16,29,28,19,15,27,11,10,26,17,21,22,14,20,25,9,8,7,4,5,6,3,2,1/E:(1,2)(3,4)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1,26.1/rA:48SOOO1O1O1NN2NC3C3CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s7;;s7;s7;s2s11;s10s14;s10;;s11s16;s11s17;s3s8s17;s8;s3s21;s12;s13;s2s4s17;s1;s21s26;s22;s26s28;s12;s12;s13;s13;s15;s16;s18;s19;s23;s23;s23;s24;s24;s24;s27;s28;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29551.inp" -scrdir="/scratch/" chk=000062249.chk nprocshared=8 mem=31GB #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 000062249 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 32 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 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 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 17 18 19 21 21 22 23 23 23 24 24 24 26 26 27 28 28 29 5 6 9 26 14 25 20 22 25 10 12 13 20 21 47 48 15 16 14 18 19 23 30 31 24 32 33 15 34 18 35 19 20 25 36 37 22 27 28 38 39 40 41 42 43 27 29 44 29 45 46 1.4554 1.4554 1.7081 1.7488 1.4077 1.3928 1.3685 1.3655 1.2269 1.4104 1.4494 1.4495 1.3215 1.374 1.0273 1.0274 1.393 1.3966 1.3902 1.3972 1.4538 1.5166 1.0958 1.098 1.5166 1.0956 1.098 1.3934 1.0838 1.3978 1.0843 1.3416 1.4304 1.4881 1.0873 1.0863 1.3871 1.4021 1.3894 1.0956 1.0934 1.0949 1.0957 1.0935 1.0949 1.4025 1.4003 1.0848 1.3992 1.0828 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 A85 A86 A87 5 5 5 6 6 9 14 20 10 10 12 20 1 1 47 7 7 15 14 14 18 7 7 7 23 23 30 7 7 7 24 24 32 2 2 11 10 10 14 10 10 18 19 19 20 11 11 16 11 11 17 3 3 8 8 8 22 3 3 21 12 12 12 38 38 39 13 13 13 41 41 42 2 2 4 1 1 27 21 21 26 22 22 29 26 26 28 1 1 1 1 1 1 2 3 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 9 26 9 26 26 25 22 12 13 13 21 47 48 48 15 16 16 18 19 19 23 30 31 30 31 31 24 32 33 32 33 33 11 15 15 14 34 34 18 35 35 20 25 25 16 36 36 17 37 37 8 17 17 22 27 27 21 28 28 38 39 40 39 40 40 41 42 43 42 43 43 4 17 17 27 29 29 26 44 44 29 45 45 28 46 46 119.8907 108.8938 108.2843 108.7907 108.4186 100.8939 122.097 104.004 120.4207 120.4133 119.1629 103.7284 117.6695 117.6595 113.8607 120.0332 119.9444 120.0224 118.8585 118.899 122.2423 110.1404 112.758 109.6918 111.9152 107.9064 104.1492 110.1426 112.7979 109.6431 111.9097 107.9289 104.1357 120.4871 117.7222 121.7907 119.0073 123.7525 117.24 120.2984 123.6017 116.0994 119.3012 121.0636 119.6347 120.0227 120.7831 119.1942 120.7606 117.1415 122.0961 114.8171 120.8076 124.3753 109.6639 131.4334 118.9027 107.7866 127.4751 124.7383 110.8242 113.0303 110.0148 107.361 107.729 107.6781 110.8719 112.9287 110.0259 107.3878 107.7462 107.6808 121.031 116.6896 122.2788 119.2944 119.4595 121.2461 118.0239 120.0367 121.9381 115.6447 122.3178 122.0374 121.4443 120.657 117.8971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 5 5 6 6 26 26 5 5 6 6 9 9 25 25 14 14 22 22 20 20 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 21 21 20 20 7 7 16 16 7 7 15 15 18 18 19 19 14 14 19 19 14 14 18 18 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 2 2 11 11 10 10 35 35 20 20 25 25 19 19 25 25 19 19 20 20 8 8 27 27 8 8 22 22 3 3 21 21 1 1 29 29 1 1 27 27 22 22 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 28 28 28 28 9 9 9 9 9 9 26 26 26 26 26 26 14 14 25 25 20 20 22 22 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 20 20 21 21 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 25 25 25 25 22 22 22 22 27 27 27 27 28 28 28 28 27 27 27 27 29 29 29 29 29 29 29 29 47 48 47 48 47 48 27 29 27 29 27 29 11 15 4 17 8 17 21 28 15 16 15 16 23 30 31 23 30 31 24 32 33 24 32 33 3 17 22 27 14 34 14 34 18 35 18 35 2 15 2 15 16 36 16 36 17 37 17 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 10 34 10 34 11 36 11 36 11 37 11 37 3 8 3 8 2 4 2 4 3 28 3 28 26 44 26 44 29 45 29 45 21 44 21 44 28 46 28 46 26 46 26 46 -4.9196 137.3114 -137.2057 5.0253 108.881 -108.8881 -155.7793 24.2645 -24.2336 155.8102 89.9603 -89.9958 0.243 -179.6783 179.1109 -0.61 0.0125 179.9846 -0.0063 179.9933 179.9507 0.0079 -0.6978 179.3594 -80.9044 44.8955 160.47 99.7361 -134.4641 -18.8896 -80.9008 44.9237 160.4745 98.4589 -135.7167 -20.1659 -0.013 -179.984 0.0083 -179.9918 -179.965 -0.1233 -0.0223 179.8195 179.9847 -0.2815 0.0419 179.7757 -179.9146 0.0036 0.2267 -179.8552 0.0159 -179.9224 179.8698 -0.0686 -0.2915 179.2237 179.8547 -0.6301 -58.7717 61.7976 -177.8029 174.9525 -64.4783 55.9212 60.9428 -178.4879 -58.0884 -58.5679 61.9997 -177.6576 175.1062 -64.3261 56.0166 61.1025 -178.3298 -57.9872 179.9199 0.0679 -0.0004 -179.8524 -0.0387 179.9006 -179.7918 0.1475 179.6439 0.1532 -0.0969 -179.5876 30.0375 -149.9932 -150.2179 29.7514 0.5389 -179.1782 -179.201 1.0819 -0.0011 179.9993 179.9989 -0.0007 -179.999 0.4055 0.0009 -179.5946 179.999 -0.1077 -0.0015 179.8918 -179.9544 -0.367 0.001 179.5883 179.952 0.4215 -0.0033 -179.5338 0.0034 179.5464 -179.8902 -0.3472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 288 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 48 48 48 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= 23436 NPrTT= 119981 LenC2= 16321 LenP2D= 49975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.24D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00387 0.00493 0.00549 0.00699 0.01041 0.01062 0.01174 0.01331 0.01707 0.01754 0.01797 0.01923 0.01990 0.02034 0.02058 0.02084 0.02087 0.02095 0.02099 0.02114 0.02122 0.02125 0.02131 0.02155 0.02164 0.02172 0.02177 0.02203 0.02224 0.02249 0.02487 0.02912 0.03540 0.04228 0.04353 0.05031 0.05515 0.05538 0.05622 0.05653 0.05715 0.05727 0.09726 0.09957 0.10245 0.10703 0.12871 0.13019 0.13123 0.15018 0.15551 0.15764 0.15915 0.15973 0.15994 0.15997 0.16000 0.16000 0.16001 0.16002 0.16006 0.16067 0.16113 0.16595 0.17464 0.19852 0.20676 0.21943 0.22420 0.22467 0.23138 0.23497 0.23632 0.23707 0.24394 0.24751 0.24929 0.24986 0.24994 0.25001 0.25042 0.25056 0.25456 0.25949 0.27034 0.28693 0.29214 0.30705 0.31393 0.32053 0.33048 0.33658 0.33905 0.34036 0.34170 0.34204 0.34255 0.34342 0.34361 0.34424 0.34617 0.34946 0.35115 0.35152 0.35320 0.35501 0.35630 0.35893 0.36119 0.37696 0.38493 0.38883 0.40103 0.41581 0.41765 0.42054 0.42242 0.42744 0.43185 0.43267 0.44465 0.44888 0.45464 0.45643 0.46157 0.46676 0.46745 0.47060 0.47347 0.48569 0.49818 0.52215 0.55641 0.57971 0.61259 0.91807 0.93428 RFO step: Lambda=-1.44393413D-07. 1 2 3 0.00124930 0.00000141 0.00000000 0.00000124 0.00000007 0.00000007 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 R48 R49 R50 R51 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 A80 A81 A82 A83 A84 A85 A86 A87 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 D118 D119 D120 D121 D122 3.07806 3.07748 3.48369 3.55220 2.63411 2.78635 2.77437 2.64963 2.33938 2.62373 2.79871 2.79997 2.50940 2.67148 1.95429 1.95365 2.70465 2.73577 2.70693 2.70034 2.68856 2.92135 2.08788 2.08935 2.92129 2.08790 2.08939 2.64284 2.06218 2.63121 2.06399 2.64789 2.74198 2.78425 2.07159 2.06908 2.69933 2.66353 2.64626 2.08770 2.08578 2.08896 2.08803 2.08526 2.08854 2.65227 2.66995 2.06590 2.67233 2.06422 2.06763 2.15071 1.82464 1.88940 1.89133 1.87981 1.79664 2.15065 1.80817 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1.98012 1.91253 1.87406 1.92930 1.91138 1.85120 1.97975 1.90900 1.87519 1.92835 1.91295 1.85364 2.09719 2.04563 2.14032 2.09412 2.13596 2.05295 2.11189 2.09722 2.07395 2.09733 2.10993 2.07593 2.12195 2.07373 2.08747 2.13700 2.07989 2.06629 1.97484 2.00474 2.30360 1.91522 2.27299 2.09497 1.88194 2.23605 2.16515 1.93609 1.94286 1.92535 1.88142 1.88542 1.89083 1.93705 1.94320 1.92367 1.88364 1.88578 1.88864 2.01593 2.00253 2.26472 2.05040 2.04197 2.19061 2.00869 2.13864 2.13553 2.02718 2.13511 2.12089 2.07967 2.08940 2.11384 0.33879 2.47870 -1.98332 0.15658 2.31201 -1.83126 -2.69859 0.42235 -0.33699 2.78395 1.65965 -1.50259 0.00437 3.13593 -3.13670 0.00388 0.00139 -3.14084 -0.00117 -3.13274 -3.05003 0.09415 0.08081 -3.05820 -1.52502 0.64047 2.64370 1.62679 -2.49090 -0.48768 -1.50864 0.65266 2.65755 1.62279 -2.49909 -0.49420 -0.00098 3.14138 0.00019 3.14152 -3.13388 0.02702 0.00521 -3.11708 3.13969 0.01534 0.00061 -3.12375 3.13435 0.00336 -0.00832 -3.13931 0.00265 3.13476 -3.13780 -0.00568 0.00385 -3.13725 -3.13891 0.00317 -1.03498 1.06003 -3.12347 3.09186 -1.09631 1.00337 1.05840 -3.12978 -1.03009 -1.04039 1.05830 -3.12886 3.09208 -1.09241 1.00362 1.05528 -3.12921 -1.03319 -3.13862 -0.01543 -0.00733 3.11586 -0.00458 -3.13662 3.12000 -0.01204 -3.13799 0.00311 0.00473 -3.13735 -0.01164 3.12917 3.12884 -0.01353 -0.00832 3.13209 3.13439 -0.00839 0.00068 3.13276 -3.14068 -0.00861 3.13842 -0.02970 -0.00346 3.11161 -3.14105 0.00205 0.01206 -3.12803 3.13107 0.01594 0.01208 -3.10304 -3.12776 -0.01114 -0.00868 3.10795 -0.00365 -3.11992 3.13645 0.02018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000018 0.005183 0.001250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.400125e-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 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 17 18 19 21 21 22 23 23 23 24 24 24 26 26 27 28 28 29 5 6 9 26 14 25 20 22 25 10 12 13 20 21 47 48 15 16 14 18 19 23 30 31 24 32 33 15 34 18 35 19 20 25 36 37 22 27 28 38 39 40 41 42 43 27 29 44 29 45 46 1.6288 1.6285 1.8435 1.8797 1.3939 1.4745 1.4681 1.4021 1.2379 1.3884 1.481 1.4817 1.3279 1.4137 1.0342 1.0338 1.4312 1.4477 1.4324 1.429 1.4227 1.5459 1.1049 1.1056 1.5459 1.1049 1.1057 1.3985 1.0913 1.3924 1.0922 1.4012 1.451 1.4734 1.0962 1.0949 1.4284 1.4095 1.4003 1.1048 1.1037 1.1054 1.1049 1.1035 1.1052 1.4035 1.4129 1.0932 1.4141 1.0923 1.0941 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 A80 A81 A82 A83 A84 A85 A86 A87 5 5 5 6 6 9 14 20 10 10 12 20 1 1 47 7 7 15 14 14 18 7 7 7 23 23 30 7 7 7 24 24 32 2 2 11 10 10 14 10 10 18 19 19 20 11 11 16 11 11 17 3 3 8 8 8 22 3 3 21 12 12 12 38 38 39 13 13 13 41 41 42 2 2 4 1 1 27 21 21 26 22 22 29 26 26 28 1 1 1 1 1 1 2 3 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 9 26 9 26 26 25 22 12 13 13 21 47 48 48 15 16 16 18 19 19 23 30 31 30 31 31 24 32 33 32 33 33 11 15 15 14 34 34 18 35 35 20 25 25 16 36 36 17 37 37 8 17 17 22 27 27 21 28 28 38 39 40 39 40 40 41 42 43 42 43 43 4 17 17 27 29 29 26 44 44 29 45 45 28 46 46 123.2268 104.5439 108.2548 108.3654 107.705 102.9398 123.2234 103.6004 122.1112 121.6171 116.2691 105.6854 107.1661 108.7115 113.1014 121.1379 120.9781 117.8839 116.9159 118.5499 124.5341 113.4577 109.5808 107.3757 110.5386 109.5145 106.0617 113.4363 109.3809 107.441 110.4859 109.5998 106.2008 120.1578 117.204 122.6356 119.9816 122.3839 117.6258 121.0033 120.1637 118.8259 120.1741 120.8869 118.939 121.5783 118.8178 119.6017 122.4405 119.1629 118.3966 113.1556 114.8633 131.9811 109.7346 130.2354 120.0299 107.824 128.1183 124.0552 110.9292 111.3156 110.3167 107.7977 108.0276 108.3362 110.9798 111.3388 110.2192 107.9252 108.0497 108.2106 115.5131 114.739 129.7478 117.48 116.9975 125.5107 115.0919 122.5342 122.3561 116.1476 122.3327 121.5197 119.159 119.7108 121.1144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 5 5 6 6 26 26 5 5 6 6 9 9 25 25 14 14 22 22 20 20 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 21 21 20 20 7 7 16 16 7 7 15 15 18 18 19 19 14 14 19 19 14 14 18 18 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 2 2 11 11 10 10 35 35 20 20 25 25 19 19 25 25 19 19 20 20 8 8 27 27 8 8 22 22 3 3 21 21 1 1 29 29 1 1 27 27 22 22 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 28 28 28 9 9 9 9 9 9 26 26 26 26 26 26 14 14 25 25 20 20 22 22 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 20 20 21 21 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 25 25 25 25 22 22 22 22 27 27 27 27 28 28 28 28 27 27 27 27 29 29 29 29 29 29 29 47 48 47 48 47 48 27 29 27 29 27 29 11 15 4 17 8 17 21 28 15 16 15 16 23 30 31 23 30 31 24 32 33 24 32 33 3 17 22 27 14 34 14 34 18 35 18 35 2 15 2 15 16 36 16 36 17 37 17 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 10 34 10 34 11 36 11 36 11 37 11 37 3 8 3 8 2 4 2 4 3 28 3 28 26 44 26 44 29 45 29 45 21 44 21 44 28 46 28 46 26 46 26 19.2359 141.7969 -113.8116 8.7494 132.2934 -105.1457 -154.6518 24.1661 -19.3371 159.4807 95.0378 -86.1443 0.2513 179.6821 -179.7357 0.2085 0.0687 -179.9555 -0.0571 -179.4897 -174.8076 5.3191 4.5926 -175.2807 -87.3078 36.7669 151.5385 93.2619 -142.6634 -27.8919 -86.3618 37.4767 152.3451 93.0716 -143.0899 -28.2216 -0.0493 179.9803 0.0106 179.9926 -179.5799 1.5187 0.2971 -178.6042 179.9104 0.8892 0.0332 -178.9881 179.5911 0.1922 -0.4679 -179.8667 0.1493 179.6117 -179.7879 -0.3255 0.2157 -179.759 -179.8481 0.1772 -59.3486 60.6849 -179.0128 177.0988 -62.8676 57.4347 60.5964 -179.3701 -59.0678 -59.6366 60.608 -179.2974 177.1296 -62.6258 57.4688 60.4377 -179.3177 -59.223 -179.8334 -0.8806 -0.4179 178.5349 -0.2591 -179.7173 178.775 -0.6833 -179.7999 0.175 0.2622 -179.7629 -0.6601 179.31 179.279 -0.751 -0.4594 179.4752 179.602 -0.4634 0.0324 179.4936 -179.9518 -0.4906 179.8116 -1.6915 -0.208 178.2889 -179.9574 0.1183 0.6946 -179.2297 179.4102 0.9104 0.7042 -177.7957 -179.215 -0.6421 -0.5034 178.0695 -0.2113 -178.7635 179.7136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 394.2960999999997 AuxInfo=1/0/N:23,24,12,13,18,16,29,28,19,15,27,11,10,26,17,21,22,14,20,25,9,8,7,4,5,6,3,2,1/E:(1,2)(3,4)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1,26.1/rA:48SOOO1O1O1NN2NC3C3CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s7;;s7;s7;s2s11;s10s14;s10;;s11s16;s11s17;s3s8s17;s8;s3s21;s12;s13;s2s4s17;s1;s21s26;s22;s26s28;s12;s12;s13;s13;s15;s16;s18;s19;s23;s23;s23;s24;s24;s24;s27;s28;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.573103 0.000000 5.828832 4.849602 0.000000 7.718935 2.281905 4.134355 0.000000 1.455389 10.551600 6.473968 8.750240 0.000000 1.455351 9.522100 6.399895 7.477220 2.519385 0.000000 13.944077 4.825683 8.477307 7.107370 14.828278 14.107513 0.000000 5.252396 4.343747 2.266533 2.794264 6.293766 5.343043 8.770209 0.000000 1.708060 10.104263 6.375262 8.405159 2.577899 2.576228 14.277352 5.794362 0.000000 12.558133 3.673121 7.071210 5.932092 13.430251 12.757622 1.410384 7.415420 12.896435 0.000000 9.829201 2.428933 4.287077 4.079886 10.665284 10.130517 4.211877 4.826178 10.180013 2.801505 0.000000 14.919138 6.128389 9.321000 8.401241 15.753767 15.182687 1.449371 9.843411 15.187094 2.481929 5.097932 0.000000 14.517853 5.047937 9.267501 7.257244 15.458450 14.543542 1.449474 9.274400 14.909566 2.481926 5.104479 2.499818 0.000000 10.315594 1.407666 5.082580 3.567273 11.232670 10.428759 3.694623 5.106008 10.747388 2.400954 1.390166 4.882772 4.235126 0.000000 11.695555 2.397478 6.452149 4.679281 12.622049 11.772925 2.428254 6.467889 12.111900 1.393036 2.432082 3.755684 2.841753 1.393387 0.000000 12.173467 4.174876 6.528210 6.262633 12.970829 12.527996 2.430273 7.234751 12.438510 1.396629 2.420813 2.841684 3.758382 2.767522 2.416194 0.000000 7.532606 2.452805 2.433902 2.381129 8.425710 7.741956 6.427788 2.434570 8.018323 5.049519 2.430753 7.463513 7.047092 2.812546 4.205578 4.851510 0.000000 10.850184 3.695737 5.181508 5.476247 11.619605 11.268106 3.711193 6.045004 11.110874 2.423714 1.397152 4.239337 4.905621 2.399889 2.798836 1.397842 3.711527 0.000000 8.417116 2.807566 2.853343 3.580622 9.229113 8.786631 5.665015 3.577035 8.781118 4.254664 1.453831 6.526290 6.513234 2.449412 3.745452 3.768643 1.341579 2.496593 0.000000 6.127075 3.761186 1.368460 2.858128 7.000602 6.417030 7.838833 1.321515 6.653700 6.449325 3.740431 8.829483 8.477364 4.242943 5.635951 6.137072 1.430427 4.889108 2.392552 0.000000 4.017715 5.639201 2.223892 4.078145 4.976914 4.334499 9.931924 1.373978 4.640100 8.548399 5.842681 10.930852 10.520034 6.303608 7.688567 8.223866 3.514975 6.943897 4.464326 2.120386 0.000000 4.480260 5.894311 1.365515 4.732279 5.117770 5.138658 9.781639 2.257059 5.086869 8.375049 5.588048 10.653227 10.522715 6.300077 7.687788 7.860882 3.525994 6.510503 4.143298 2.154461 1.387050 0.000000 15.260420 6.683663 9.513849 8.900278 15.981012 15.584446 2.431963 10.290786 15.636632 3.189369 5.511411 1.516593 3.377881 5.429132 4.424188 3.289235 7.858814 4.571848 6.873410 9.179232 11.294255 10.875610 0.000000 14.560899 5.219757 9.605818 7.314376 15.606906 14.515584 2.432069 9.331634 14.833336 3.189348 5.520860 3.366145 1.516582 4.577255 3.296293 4.423025 7.283183 5.450638 6.855044 8.683863 10.631053 10.785741 4.590421 0.000000 8.188395 1.392818 3.730109 1.226909 9.169234 8.142704 6.102294 2.982450 8.766749 4.849799 2.853098 7.331583 6.424155 2.450517 3.693443 5.071153 1.488093 4.249680 2.464649 2.523015 4.278160 4.632431 7.818723 6.569722 0.000000 1.748773 8.033508 4.081482 6.337925 2.602566 2.604712 12.287917 3.737286 2.665466 10.892630 8.139417 13.233372 12.914491 8.688559 10.078058 10.470332 5.882582 9.137656 6.713573 4.458384 2.404339 2.731584 13.538766 13.027105 6.661412 0.000000 2.724946 6.856172 3.542471 5.066472 3.853582 2.950017 11.266992 2.530522 3.451382 9.894473 7.216198 12.289984 11.803519 7.618398 8.990175 9.599082 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0.000000 16.139790 7.134038 10.332267 9.368370 16.860049 16.383660 2.807588 11.076767 16.890188 3.780215 6.312767 2.197835 3.216565 6.008985 4.884931 4.210348 8.601907 5.485670 7.665620 9.967545 12.110951 11.706642 1.104761 4.553291 8.428029 14.310323 13.484201 12.682635 13.996489 3.112568 2.535830 3.658839 2.644029 5.133943 3.856783 6.066289 8.125569 0.000000 14.910294 6.562881 9.022980 8.757070 15.531347 15.285038 2.823100 10.053217 15.657952 3.196902 5.205268 2.201950 3.898400 5.284440 4.462880 3.009243 7.575437 4.153495 6.472437 8.856538 10.957378 10.399720 1.103745 5.210367 7.684328 13.057330 12.347779 11.270728 12.621754 2.570697 3.106812 4.274220 3.799779 5.072037 2.441259 4.529848 6.755970 1.784424 0.000000 16.512450 7.950731 10.568426 10.214582 17.147225 16.921721 3.476155 11.621935 17.166933 4.315876 6.663816 2.190547 4.316701 6.668698 5.671390 4.265753 9.103500 5.540699 7.981084 10.413752 12.539421 11.960577 1.105429 5.378408 9.159386 14.646217 13.941546 12.811034 14.182316 2.522024 2.517087 5.005956 3.895380 6.138043 3.504390 5.868633 8.250894 1.788394 1.791061 0.000000 15.812674 6.197332 10.323843 8.282376 16.866274 15.950807 2.810606 10.532042 16.148754 3.770147 6.307131 3.215960 2.198582 5.468288 4.187964 4.888977 8.203883 6.015973 7.633973 9.621136 11.744850 11.636320 4.553020 1.104935 7.604252 14.060321 13.046161 12.796979 13.996658 3.655540 2.641121 3.112694 2.536939 3.864754 5.104326 6.909331 8.380301 4.622534 5.285747 5.125377 0.000000 14.275865 4.614792 9.009599 6.583029 15.398716 14.330970 2.822758 8.967620 14.619870 3.177233 5.195956 3.894932 2.202009 4.133587 2.981802 4.456589 6.762340 5.286950 6.408691 8.159661 10.234081 10.262060 5.209249 1.103470 6.003998 12.571250 11.490516 11.494046 12.620607 4.268959 3.795046 2.568534 3.107552 2.435892 5.038805 6.296939 7.280513 5.284643 5.642726 6.022209 1.785790 0.000000 15.767534 5.929907 10.557069 7.837005 16.900315 15.723630 3.475534 10.410935 16.191631 4.300202 6.657673 4.315901 2.189111 5.523428 4.239258 5.672475 8.238520 6.675617 7.917099 9.652276 11.723248 11.808030 5.380047 1.105207 7.367843 14.086083 12.958724 13.065560 14.181148 5.002796 3.893303 2.519804 2.517782 3.502417 6.108000 7.692282 8.810069 5.127697 6.024429 6.130687 1.788606 1.789241 0.000000 2.951403 7.301580 4.487126 5.353522 4.414396 2.625752 11.908362 2.914970 3.806060 10.582407 7.905299 13.051470 12.384567 8.189417 9.540190 10.362020 5.452571 9.133280 6.609510 4.137304 2.199808 3.466103 13.601913 12.607214 5.828667 2.192563 1.093225 4.011300 3.491438 12.875821 13.888923 11.799354 13.389999 9.856712 11.274020 9.207149 6.655171 13.948620 12.915436 14.512760 13.332668 11.707586 13.114728 0.000000 5.010529 7.783497 2.855762 7.172642 5.089206 6.224208 10.908320 4.510344 5.632624 9.540095 6.715873 11.568177 11.927579 7.813112 9.133516 8.650242 5.312264 7.260514 5.377579 4.207735 3.491429 2.188693 11.890233 12.420084 6.667753 3.440254 4.010895 1.092339 2.192743 11.082030 12.556506 11.656791 12.824032 9.939585 9.175040 6.718722 4.572755 12.533603 11.028917 12.526455 12.864803 11.675602 13.262033 5.103531 0.000000 2.900471 9.447805 4.681856 8.281927 2.622481 4.389944 13.122775 5.309574 3.593029 11.736626 8.855250 13.902918 14.018356 9.764029 11.143690 10.983453 7.001463 9.593042 7.446383 5.630072 3.917459 3.399214 14.262306 14.434321 8.125409 2.173873 3.471832 2.189988 1.094145 13.467990 14.870298 13.647772 14.956581 11.824505 11.593841 9.159007 6.828808 14.841909 13.409612 14.955255 14.953914 13.618182 15.193100 4.363655 2.550678 0.000000 2.365018 11.464395 7.438064 9.777979 2.657526 3.418132 15.675925 7.042400 1.034165 14.305724 11.476312 16.614059 16.377027 12.101584 13.483219 13.778023 9.284156 12.433541 10.081871 7.868599 5.793118 6.090783 17.195621 16.521151 10.030162 3.656760 4.634406 5.429983 4.130660 16.199358 17.477104 15.963009 17.404572 13.966782 14.515100 12.181176 9.717601 17.735317 16.455515 17.960737 17.073149 15.570255 17.158587 4.771188 6.081265 3.826898 0.000000 2.385383 10.538091 7.086194 8.680439 3.542451 2.753677 14.965328 6.202112 1.033827 13.623191 10.879044 16.004989 15.538446 11.323109 12.678640 13.255386 8.564434 11.966029 9.532364 7.201407 5.160903 5.818908 16.669795 15.592141 9.096297 3.462948 3.931525 5.555819 4.401053 15.657526 16.814948 15.081691 16.588745 13.050822 14.079003 11.861908 9.348287 17.149250 15.995392 17.495494 16.189585 14.610152 16.152637 3.747807 6.412113 4.524716 1.725479 0.000000 0.5946149 0.0421456 0.0400494 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= 297 297 297 297 297 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 119981 LenC2= 16031 LenP2D= 48952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.58D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 295 295 295 295 295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1709.15968940811 -1709.40134131027 -0.241651902159 -1709.56021790362 -0.158876593349 -1706.83066959360 2.729548310014 -1709.59837648257 -2.767706888968 -1709.77477100574 -0.176394523171 -1709.92694902172 -0.152178015981 -1709.96677362882 -0.039824607099 -1709.97159416123 -0.004820532413 -1709.97235752569 -0.000763364453 -1709.97238957187 -0.000032046180 -1709.97240648998 -0.000016918115 -1709.97238608364 0.000020406343 -1709.97238531958 0.000000764062 -1709.97238666171 -0.000001342132 -1709.97238673958 -0.000000077871 -1709.97238681421 -0.000000074633 -1709.97238681784 -0.000000003625 -1709.97238681816 -0.000000000320 -1709.97238681821 -0.000000000054 -1709.97238681824 -0.000000000025 -1709.97238682 21 1.705735139177e+03 -9.438907222014e+03 3.307283997496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622212282. IVT= 362038 IEndB= 362038 NGot= 4160749568 MDV= 2557673495 LenX= 2557673495 LenY= 2557560158 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= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40241595e+00 -2.70435176e+00 -1.72211303e+00 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 16 8 8 8 8 8 7 7 7 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 0.068207614 -0.038708862 -0.075029611 0.023294582 0.004457948 0.000058980 0.017815973 -0.040836415 0.009622511 -0.001495163 0.028429108 0.010704542 -0.103440390 -0.108902864 0.083783472 -0.006514135 0.169411612 0.022060119 -0.027720197 -0.003788773 0.000116265 0.006945157 0.020221575 -0.005578077 -0.017681073 -0.005360210 -0.049223922 0.050420788 0.009463008 0.000882784 -0.040998015 -0.018177559 -0.003511699 0.009513135 -0.000527823 0.000902516 0.009499118 0.003332561 -0.000698412 0.009076622 0.019890700 0.006153140 -0.022019460 0.019871930 0.007085436 -0.022599574 -0.030846905 -0.008919594 -0.005036176 0.015604439 0.007864268 0.019140996 -0.005461999 -0.003043945 0.047228120 -0.025006042 -0.006949569 0.019580841 0.048136906 -0.005385488 -0.034024607 0.012652599 -0.004100735 -0.022393684 -0.030507351 0.005250382 0.007102881 -0.012592659 0.005297409 0.002542342 0.014002755 -0.005464293 -0.027626904 -0.023156351 -0.007719017 0.054113629 -0.005650869 0.005323540 -0.004115958 0.007533781 -0.003203666 0.001142912 -0.000224315 0.000104531 -0.005478928 -0.016659194 0.002161376 -0.006101622 -0.002939809 -0.004189208 0.003226974 0.005998086 -0.001459988 -0.007022303 0.000926833 0.004074897 0.004938224 -0.004581973 0.001643920 0.002683613 0.003763724 0.000730878 0.006967551 -0.000757753 -0.000161866 -0.003690627 -0.004099611 -0.000958515 -0.004514301 -0.005066322 -0.000837107 0.002232381 0.003535032 0.004131740 -0.006271117 -0.001807422 0.000840597 0.005204399 -0.006647534 0.000048332 0.003426528 -0.002762823 -0.004087960 -0.006306963 0.000156761 -0.000934593 0.002765422 0.007712693 -0.000052753 -0.002725996 0.006472908 0.000138271 0.000793065 -0.006200690 0.001620916 -0.006277371 -0.000326343 0.001643783 0.002997688 0.000166137 0.004551587 0.003194006 -0.000142623 0.004713827 0.169411612 0.026519115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1710.06383325705 -1710.06393786104 -0.000104603987 -1710.06391336281 0.000024498227 -1710.06394015351 -0.000026790696 -1710.06395165781 -0.000011504303 -1710.06394651409 0.000005143722 -1710.06395253580 -0.000006021710 -1710.06395231167 0.000000224125 -1710.06395260412 -0.000000292453 -1710.06395262127 -0.000000017144 -1710.06395262171 -0.000000000444 -1710.06395262181 -0.000000000099 -1710.06395262181 -0.000000000001 -1710.06395262 13 1.702917117505e+03 -9.290013374504e+03 3.234912877617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622212282. IVT= 362038 IEndB= 362038 NGot= 4160749568 MDV= 2557673495 LenX= 2557673495 LenY= 2557560158 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= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74104 1.22736 0.97790 1.00498 1.14408 0.59516 1.79830 1.79713 1.79518 0.20910 0.20764 0.21009 0.71499 0.71616 0.66925 0.50770 0.27749 0.47090 1.13240 0.85924 0.95162 0.90911 1.02884 1.16093 1.22797 0.20575 0.33047 0.46153 1.13243 0.85919 0.95689 0.91383 1.04105 1.12251 1.24081 0.23919 0.31391 0.46381 1.13256 0.85908 0.98277 0.85647 1.23916 1.11262 1.01659 0.35991 0.23767 0.35585 1.13287 0.85890 0.97961 1.01497 1.13903 0.93979 1.18277 0.45743 0.35707 0.48027 1.13287 0.85889 0.98064 1.01290 1.24339 0.87385 1.14268 0.50697 0.32327 0.45590 1.15913 0.83111 0.81248 0.72895 0.94596 0.95554 1.17942 0.03668 0.09110 0.41134 1.15984 0.83015 0.89416 0.78120 0.89679 1.12652 0.87882 -0.11508 0.26092 0.27733 1.15966 0.83075 0.85804 0.86546 1.08614 1.00841 0.88004 0.44162 0.27153 0.31337 1.17443 0.81403 0.76796 0.33692 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-0.05418 -0.02003 0.19673 1.17425 0.81438 0.72613 0.68275 0.92547 0.90623 0.87680 0.22341 0.18929 0.13871 1.17424 0.81438 0.72591 0.68430 0.93133 0.90236 0.87582 0.23246 0.17886 0.13768 1.17459 0.81379 0.79367 0.27782 0.76519 0.91667 0.76801 0.15784 0.10671 0.16469 1.17444 0.81388 0.75038 0.58371 0.78204 0.93366 0.85853 -0.06752 -0.03067 0.24980 1.17434 0.81398 0.74965 0.58970 0.90174 0.96403 0.75951 0.01506 0.18375 0.19834 1.17433 0.81412 0.74769 0.56278 0.90045 0.94367 0.78882 0.00741 0.16603 0.24009 1.17438 0.81408 0.75415 0.54363 0.93536 0.91698 0.75990 0.06713 0.03057 0.21283 0.51592 0.25486 0.51565 0.25311 0.51529 0.24721 0.51591 0.25495 0.51120 0.21782 0.51697 0.24655 0.51464 0.24425 0.51089 0.20683 0.50955 0.26818 0.51033 0.25067 0.50832 0.26876 0.50979 0.27280 0.51014 0.24333 0.50815 0.26635 0.50214 0.18630 0.50995 0.22762 0.50624 0.20908 0.48545 0.17611 0.48682 0.18407 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 45 46 47 48 S O O O O O N N N 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 0.935541 -0.267848 -0.283625 -0.152662 -0.542714 -0.531354 -0.151718 0.009344 -0.715022 0.487231 0.423395 -0.396380 -0.399539 0.175342 -0.524698 -0.396317 0.112374 -0.434315 -0.371388 0.053907 0.064271 0.254842 -0.657405 -0.657359 0.061027 -0.048255 -0.350110 -0.345393 -0.209003 0.229219 0.231241 0.237508 0.229137 0.270981 0.236488 0.241113 0.282287 0.222273 0.239000 0.222918 0.217405 0.246536 0.225504 0.311559 0.262429 0.284678 0.338440 0.329114 0.00000 5.10751147e+00 -2.29660983e+00 -1.41100578e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.9820 -5.8374 -3.5864 14.6789 -133.2550 -180.0752 -180.8874 -0.6989 27.1030 -2.6468 31.4842 -15.3360 -16.1482 -0.6989 27.1030 -2.6468 951.1086 -67.2423 32.2332 92.4018 22.0059 -255.5272 43.6534 12.1126 -9.0973 23.3528 -28118.1967 -2075.0193 -507.9761 -516.0054 2285.4514 -45.4265 21.9385 -15.7321 14.0746 -5311.9676 -5237.5026 -434.6456 -110.0905 73.7095 -64.3547 0 -1710.0639526 8.142E-9 3.88E-5 23.4077592,-11.4019538,-12.0058055,-0.5195806,20.1504463,-1.9678625 C01 [X(C20H19N3O5S1)] 5.1075115 -2.2966098 -1.4110058 @ -0.000200315 0.000049705 0.000026202 0.000119709 -0.000001542 0.000013389 0.000006309 -0.000078385 0.000002333 0.000027647 -0.000012520 -0.000013416 0.000046560 0.000061020 -0.000026359 0.000011570 -0.000069194 -0.000037882 -0.000055599 -0.000015780 0.000025387 0.000062579 -0.000030982 0.000005112 -0.000057773 0.000032607 0.000048416 -0.000004355 0.000040034 -0.000017974 0.000002866 0.000008480 0.000004117 0.000037584 -0.000029186 -0.000027604 0.000027259 0.000037043 0.000008017 -0.000041021 0.000030541 0.000003007 0.000030710 -0.000041207 -0.000003079 -0.000009683 -0.000012663 0.000009381 0.000017439 0.000048898 0.000015771 0.000011300 -0.000005134 0.000000182 0.000014662 -0.000029605 -0.000002892 -0.000003487 0.000101812 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0.000042795 0.000003941 -0.000002895 0.000032215 -0.000035572 -0.000003498 394.2960999999997 AuxInfo=1/0/N:23,24,12,13,18,16,29,28,19,15,27,11,10,26,17,21,22,14,20,25,9,8,7,4,5,6,3,2,1/E:(1,2)(3,4)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1,26.1/rA:48SOOO1O1O1NN2NC3C3CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s7;;s7;s7;s2s11;s10s14;s10;;s11s16;s11s17;s3s8s17;s8;s3s21;s12;s13;s2s4s17;s1;s21s26;s22;s26s28;s12;s12;s13;s13;s15;s16;s18;s19;s23;s23;s23;s24;s24;s24;s27;s28;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000062249 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H19N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.2960999999997 0 1 AuxInfo=1/0/N:23,24,12,13,18,16,29,28,19,15,27,11,10,26,17,21,22,14,20,25,9,8,7,4,5,6,3,2,1/E:(1,2)(3,4)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1,26.1/rA:48SOOO1O1O1NN2NC3C3CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s7;;s7;s7;s2s11;s10s14;s10;;s11s16;s11s17;s3s8s17;s8;s3s21;s12;s13;s2s4s17;s1;s21s26;s22;s26s28;s12;s12;s13;s13;s15;s16;s18;s19;s23;s23;s23;s24;s24;s24;s27;s28;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31418.inp" -scrdir="/scratch/" chk=000062249-Freq.chk nprocshared=8 mem=31GB #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 000062249 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 32 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 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| 0.000189 0.000041 0.051249 0.014382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.463007e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2642.1194664999 336 784 336 108 108 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 48 48 48 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 0 0 0 0 394.2960999999997 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2.089771 3.640548 0.000000 13.171942 5.293730 7.193941 7.416635 13.831433 13.673180 2.722337 8.400613 13.732549 2.208575 3.441107 2.578230 4.198378 3.900019 3.462361 1.092215 5.903256 2.144328 4.665157 7.137122 9.230777 8.590582 2.945574 5.067508 6.240233 11.295482 10.640149 9.435926 10.811034 2.071055 3.617922 4.615802 4.673888 4.399718 0.000000 10.869153 4.620228 4.901393 6.240554 11.450909 11.490599 4.621655 6.452118 11.441410 3.463228 2.180332 4.947155 5.949180 3.434786 3.931404 2.156021 4.167275 1.096240 2.772007 5.129978 7.070901 6.270330 5.278365 6.680523 5.003302 8.989995 8.465875 7.019835 8.411594 4.427345 5.969728 6.046441 6.662642 5.021273 2.460528 0.000000 8.328969 3.907944 2.347201 4.590091 8.997259 8.922928 6.338688 3.990916 8.944639 4.967452 2.177416 7.075509 7.371212 3.446392 4.652173 4.159540 2.149751 2.775160 1.094910 2.667172 4.502186 3.738434 7.511174 7.930124 3.483550 6.450006 5.894130 4.643037 5.984304 6.692154 8.050161 7.169554 8.261790 5.566003 4.853222 2.572195 0.000000 16.139790 7.134038 10.332267 9.368371 16.860049 16.383661 2.807588 11.076767 16.890188 3.780216 6.312767 2.197836 3.216564 6.008985 4.884932 4.210349 8.601907 5.485670 7.665621 9.967545 12.110951 11.706642 1.104761 4.553291 8.428029 14.310323 13.484202 12.682636 13.996490 3.112568 2.535830 3.658839 2.644029 5.133943 3.856784 6.066290 8.125570 0.000000 14.910294 6.562881 9.022980 8.757071 15.531346 15.285039 2.823099 10.053217 15.657952 3.196902 5.205268 2.201950 3.898400 5.284440 4.462880 3.009243 7.575438 4.153496 6.472438 8.856538 10.957378 10.399719 1.103745 5.210367 7.684328 13.057331 12.347779 11.270728 12.621754 2.570697 3.106812 4.274221 3.799780 5.072037 2.441259 4.529849 6.755970 1.784425 0.000000 16.512450 7.950730 10.568425 10.214582 17.147225 16.921722 3.476156 11.621935 17.166933 4.315876 6.663816 2.190548 4.316701 6.668699 5.671391 4.265753 9.103501 5.540700 7.981085 10.413752 12.539421 11.960577 1.105429 5.378408 9.159387 14.646217 13.941546 12.811034 14.182317 2.522024 2.517087 5.005957 3.895381 6.138043 3.504390 5.868633 8.250894 1.788395 1.791061 0.000000 15.812674 6.197331 10.323842 8.282376 16.866273 15.950807 2.810607 10.532041 16.148753 3.770147 6.307130 3.215961 2.198582 5.468288 4.187964 4.888978 8.203883 6.015973 7.633973 9.621136 11.744849 11.636320 4.553020 1.104935 7.604252 14.060320 13.046160 12.796979 13.996658 3.655540 2.641121 3.112694 2.536938 3.864754 5.104326 6.909332 8.380301 4.622534 5.285747 5.125377 0.000000 14.275866 4.614791 9.009599 6.583030 15.398716 14.330971 2.822758 8.967620 14.619870 3.177233 5.195955 3.894932 2.202009 4.133587 2.981802 4.456589 6.762341 5.286950 6.408691 8.159661 10.234081 10.262060 5.209248 1.103470 6.003999 12.571250 11.490516 11.494047 12.620607 4.268959 3.795046 2.568534 3.107551 2.435892 5.038805 6.296939 7.280514 5.284642 5.642726 6.022209 1.785790 0.000000 15.767534 5.929906 10.557068 7.837005 16.900315 15.723630 3.475534 10.410935 16.191631 4.300201 6.657673 4.315901 2.189111 5.523428 4.239258 5.672475 8.238520 6.675617 7.917099 9.652276 11.723247 11.808030 5.380046 1.105207 7.367843 14.086083 12.958724 13.065561 14.181149 5.002796 3.893302 2.519804 2.517781 3.502417 6.108000 7.692282 8.810069 5.127696 6.024429 6.130687 1.788606 1.789240 0.000000 2.951403 7.301580 4.487126 5.353522 4.414396 2.625752 11.908362 2.914971 3.806059 10.582407 7.905299 13.051470 12.384566 8.189417 9.540191 10.362020 5.452571 9.133280 6.609509 4.137304 2.199809 3.466104 13.601913 12.607214 5.828667 2.192563 1.093225 4.011300 3.491437 12.875821 13.888923 11.799354 13.389999 9.856712 11.274020 9.207149 6.655172 13.948621 12.915436 14.512760 13.332668 11.707586 13.114728 0.000000 5.010529 7.783497 2.855762 7.172642 5.089206 6.224208 10.908320 4.510344 5.632623 9.540095 6.715873 11.568177 11.927579 7.813112 9.133515 8.650242 5.312264 7.260514 5.377579 4.207735 3.491428 2.188693 11.890234 12.420084 6.667752 3.440254 4.010895 1.092338 2.192743 11.082030 12.556507 11.656791 12.824032 9.939585 9.175040 6.718722 4.572755 12.533604 11.028918 12.526456 12.864803 11.675602 13.262033 5.103531 0.000000 2.900471 9.447805 4.681856 8.281927 2.622481 4.389944 13.122774 5.309574 3.593029 11.736626 8.855250 13.902917 14.018355 9.764029 11.143690 10.983452 7.001462 9.593041 7.446382 5.630072 3.917459 3.399214 14.262306 14.434320 8.125408 2.173873 3.471832 2.189987 1.094145 13.467989 14.870298 13.647772 14.956580 11.824505 11.593841 9.159006 6.828808 14.841909 13.409612 14.955255 14.953913 13.618182 15.193100 4.363655 2.550678 0.000000 2.365018 11.464395 7.438064 9.777978 2.657526 3.418132 15.675924 7.042400 1.034165 14.305723 11.476311 16.614058 16.377027 12.101584 13.483219 13.778022 9.284156 12.433541 10.081870 7.868598 5.793118 6.090783 17.195620 16.521151 10.030162 3.656760 4.634406 5.429983 4.130660 16.199357 17.477104 15.963009 17.404571 13.966782 14.515099 12.181175 9.717601 17.735317 16.455515 17.960737 17.073148 15.570255 17.158586 4.771187 6.081264 3.826899 0.000000 2.385383 10.538091 7.086194 8.680438 3.542451 2.753677 14.965328 6.202112 1.033828 13.623190 10.879044 16.004989 15.538446 11.323109 12.678640 13.255386 8.564433 11.966028 9.532363 7.201407 5.160903 5.818908 16.669795 15.592140 9.096296 3.462948 3.931525 5.555819 4.401053 15.657525 16.814948 15.081690 16.588744 13.050822 14.079003 11.861908 9.348287 17.149250 15.995392 17.495494 16.189584 14.610152 16.152637 3.747806 6.412113 4.524716 1.725479 0.000000 C20H19N3O5S 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 0 0 0 0 394.2960999999997 AuxInfo=1/0/N:23,24,12,13,18,16,29,28,19,15,27,11,10,26,17,21,22,14,20,25,9,8,7,4,5,6,3,2,1/E:(1,2)(3,4)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1,26.1/rA:48SOOO1O1O1NN2NC3C3CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s7;;s7;s7;s2s11;s10s14;s10;;s11s16;s11s17;s3s8s17;s8;s3s21;s12;s13;s2s4s17;s1;s21s26;s22;s26s28;s12;s12;s13;s13;s15;s16;s18;s19;s23;s23;s23;s24;s24;s24;s27;s28;s29;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5946150 0.0421456 0.0400494 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= 23436 NPrTT= 119981 LenC2= 16031 LenP2D= 48952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.58D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 295 295 295 295 295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1709.23239033023 -1709.42038011599 -0.187989785760 -1709.02037839892 0.400001717071 -1709.03759198810 -0.017213589179 -1710.00953730970 -0.971945321593 -1709.89020030543 0.119337004266 -1710.03306306362 -0.142862758195 -1710.06120161143 -0.028138547808 -1710.06339809636 -0.002196484926 -1710.06380288481 -0.000404788455 -1710.06387270666 -0.000069821847 -1710.06388217562 -0.000009468962 -1710.06394560933 -0.000063433708 -1710.06394168326 0.000003926074 -1710.06394649872 -0.000004815467 -1710.06394636003 0.000000138698 -1710.06394652497 -0.000000164939 -1710.06394654292 -0.000000017953 -1710.06394654381 -0.000000000889 -1710.06394654398 -0.000000000169 -1710.06394654405 -0.000000000072 -1710.06394654 21 1.702917179346e+03 -9.290013607723e+03 3.234913015333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1622212834. IVT= 362590 IEndB= 362590 NGot= 4160749568 MDV= 2557672943 LenX= 2557672943 LenY= 2557559606 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= 56616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 4160748748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1621864795. 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= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 3.24D+03 5.16D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 9.74D+02 5.18D+00. 144 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 3.17D+00 1.70D-01. 144 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 3.28D-03 5.51D-03. 112 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 9.28D-07 5.81D-05. 27 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 1.30D-10 7.95D-07. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 1.90D-14 1.37D-08. 1 vectors produced by pass 7 Test12= 2.46D-14 1.00D-09 XBig12= 5.70D-17 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 719 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 746.282 16.666 268.523 0.358 -9.492 149.029 1365.656 97.854 656.623 -25.545 -53.423 269.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4620.900S Sat Jun 3 05:03:35 2017 -88.30821 -18.84402 -18.82066 -18.76602 -18.76556 -18.75854 -14.05576 -14.02974 -14.01816 -10.03559 -10.01292 -9.99311 -9.98787 -9.98406 -9.96387 -9.96369 -9.96158 -9.96100 -9.95199 -9.94849 -9.94103 -9.94061 -9.94020 -9.93799 -9.93717 -9.92878 -9.92253 -9.91479 -9.91128 -7.89894 -5.91857 -5.91753 -5.91599 -1.03902 -1.01268 -0.97963 -0.95031 -0.90099 -0.88328 -0.86998 -0.81789 -0.81227 -0.80336 -0.77412 -0.73052 -0.72815 -0.71785 -0.70519 -0.70097 -0.67720 -0.64344 -0.62514 -0.61102 -0.59975 -0.59039 -0.57956 -0.56962 -0.56311 -0.55108 -0.51052 -0.49761 -0.49221 -0.48065 -0.47791 -0.47264 -0.46734 -0.45909 -0.44756 -0.44110 -0.43326 -0.42743 -0.42277 -0.41949 -0.41601 -0.41337 -0.41054 -0.40107 -0.39658 -0.39413 -0.38911 -0.37839 -0.37326 -0.36925 -0.36307 -0.36114 -0.35875 -0.35382 -0.34502 -0.34210 -0.33509 -0.33331 -0.32823 -0.32126 -0.30984 -0.30529 -0.30323 -0.27234 -0.26784 -0.25274 -0.24990 -0.24862 -0.24378 -0.24013 -0.23484 -0.22863 -0.22507 -0.22407 -0.19126 -0.11600 -0.08388 -0.07541 -0.07105 -0.05483 -0.04061 -0.02431 -0.00919 -0.00182 0.01215 0.03352 0.04824 0.05043 0.05749 0.06377 0.06798 0.07197 0.07799 0.08349 0.08642 0.09019 0.09177 0.09824 0.10382 0.11130 0.11384 0.11919 0.12399 0.12774 0.13194 0.13538 0.13850 0.14590 0.15344 0.15907 0.16053 0.16252 0.17094 0.17483 0.17582 0.17956 0.19072 0.19840 0.20340 0.20604 0.21550 0.21973 0.22337 0.23102 0.23238 0.23371 0.24213 0.24527 0.25229 0.25520 0.25797 0.26397 0.27229 0.28213 0.28264 0.28780 0.29190 0.29526 0.29785 0.30858 0.30953 0.31398 0.31717 0.32254 0.32735 0.33793 0.34239 0.34743 0.35171 0.35430 0.35791 0.35990 0.36515 0.36716 0.37062 0.37879 0.38247 0.38586 0.39105 0.39462 0.39681 0.40408 0.40858 0.41301 0.41884 0.42210 0.42656 0.43123 0.43873 0.44195 0.44394 0.44800 0.45293 0.45834 0.47023 0.48003 0.49106 0.49703 0.49946 0.50974 0.51742 0.52364 0.52825 0.53164 0.55017 0.55301 0.57400 0.58087 0.58397 0.58743 0.58970 0.59588 0.60458 0.61769 0.62686 0.63805 0.64977 0.65532 0.66005 0.68722 0.69447 0.69852 0.70318 0.71524 0.73483 0.74759 0.75467 0.76052 0.76194 0.79119 0.79412 0.80221 0.81257 0.82244 0.83418 0.84137 0.84702 0.85766 0.86159 0.86743 0.88173 0.89145 0.90623 0.92442 0.92919 0.93284 0.93967 0.95395 0.96454 0.96845 0.98181 0.98418 0.98983 1.00089 1.00575 1.01748 1.03990 1.04901 1.06055 1.06603 1.06862 1.07411 1.08711 1.09704 1.09961 1.10795 1.11553 1.12523 1.13158 1.13779 1.14863 1.18126 1.19181 1.19467 1.20670 1.22883 1.28450 1.30736 1.36420 1.40314 1.40750 1.41640 1.43112 1.45185 1.49917 1.53040 1.53801 1.71071 1.73750 1.79538 5.03747 5.05702 5.10250 7.36669 22.24358 22.34756 22.43402 22.48826 22.50155 22.50549 22.52665 22.53335 22.55474 22.56769 22.59060 22.59348 22.60380 22.61880 22.66857 22.68345 22.73818 22.74072 22.75329 22.77947 31.38135 31.53141 31.54612 41.43209 41.44151 41.51670 41.52994 41.56005 191.60991 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 45 46 47 48 S O O O O O N N N 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 0.935587 -0.267848 -0.283613 -0.152656 -0.542723 -0.531362 -0.151741 0.009334 -0.715031 0.487275 0.423388 -0.396384 -0.399484 0.175367 -0.524732 -0.396328 0.112378 -0.434312 -0.371410 0.053915 0.064288 0.254815 -0.657433 -0.657356 0.061020 -0.048271 -0.350118 -0.345371 -0.209020 0.229214 0.231249 0.237492 0.229125 0.270992 0.236489 0.241110 0.282296 0.222280 0.239008 0.222924 0.217406 0.246532 0.225504 0.311553 0.262420 0.284678 0.338438 0.329115 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 26 27 28 29 S O O O O O N N N C C C C C C C C C C C C C C C C C C C C 0.935587 -0.267848 -0.283613 -0.152656 -0.542723 -0.531362 -0.151741 0.009334 -0.047478 0.487275 0.423388 0.064079 0.067134 0.175367 -0.253740 -0.159839 0.112378 -0.193201 -0.089114 0.053915 0.064288 0.254815 0.026778 0.032086 0.061020 -0.048271 -0.038565 -0.082951 0.075659 0.00000 -5.08928405e+00 -2.29338186e+00 1.48093238e+00 7.46281579e+02 1.66658810e+01 2.68522549e+02 3.57798271e-01 -9.49177592e+00 1.49028731e+02 -9.2459 -2.7764 -0.0009 0.0011 0.0016 3.9203 12.8699 19.9075 33.3171 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8352 19.0693 33.3097 39.1844 43.8466 55.1522 73.5629 84.2684 90.3952 106.1928 115.2719 117.1468 126.3109 152.0230 172.3807 185.6677 211.4267 213.6980 220.5369 241.6107 244.7860 256.2022 264.4515 272.0323 299.8032 305.8911 323.0678 346.4754 359.0132 387.0837 390.0372 415.4589 423.7986 428.1478 446.2532 451.3246 463.0669 476.3640 486.5078 516.6828 536.8195 550.8714 589.1760 612.0218 612.5246 638.0214 658.6435 666.7942 682.9092 724.3133 734.6217 745.8715 758.8465 761.0185 784.7545 788.6049 797.4851 801.5586 802.8181 806.4276 821.3139 825.5708 837.2732 849.7463 876.8638 885.6503 910.9306 912.6901 924.6598 936.2258 955.7089 956.1026 964.6269 980.2243 1016.0349 1031.5493 1072.4999 1074.0018 1075.9433 1094.7362 1114.9714 1127.5853 1148.2344 1168.3244 1173.8562 1195.6544 1199.2111 1230.3380 1249.7018 1266.5103 1280.7538 1291.2613 1294.2707 1338.5541 1346.0940 1356.2085 1379.1785 1390.3189 1393.5921 1396.7793 1418.6654 1424.7564 1442.6182 1463.3833 1468.0780 1469.2490 1478.9860 1483.3987 1493.9914 1501.1017 1512.8850 1534.3497 1534.7455 1544.7596 1587.2517 1609.0353 1613.4369 1636.3132 1701.8588 2987.5224 2988.5304 3000.4754 3005.0057 3048.8958 3054.0638 3085.0679 3085.2894 3094.7550 3096.8599 3134.6263 3155.5437 3162.8502 3177.5209 3178.2025 3185.5788 3190.3772 3362.5274 3530.2657 7.0423 4.9166 6.1669 6.2250 4.5779 5.7138 3.6283 3.8162 4.1779 5.6244 3.4502 5.4951 1.8463 4.3079 3.3116 5.1672 1.5371 1.9747 1.4708 5.4531 4.6371 4.1819 5.5339 4.1228 7.6146 3.5295 3.5116 5.4948 6.8189 4.4056 4.7922 5.7529 5.8049 3.4739 3.7154 5.0144 3.6410 4.4323 4.5830 3.8697 3.9216 4.4418 7.3529 5.0276 6.6737 4.1267 7.2493 8.7445 5.2349 7.6753 3.8859 5.3462 4.5481 5.5525 1.2681 1.2466 2.4234 3.0704 1.7008 4.3870 5.7936 1.4633 5.1335 1.7343 3.6603 5.6742 2.5802 1.8476 2.1785 1.3495 2.7478 1.3595 1.4333 7.8207 2.7170 1.9893 1.4867 2.2188 1.8218 1.7081 1.9039 2.1517 2.2670 2.2903 2.9412 2.0309 2.1569 1.9209 1.4849 1.6357 1.2507 1.5140 2.4074 1.2673 1.3838 2.2844 2.9080 1.2137 1.3133 3.1688 3.2953 4.4455 4.4867 2.8188 1.0917 1.0669 1.1115 1.0654 1.1620 2.1357 1.6730 1.0908 4.9837 6.7163 6.5296 8.5685 8.2825 7.4737 12.3739 1.0357 1.0358 1.0605 1.0611 1.1029 1.1024 1.0998 1.0998 1.1014 1.1010 1.0898 1.0919 1.0894 1.0937 1.0934 1.0971 1.0910 1.0414 1.1000 0.0007 0.0011 0.0040 0.0056 0.0052 0.0102 0.0116 0.0160 0.0201 0.0374 0.0270 0.0444 0.0174 0.0587 0.0580 0.1049 0.0405 0.0531 0.0421 0.1876 0.1637 0.1617 0.2280 0.1798 0.4032 0.1946 0.2159 0.3886 0.5178 0.3889 0.4295 0.5851 0.6143 0.3752 0.4359 0.6018 0.4600 0.5926 0.6391 0.6087 0.6658 0.7942 1.5038 1.1096 1.4752 0.9897 1.8529 2.2907 1.4384 2.3724 1.2356 1.7523 1.5431 1.8946 0.4601 0.4568 0.9081 1.1623 0.6458 1.6809 2.3026 0.5876 2.1203 0.7378 1.6582 2.6223 1.2615 0.9068 1.0974 0.6969 1.4787 0.7322 0.7858 4.4274 1.6526 1.2472 1.0076 1.5079 1.2426 1.2061 1.3945 1.6119 1.7610 1.8419 2.3878 1.7106 1.8276 1.7132 1.3663 1.5459 1.2088 1.4873 2.3761 1.3378 1.4773 2.4756 3.2590 1.3822 1.5027 3.6425 3.9075 5.3169 5.5015 3.5565 1.3863 1.3570 1.4325 1.3812 1.5281 2.8354 2.2561 1.5130 6.9164 9.4428 9.6924 13.0703 12.7032 11.7902 21.1156 5.4463 5.4506 5.6252 5.6454 6.0404 6.0585 6.1674 6.1683 6.2149 6.2213 6.3092 6.4061 6.4211 6.5062 6.5074 6.5596 6.5430 6.9375 8.0769 0.8076 0.6915 1.7871 0.3139 0.1964 1.0224 0.1892 0.0648 3.2043 0.2144 7.5625 2.7304 29.7344 0.5434 2.3705 0.4876 1.7864 4.6887 0.2401 7.7802 0.7154 6.9500 1.0905 12.4394 4.6097 2.5197 0.1858 2.1055 4.0638 5.5170 0.7337 52.6832 70.2860 6.8274 1.5035 2.8410 9.1409 161.4474 24.7376 40.7811 16.0415 10.6974 4.7787 19.9249 12.7777 5.7682 7.6253 0.2352 13.6782 24.1698 2.4678 11.3203 9.1613 66.4759 22.3583 0.7711 31.6946 208.4464 98.0550 63.1481 21.1815 42.1632 11.5348 39.9201 5.1126 4.9784 49.1347 32.2949 3.9825 7.1765 1.6911 0.4243 11.1814 30.2646 44.3323 46.3073 24.1893 12.6237 55.8193 17.3071 38.5289 92.6259 59.6572 31.1193 34.7889 68.3668 29.8497 24.0276 8.6378 142.9029 39.3322 54.5412 77.1318 11.0871 244.7071 15.9742 8.7975 6.1013 32.1308 53.4366 203.6076 7.9992 1.0266 73.4118 13.7313 2.9944 5.9787 6.3373 40.7959 57.7198 12.0251 23.7044 9.0282 809.9709 82.2296 444.6209 128.6877 1058.7169 285.2467 31.4011 29.2621 44.1862 76.8240 3.7440 7.5096 24.1887 57.5611 21.7491 75.3964 4.5278 1.0840 9.3774 13.0082 17.7998 3.5134 6.3947 31.1792 23.5783 16 8 8 8 8 8 7 7 7 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 0.00 0.02 0.12 0.00 -0.01 -0.12 0.00 -0.02 -0.17 0.00 -0.02 -0.21 0.03 0.04 0.12 0.03 0.05 0.18 0.00 0.01 0.10 0.00 0.00 -0.07 -0.09 -0.04 0.16 0.00 0.00 0.03 0.00 -0.01 -0.10 0.01 0.01 0.16 -0.01 0.02 0.15 0.00 -0.01 -0.08 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.14 0.00 -0.01 -0.06 0.00 -0.01 -0.12 0.00 -0.01 -0.13 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