Gaussian 09 GINC-KIMIK2133 CBGUSER 000027797 EM64L-G09RevD.01 30-Apr-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 248.19469999999984 0 1 AuxInfo=1/0/N:20,10,11,19,9,17,18,7,8,14,15,5,6,16,13,12,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,18.2,20.1/rA:44O1NN2CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s5;s6;s7s8;s4;s4;s3s4;s12;s13;s13;s1s3;s14;s15;s17s18;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15729.inp" -scrdir="/scratch/" chk=000027797.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 000027797 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 14 14 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 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 16 4 5 6 12 16 10 11 12 7 21 22 8 23 24 9 25 26 9 27 28 29 30 31 32 33 34 35 36 13 14 15 17 37 18 38 20 19 39 19 40 41 42 43 44 1.2286 1.4627 1.4696 1.4696 1.3033 1.3751 1.5331 1.5338 1.5477 1.5294 1.0948 1.094 1.5297 1.0886 1.0933 1.5244 1.0962 1.0976 1.5243 1.0978 1.0961 1.0954 1.0969 1.0974 1.0951 1.097 1.0921 1.0988 1.0948 1.481 1.3816 1.3816 1.3949 1.0861 1.3949 1.0812 1.5052 1.3948 1.0861 1.3949 1.0861 1.086 1.0929 1.0929 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 12 2 2 2 10 10 11 2 2 2 7 7 21 2 2 2 8 8 23 5 5 5 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 4 4 4 31 31 32 4 4 4 34 34 35 3 3 4 12 12 14 13 13 17 13 13 18 1 1 3 14 14 19 15 15 19 17 17 18 16 16 16 42 42 43 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 5 6 6 16 10 11 12 11 12 12 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 4 13 13 14 15 15 17 37 37 18 38 38 3 20 20 19 39 39 19 40 40 18 41 41 42 43 44 43 44 44 110.4701 110.4745 111.1893 119.9911 108.5227 107.9039 106.2225 110.0076 108.9944 114.9562 111.1445 113.359 112.2188 105.5686 105.9593 108.1088 111.1538 111.3011 114.2208 103.1591 107.2183 109.1367 111.3444 109.8761 109.5473 109.6472 109.4337 106.8869 111.3184 109.6017 109.9009 109.3182 109.7368 106.8588 110.4607 110.0885 109.531 110.0842 109.4961 107.1159 110.0231 113.4927 112.1097 106.2058 106.3161 108.2829 115.9554 108.9104 114.1862 104.8099 108.6348 103.1562 118.4035 123.4502 118.1373 119.0472 119.0241 121.9287 119.0409 121.3032 119.656 119.0336 123.3264 117.6281 125.4059 121.3822 113.1259 119.9942 120.0015 120.0043 120.0002 120.0264 119.9728 120.0024 120.0038 119.9938 109.3813 111.6657 108.8935 109.1863 109.5706 108.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 16 16 12 12 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 10 10 11 11 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 4 4 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 1 1 1 3 3 3 14 14 39 39 15 15 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 10 11 12 10 11 12 7 21 22 7 21 22 8 23 24 8 23 24 4 13 1 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 13 3 13 3 13 9 25 26 9 25 26 9 25 26 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 14 15 14 15 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 42 43 44 42 43 44 18 41 18 41 17 41 17 41 62.9376 -56.2347 -179.9993 -173.6125 67.2151 -56.5495 -178.0143 63.2679 -59.5618 58.9508 -59.767 177.4032 178.0036 63.618 -60.5226 -58.964 -173.3497 62.5098 -177.8573 1.0264 93.3549 -89.9965 163.9527 -77.2121 45.867 -78.2053 40.6299 163.7089 48.6803 167.5155 -69.4055 -58.7553 -176.6122 68.7042 -176.9796 65.1635 -49.5201 59.55 -58.3069 -172.9905 -57.8038 123.2525 58.9436 -120.0002 -177.0488 4.0074 -55.7974 -177.4743 65.3879 67.5052 -54.1717 -171.3095 -177.9583 60.3648 -56.773 55.8087 -65.2513 177.5984 175.1813 54.1213 -63.029 -69.6736 169.2664 52.1161 52.3186 174.1026 -68.3661 174.1283 -64.0877 53.4437 -68.9331 52.8509 170.3822 -52.3118 -174.0983 68.3938 68.914 -52.8726 -170.3805 -174.1967 64.0167 -53.4912 -88.8892 91.1245 89.9972 -89.989 -179.9875 0.0033 -0.0017 179.9891 179.9929 -1.2913 0.0071 178.7229 -0.0027 -179.9798 -179.9937 0.0292 -0.008 179.71 -178.797 0.921 -66.7344 172.2937 52.9822 116.465 -4.5068 -123.8183 0.0017 -179.922 179.9788 0.0551 0.0038 179.9275 -179.7144 0.2093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14196 NPrTT= 71368 LenC2= 13054 LenP2D= 42096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.68D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00104 0.00349 0.00370 0.00561 0.00620 0.00646 0.00897 0.01200 0.01438 0.01777 0.01989 0.02156 0.02157 0.02158 0.02160 0.02190 0.02249 0.02295 0.02324 0.02332 0.02670 0.02883 0.03749 0.04095 0.04445 0.04632 0.04954 0.04970 0.05105 0.05287 0.05381 0.05503 0.05627 0.05711 0.05746 0.05965 0.06174 0.06352 0.06777 0.07285 0.07551 0.07692 0.07908 0.08019 0.08131 0.08504 0.09114 0.09221 0.09324 0.11838 0.12244 0.13749 0.15313 0.15335 0.15838 0.15950 0.15994 0.16000 0.16001 0.16002 0.16011 0.16035 0.16049 0.16111 0.16148 0.16331 0.16479 0.16665 0.17163 0.18697 0.21070 0.21591 0.22001 0.22018 0.23427 0.23941 0.25227 0.25940 0.27367 0.28070 0.28205 0.28549 0.29054 0.29144 0.29582 0.29998 0.31511 0.32413 0.33486 0.33808 0.33932 0.33948 0.33970 0.34038 0.34050 0.34123 0.34141 0.34190 0.34269 0.34295 0.34335 0.34373 0.34429 0.34496 0.34572 0.34648 0.34899 0.35115 0.35268 0.35272 0.35280 0.35300 0.35490 0.35836 0.36945 0.41951 0.42470 0.43499 0.46428 0.46783 0.47896 0.48535 0.48860 0.69076 0.88571 RFO step: Lambda=-3.49479956D-07. 1 2 3 0.00241895 0.00000339 0.00000000 0.00000247 0.00000083 0.00000083 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 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 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 2.39733 2.84292 2.80415 2.80283 2.45529 2.63511 2.94641 2.94487 2.96277 2.91932 2.12094 2.08281 2.91735 2.08994 2.12170 2.91868 2.09273 2.09144 2.91944 2.09193 2.09296 2.09075 2.09800 2.08823 2.08603 2.08257 2.08371 2.08614 2.08811 2.84585 2.68975 2.68539 2.66786 2.06909 2.66690 2.06927 2.88198 2.67163 2.06992 2.67333 2.07043 2.07048 2.09141 2.08577 2.07975 2.02201 1.99668 1.93974 2.34133 1.92323 1.97330 1.88617 1.88554 1.81432 1.97466 1.93013 1.95248 1.90706 1.89220 1.90420 1.87650 1.93595 1.89795 1.95492 1.90608 1.89237 1.87516 1.93516 1.90577 1.89512 1.93229 1.91217 1.88217 1.93303 1.89459 1.90839 1.91161 1.93283 1.88229 1.91575 1.93159 1.90932 1.93012 1.90967 1.86665 1.92063 1.94683 1.91141 1.87241 1.89160 1.91990 1.97286 1.94478 1.90042 1.88016 1.88002 1.88251 2.03628 2.11327 2.12926 2.07757 2.12765 2.07692 2.09977 2.08473 2.09866 2.10235 2.09513 2.08541 2.13328 2.15078 1.99397 2.10008 2.08613 2.09692 2.09854 2.08902 2.09562 2.08837 2.09797 2.09682 1.91696 1.93209 1.90856 1.88122 1.90416 1.92053 0.96765 -1.14424 2.93934 -3.02410 1.14718 -1.05241 -2.92259 1.24951 -0.82631 1.04267 -1.06842 3.13894 2.91013 0.81374 -1.25601 -1.04246 -3.13885 1.07458 -3.02669 0.01649 1.47071 -1.77663 2.92115 -1.28601 0.84350 -1.19845 0.87758 3.00709 0.90374 2.97977 -1.17391 -0.95984 -3.08015 1.12877 -3.09296 1.06991 -1.00435 1.19159 -0.92872 -3.00299 -0.96331 2.27767 1.08007 -1.96213 3.12108 0.07888 -0.99690 -3.13050 1.10472 1.14962 -0.98398 -3.03195 -3.09489 1.05470 -0.99327 0.99158 -1.10770 3.12623 3.08312 0.98384 -1.06542 -1.16185 3.02205 0.97279 0.94382 3.07905 -1.15173 3.06190 -1.08606 0.96635 -1.14763 0.98760 3.04000 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0.00060 0.00063 0.00052 0.00043 0.00047 0.00036 0.00082 0.00086 0.00075 -0.00020 -0.00014 -0.00022 -0.00014 -0.00009 -0.00017 -0.00016 -0.00010 -0.00018 -0.00002 0.00007 0.00006 -0.00015 -0.00005 -0.00006 -0.00002 0.00008 0.00007 -0.00126 -0.00144 -0.00146 -0.00165 -0.00010 0.00009 0.00009 0.00027 0.00012 -0.00011 -0.00007 -0.00029 -0.00001 0.00013 -0.00020 -0.00006 -0.00002 -0.00005 0.00020 0.00017 -0.00080 -0.00090 -0.00056 -0.00055 -0.00065 -0.00031 -0.00008 0.00009 -0.00022 -0.00005 0.00010 -0.00008 0.00012 -0.00005 -0.00006 0.00094 0.00083 0.00061 -0.00010 -0.00026 -0.00021 -0.00035 -0.00041 -0.00015 -0.00025 -0.00002 -0.00013 -0.00004 -0.00018 0.00008 -0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00011 0.00006 -0.00005 0.00022 -0.00013 0.00000 0.00003 -0.00002 -0.00002 -0.00003 -0.00007 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00012 -0.00007 0.00000 -0.00046 -0.00077 -0.00068 0.00065 -0.00020 -0.00002 -0.00043 0.00025 0.00026 0.00016 -0.00049 -0.00019 -0.00013 0.00041 0.00012 0.00030 -0.00041 -0.00017 -0.00013 0.00029 0.00015 0.00029 0.00007 0.00014 -0.00018 -0.00002 -0.00001 -0.00001 -0.00016 -0.00004 0.00023 0.00005 -0.00007 0.00000 0.00007 -0.00007 -0.00003 0.00011 -0.00006 -0.00001 0.00012 0.00003 0.00004 0.00002 0.00003 -0.00024 0.00017 -0.00018 0.00010 -0.00006 0.00009 -0.00014 0.00026 -0.00027 0.00004 -0.00006 -0.00003 0.00008 -0.00004 0.00003 0.00001 -0.00004 0.00019 -0.00015 0.00021 0.00010 -0.00031 0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00040 0.00043 0.00024 -0.00003 -0.00034 0.00007 0.00396 0.00379 0.00393 0.00166 0.00149 0.00163 -0.00109 -0.00115 -0.00133 0.00118 0.00112 0.00095 0.00061 0.00061 0.00043 -0.00147 -0.00148 -0.00165 0.00041 0.00062 -0.00059 -0.00052 0.00002 0.00014 -0.00012 0.00003 0.00015 -0.00010 0.00048 0.00059 0.00034 0.00050 0.00058 0.00079 0.00059 0.00067 0.00088 0.00002 0.00011 0.00032 -0.00041 -0.00061 -0.00071 -0.00091 -0.00017 -0.00037 -0.00048 -0.00059 -0.00056 -0.00075 -0.00086 -0.00083 -0.00010 -0.00021 -0.00018 0.00091 0.00097 0.00086 0.00064 0.00069 0.00059 0.00123 0.00129 0.00119 -0.00003 0.00010 0.00002 0.00018 0.00031 0.00023 0.00015 0.00028 0.00021 -0.00006 -0.00009 -0.00010 -0.00018 -0.00020 -0.00022 -0.00019 -0.00022 -0.00023 -0.00051 -0.00081 -0.00027 -0.00057 -0.00017 -0.00020 0.00012 0.00009 0.00022 -0.00003 -0.00009 -0.00033 -0.00006 -0.00004 -0.00003 -0.00001 -0.00001 -0.00006 0.00023 0.00018 0.00471 0.00473 0.00420 0.00464 0.00465 0.00412 -0.00004 0.00007 -0.00006 0.00005 0.00008 -0.00003 0.00013 0.00002 2.39727 2.84386 2.80498 2.80344 2.45519 2.63485 2.94620 2.94452 2.96236 2.91916 2.12069 2.08279 2.91722 2.08990 2.12152 2.91876 2.09269 2.09147 2.91942 2.09191 2.09296 2.09073 2.09801 2.08826 2.08601 2.08256 2.08360 2.08620 2.08806 2.84607 2.68962 2.68539 2.66789 2.06907 2.66687 2.06925 2.88190 2.67156 2.06992 2.67334 2.07042 2.07048 2.09152 2.08570 2.07975 2.02155 1.99591 1.93906 2.34198 1.92303 1.97327 1.88574 1.88580 1.81458 1.97483 1.92964 1.95229 1.90693 1.89261 1.90432 1.87680 1.93554 1.89778 1.95479 1.90637 1.89252 1.87545 1.93523 1.90591 1.89495 1.93227 1.91216 1.88217 1.93287 1.89455 1.90861 1.91166 1.93276 1.88228 1.91582 1.93151 1.90929 1.93022 1.90961 1.86664 1.92075 1.94685 1.91145 1.87243 1.89163 1.91966 1.97303 1.94460 1.90052 1.88010 1.88012 1.88237 2.03654 2.11300 2.12929 2.07750 2.12762 2.07699 2.09974 2.08476 2.09866 2.10231 2.09531 2.08527 2.13348 2.15088 1.99367 2.10008 2.08615 2.09690 2.09853 2.08907 2.09559 2.08840 2.09796 2.09681 1.91656 1.93252 1.90880 1.88120 1.90382 1.92061 0.97161 -1.14045 2.94327 -3.02244 1.14868 -1.05078 -2.92368 1.24836 -0.82764 1.04385 -1.06730 3.13989 2.91074 0.81435 -1.25558 -1.04393 -3.14033 1.07293 -3.02628 0.01711 1.47012 -1.77715 2.92117 -1.28587 0.84339 -1.19842 0.87772 3.00698 0.90421 2.98036 -1.17357 -0.95934 -3.07958 1.12956 -3.09237 1.07058 -1.00347 1.19162 -0.92862 -3.00267 -0.96372 2.27706 1.07937 -1.96304 3.12091 0.07851 -0.99737 -3.13109 1.10416 1.14887 -0.98485 -3.03279 -3.09498 1.05449 -0.99345 0.99249 -1.10673 3.12709 3.08376 0.98454 -1.06483 -1.16062 3.02334 0.97398 0.94379 3.07915 -1.15170 3.06208 -1.08575 0.96658 -1.14748 0.98788 3.04021 -0.93916 -3.07529 1.15614 1.14982 -0.98631 -3.03807 -3.05961 1.08745 -0.96431 -0.95374 2.13780 2.08437 -1.10727 3.11587 -0.01761 0.02285 -3.11063 -3.09635 0.01900 -0.00479 3.11056 -0.02082 3.13200 3.11260 -0.01777 -0.01544 3.12708 -3.13095 0.01157 -1.98039 2.22744 0.10815 1.26807 -0.80729 -2.92658 0.00045 -3.13469 3.13075 -0.00439 0.01765 -3.13039 -3.12487 0.01027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000024 0.009583 0.002420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.048843e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 16 4 5 6 12 16 10 11 12 7 21 22 8 23 24 9 25 26 9 27 28 29 30 31 32 33 34 35 36 13 14 15 17 37 18 38 20 19 39 19 40 41 42 43 44 1.2686 1.5044 1.4839 1.4832 1.2993 1.3944 1.5592 1.5584 1.5678 1.5448 1.1224 1.1022 1.5438 1.1059 1.1228 1.5445 1.1074 1.1067 1.5449 1.107 1.1075 1.1064 1.1102 1.105 1.1039 1.102 1.1027 1.1039 1.105 1.506 1.4234 1.421 1.4118 1.0949 1.4113 1.095 1.5251 1.4138 1.0954 1.4147 1.0956 1.0957 1.1067 1.1037 1.1006 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 12 2 2 2 10 10 11 2 2 2 7 7 21 2 2 2 8 8 23 5 5 5 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 4 4 4 31 31 32 4 4 4 34 34 35 3 3 4 12 12 14 13 13 17 13 13 18 1 1 3 14 14 19 15 15 19 17 17 18 16 16 16 42 42 43 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 5 6 6 16 10 11 12 11 12 12 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 4 13 13 14 15 15 17 37 37 18 38 38 3 20 20 19 39 39 19 40 40 18 41 41 42 43 44 43 44 44 115.8525 114.4011 111.1391 134.1485 110.1928 113.0616 108.0697 108.0336 103.9531 113.1399 110.5885 111.8686 109.2663 108.4151 109.1025 107.5153 110.9218 108.7445 112.0086 109.2103 108.4246 107.4387 110.8768 109.1926 108.5826 110.7121 109.5592 107.8406 110.7547 108.5519 109.3424 109.5273 110.7432 107.847 109.7646 110.6719 109.3961 110.5875 109.4161 106.951 110.0438 111.5449 109.5155 107.2812 108.3807 110.0023 113.0363 111.4279 108.8859 107.725 107.7173 107.8598 116.6702 121.0817 121.9975 119.0357 121.9055 118.9986 120.3082 119.446 120.2441 120.4559 120.042 119.4855 122.2278 123.2304 114.2463 120.3258 119.5265 120.1445 120.2377 119.692 120.0703 119.655 120.205 120.1389 109.8335 110.7006 109.3523 107.7862 109.1003 110.0384 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 16 16 12 12 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 10 10 11 11 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 4 4 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 1 1 1 3 3 3 14 14 39 39 15 15 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 10 11 12 10 11 12 7 21 22 7 21 22 8 23 24 8 23 24 4 13 1 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 13 3 13 3 13 9 25 26 9 25 26 9 25 26 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 14 15 14 15 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 42 43 44 42 43 44 18 41 18 41 17 41 17 55.4425 -65.5604 168.412 -173.2684 65.7288 -60.2988 -167.452 71.5914 -47.3441 59.7404 -61.2162 179.8483 166.738 46.6239 -71.9642 -59.7288 -179.8429 61.5691 -173.4164 0.9447 84.2654 -101.7932 167.3694 -73.6829 48.3291 -68.6663 50.2814 172.2934 51.7803 170.728 -67.26 -54.9947 -176.4798 64.6735 -177.2134 61.3015 -57.5452 68.2733 -53.2119 -172.0585 -55.1935 130.5011 61.8837 -112.4217 178.8248 4.5195 -57.1179 -179.3643 63.2956 65.8684 -56.378 -173.718 -177.3239 60.4297 -56.9103 56.8136 -63.4663 179.1196 176.65 56.3701 -61.044 -66.5692 173.1509 55.7368 54.077 176.4167 -65.9891 175.4338 -62.2266 55.3677 -65.7546 56.585 174.1793 -53.8065 -176.1962 66.2475 65.8901 -56.4997 -174.056 -175.2913 62.3189 -55.2374 -54.6164 122.5334 119.4409 -63.4093 178.5361 -0.9974 1.3025 -178.231 -177.4204 1.0904 -0.2696 178.2412 -1.1894 179.4525 178.3403 -1.0177 -0.8839 179.172 -179.4029 0.6529 -113.7381 127.352 5.9558 72.3893 -46.5206 -167.9168 0.0281 -179.6085 179.3822 -0.2544 1.0068 -179.3564 -179.0492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:20,10,11,19,9,17,18,7,8,14,15,5,6,16,13,12,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,18.2,20.1/rA:44O1NN2CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s5;s6;s7s8;s4;s4;s3s4;s12;s13;s13;s1s3;s14;s15;s17s18;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.174093 0.000000 2.314668 2.865039 0.000000 4.535357 1.462686 2.452189 0.000000 6.545714 1.469620 4.253548 2.408887 0.000000 5.440861 1.469591 3.271432 2.408929 2.425027 0.000000 7.450230 2.473920 5.154543 3.772873 1.529374 2.900200 0.000000 6.467746 2.474280 4.351924 3.773257 2.900667 1.529670 2.504334 0.000000 7.662702 2.922565 5.419263 4.291421 2.521846 2.521668 1.524354 1.524317 0.000000 4.750466 2.431963 2.968520 1.533060 2.873539 3.749188 4.245667 4.900735 5.179305 0.000000 5.665062 2.423118 3.788912 1.533831 2.790288 2.909186 4.212984 4.295639 4.585342 2.512367 0.000000 3.147662 2.408283 1.303330 1.547734 3.741628 2.766273 4.879323 4.153959 5.110342 2.508050 2.598344 0.000000 3.415489 3.568950 2.453565 2.598230 4.810448 3.503434 5.980968 4.955169 5.990139 3.638098 2.896091 1.481004 0.000000 3.568478 4.649618 3.290686 3.409633 5.765376 4.801418 7.073823 6.286818 7.231368 4.031277 3.502150 2.467611 1.381594 0.000000 4.242053 3.992567 3.305903 3.409253 5.207704 3.388452 6.175771 4.689726 5.840806 4.723714 3.434144 2.467325 1.381601 2.415911 0.000000 1.228567 4.161067 1.375065 3.734739 5.588317 4.284198 6.400946 5.261001 6.501112 4.236742 4.917555 2.319731 2.807464 3.428812 3.475154 0.000000 4.502714 5.833964 4.558755 4.648651 6.908696 5.769605 8.196865 7.230453 8.208032 5.354951 4.437047 3.746715 2.392854 1.394939 2.789818 4.471716 0.000000 5.053148 5.325056 4.569654 4.648336 6.450610 4.659996 7.435671 5.894733 7.013795 5.893862 4.383567 3.746446 2.392749 2.789657 1.394913 4.507223 2.415990 0.000000 5.164680 6.115797 5.080165 5.157521 7.205180 5.711267 8.355399 7.063317 8.113022 6.157758 4.812713 4.243897 2.762892 2.415921 2.416054 4.926937 1.394808 1.394903 0.000000 2.387658 4.608118 2.404616 4.536400 6.063320 4.268684 6.616725 4.963269 6.385548 5.349357 5.605212 3.169008 3.420394 4.299617 3.495184 1.505188 5.092241 4.433855 5.149406 0.000000 7.158408 2.152754 4.903824 2.735384 1.094836 2.725724 2.106288 3.297492 2.763587 3.353970 2.472706 4.137997 4.935040 5.825133 5.208327 6.209044 6.828184 6.310188 7.040348 6.657770 0.000000 6.706847 2.138321 4.513227 2.689327 1.093960 3.391957 2.110869 3.886302 3.434391 2.519759 3.177672 4.101729 5.273750 6.051463 5.895516 5.884635 7.269881 7.140580 7.748167 6.566915 1.771993 0.000000 4.664991 2.122956 2.714021 2.705504 3.377697 1.088563 3.852204 2.069545 3.402402 4.065545 3.400104 2.409403 3.011635 4.381405 2.775246 3.467864 5.306012 4.081431 5.184953 3.248364 3.754537 4.234067 0.000000 6.064452 2.161803 3.999734 2.725980 2.758560 1.093322 3.338726 2.127290 2.805837 4.168960 2.607824 3.193970 3.541133 4.770820 3.199559 4.956133 5.553746 4.280182 5.350056 4.930191 2.607449 3.778536 1.777819 0.000000 8.457501 3.417619 6.160132 4.566558 2.163443 3.880900 1.096160 3.452951 2.156119 4.873368 4.787524 5.814799 6.876550 7.900524 7.082255 7.440568 8.999469 8.290362 9.173075 7.704491 2.392519 2.439096 4.885661 4.135677 0.000000 7.246911 2.767071 5.039047 4.095106 2.160302 3.341480 1.097568 2.813564 2.154445 4.354847 4.858207 5.040361 6.298590 7.389937 6.591986 6.234564 8.598269 7.922915 8.832315 6.455768 3.022720 2.410887 4.099006 4.037253 1.762155 0.000000 6.156280 2.767290 4.151481 4.095748 3.340855 2.161453 2.811854 1.097832 2.153132 5.037300 4.935349 4.289697 5.261287 6.585960 5.117847 4.965553 7.615570 6.388516 7.530938 4.604715 4.002409 4.146920 2.347893 3.036125 3.816347 2.677912 0.000000 6.937975 3.418057 4.989336 4.567092 3.882033 2.163946 3.453647 1.096063 2.157155 5.830203 4.912054 4.754508 5.301425 6.666235 4.748959 5.711495 7.449820 5.797635 7.077140 5.158597 4.091088 4.914848 2.412425 2.405786 4.282101 3.818298 1.761970 0.000000 8.407673 3.895232 6.223173 5.313187 3.470029 3.469955 2.161182 2.161095 1.095434 6.122472 5.678027 6.057105 6.968941 8.241795 6.764681 7.233360 9.219264 7.926384 9.079864 6.990686 3.766062 4.251821 4.211165 3.805649 2.518930 2.444871 2.443215 2.519635 0.000000 8.225313 3.374738 5.981357 4.548339 2.829024 2.828448 2.155201 2.154722 1.096914 5.539841 4.469374 5.452910 6.128367 7.326398 5.858433 7.068551 8.180716 6.897001 7.991840 6.956823 2.624976 3.793040 3.780457 2.672041 2.443171 3.056250 3.055091 2.444230 1.763652 0.000000 4.422386 3.371762 3.121974 2.169506 3.930268 4.541554 5.333363 5.813434 6.206626 1.097433 2.907805 2.651933 3.500222 3.513232 4.763460 4.171391 4.810532 5.786962 5.806346 5.462139 4.292772 3.578099 4.688677 4.880507 5.952865 5.439952 5.943074 6.677005 7.170701 6.521221 0.000000 5.836825 2.870751 4.037474 2.210876 2.738829 4.234971 4.124395 5.271477 5.239410 1.095089 2.666605 3.483945 4.495339 4.824392 5.500233 5.326393 6.062835 6.613309 6.854764 6.396768 3.045118 2.104100 4.768916 4.517220 4.519119 4.339823 5.510157 6.232977 6.171760 5.495601 1.753393 0.000000 4.547612 2.608545 2.816108 2.195376 3.099829 3.981771 4.201605 4.909719 5.217885 1.097007 3.467959 2.851198 4.195736 4.674863 5.266698 4.053513 6.054868 6.522639 6.856078 5.167246 3.859078 2.635208 4.213381 4.638066 4.881725 4.028858 4.809609 5.903927 6.038691 5.775392 1.756194 1.776619 0.000000 6.004456 2.746351 4.160074 2.238644 3.177351 2.646494 4.374492 3.993364 4.381232 3.506759 1.092078 2.939044 2.898924 3.685486 2.968901 5.154758 4.386724 3.804577 4.437221 5.575272 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0.78388 0.92077 0.09687 0.14145 0.13589 1.17438 0.81409 0.75576 0.51924 0.90126 0.80738 0.91621 0.14197 0.15573 0.05164 1.17437 0.81405 0.75374 0.52377 0.88756 0.81251 0.92703 0.02243 0.19417 0.15947 1.17438 0.81411 0.75565 0.52584 0.90139 0.81854 0.90589 0.13895 0.20256 0.00275 1.17417 0.81426 0.73373 0.68389 0.94112 0.94295 0.87256 0.21154 0.23528 0.15011 0.52325 0.29584 0.52263 0.25410 0.52849 0.25930 0.52253 0.29677 0.51911 0.28728 0.51673 0.27089 0.51652 0.26765 0.51929 0.28950 0.52043 0.26044 0.51898 0.28958 0.51440 0.26085 0.51623 0.26331 0.50874 0.22424 0.51680 0.24077 0.51390 0.23915 0.51557 0.24159 0.51824 0.22470 0.52319 0.23269 0.51990 0.24147 0.52073 0.24113 0.51996 0.24298 0.50712 0.23850 0.51441 0.25510 0.50787 0.23571 -1.4244 -4.4860 1.7415 5.0186 -118.8097 -130.1513 -112.4771 -9.5375 3.2771 5.2696 1.6696 -9.6719 8.0023 -9.5375 3.2771 5.2696 35.4546 -7.2202 -4.0734 -7.0177 -48.8056 -3.0844 18.5196 -1.5297 23.2028 4.1521 -4571.9662 -1663.7618 -1280.1686 -197.8398 -3.2435 -91.0870 20.7146 10.3357 -40.5872 -1088.5357 -956.3757 -469.6933 11.8791 52.8435 -23.4814 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 0 248.19469999999984 AuxInfo=1/0/N:20,10,11,19,9,17,18,7,8,14,15,5,6,16,13,12,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,18.2,20.1/rA:44O1NN2CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s5;s6;s7s8;s4;s4;s3s4;s12;s13;s13;s1s3;s14;s15;s17s18;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.195262 0.000000 2.332510 2.889622 0.000000 4.570240 1.504410 2.444363 0.000000 6.455530 1.483892 4.233603 2.532207 0.000000 5.699238 1.483195 3.415205 2.511322 2.447292 0.000000 7.170330 2.490119 5.018787 3.865984 1.544836 2.924529 0.000000 6.479103 2.493689 4.331744 3.854404 2.930144 1.543797 2.527040 0.000000 7.571308 2.946938 5.370986 4.418613 2.544117 2.541724 1.544497 1.544899 0.000000 4.534842 2.512689 2.892651 1.559173 2.990324 3.865551 4.307106 4.977302 5.279384 0.000000 5.760000 2.555081 3.790090 1.558358 3.143707 3.118950 4.607315 4.590489 5.012757 2.522672 0.000000 3.267594 2.486870 1.299284 1.567829 3.855168 2.971353 4.929907 4.254602 5.237161 2.463328 2.608993 0.000000 3.620614 3.751264 2.444656 2.688530 5.091490 3.877659 6.232882 5.256385 6.356781 3.593374 2.984192 1.505959 0.000000 3.261107 4.962092 3.066933 3.756237 6.258998 5.249043 7.435872 6.581786 7.679721 4.210588 4.045634 2.524791 1.423353 0.000000 4.867323 4.180660 3.564998 3.364761 5.460396 3.854324 6.545256 5.234940 6.384286 4.587379 3.169303 2.559177 1.421047 2.450801 0.000000 1.268612 4.217456 1.394439 3.820388 5.559067 4.544633 6.185894 5.266099 6.434906 4.132289 5.080243 2.481223 3.061750 3.215026 4.166099 0.000000 4.332890 6.187947 4.412845 4.983821 7.477006 6.297977 8.676275 7.650628 8.804215 5.510792 4.970375 3.826988 2.459099 1.411769 2.824953 4.391199 0.000000 5.631555 5.584229 4.767239 4.701775 6.828417 5.194645 7.929487 6.526972 7.702094 5.809771 4.300607 3.849699 2.458470 2.826554 1.411261 5.118246 2.445222 0.000000 5.417284 6.453221 5.116940 5.375496 7.727724 6.281127 8.897740 7.632709 8.819631 6.200091 5.081640 4.349193 2.844027 2.450991 2.450248 5.220564 1.413764 1.414663 0.000000 2.460838 4.735283 2.452948 4.729638 6.091149 4.649677 6.417362 5.024768 6.354725 5.321187 5.964395 3.448540 3.924192 4.272402 4.654061 1.525077 5.237472 5.539089 5.804329 0.000000 7.256535 2.168481 4.990476 2.927509 1.122355 2.747583 2.177532 3.352638 2.821597 3.535148 2.950534 4.361106 5.373673 6.593706 5.514919 6.354536 7.692365 6.799447 7.786945 6.892993 0.000000 6.415741 2.120384 4.380046 2.697107 1.102175 3.398685 2.171576 3.925255 3.493058 2.528666 3.377701 4.081310 5.376322 6.372539 5.957005 5.692536 7.644333 7.308062 8.057371 6.427954 1.794175 0.000000 5.019725 2.115945 2.884882 2.656131 3.397931 1.105948 3.920497 2.174856 3.495399 4.084966 3.333755 2.488961 3.172222 4.524480 3.104514 3.826614 5.506655 4.412998 5.466918 3.813613 3.752517 4.220816 0.000000 6.554874 2.169919 4.279223 2.907806 2.752529 1.122755 3.355160 2.177046 2.825122 4.336182 2.921344 3.558294 4.171657 5.587361 3.828475 5.439259 6.484301 5.053688 6.267245 5.587530 2.575374 3.755790 1.796647 0.000000 8.149233 3.440545 6.028906 4.687272 2.176633 3.922201 1.107424 3.497693 2.195839 4.943959 5.251295 5.892979 7.181937 8.367563 7.476871 7.218300 9.603752 8.843290 9.820149 7.499786 2.473387 2.500902 4.964617 4.165471 0.000000 6.697248 2.752019 4.736709 4.081904 2.168198 3.336839 1.106742 2.810195 2.180567 4.313070 5.122115 4.932315 6.347344 7.445607 6.840631 5.765403 8.755642 8.248091 9.113635 5.956591 3.086600 2.468150 4.146545 4.040270 1.789486 0.000000 5.917676 2.757801 3.967709 4.072973 3.345242 2.167080 2.811094 1.107002 2.180701 5.012939 5.108600 4.227059 5.346998 6.554205 5.539627 4.717259 7.693982 6.846206 7.825534 4.340926 4.041035 4.156856 2.466826 3.085819 3.835078 2.641256 0.000000 7.081240 3.444066 5.026842 4.669514 3.926552 2.177750 3.497879 1.107545 2.196680 5.929362 5.223968 4.901534 5.676656 7.025687 5.410752 5.826216 7.958822 6.574871 7.769292 5.364963 4.160436 4.967766 2.509880 2.470980 4.356080 3.835241 1.789866 0.000000 8.225024 3.941326 6.138742 5.438572 3.509349 3.506556 2.194538 2.193820 1.106376 6.217958 6.110671 6.160538 7.307578 8.609939 7.342446 7.080731 9.745098 8.645834 9.766563 6.833998 3.836165 4.339147 4.340923 3.838870 2.561033 2.507156 2.505323 2.561263 0.000000 8.294421 3.381794 6.015383 4.712046 2.831929 2.831853 2.181043 2.181655 1.110213 5.673475 4.959283 5.660321 6.624857 8.000138 6.461727 7.154088 9.031621 7.706354 8.908614 7.125320 2.651058 3.831721 3.838388 2.657238 2.499812 3.093949 3.094289 2.500225 1.781257 0.000000 4.268488 3.459722 3.095102 2.198449 4.060561 4.676274 5.406188 5.899952 6.322902 1.105041 2.830585 2.608070 3.373510 3.639295 4.501689 4.133326 4.871188 5.551786 5.706722 5.498895 4.500251 3.597193 4.705600 5.088688 6.040742 5.394636 5.913176 6.789621 7.276786 6.684502 0.000000 5.614930 2.898739 3.959429 2.216683 2.822622 4.297806 4.190392 5.331629 5.329045 1.103880 2.700593 3.455557 4.501708 5.148749 5.340739 5.221547 6.372904 6.537651 6.985447 6.365739 3.178424 2.101998 4.742160 4.598712 4.598114 4.335852 5.493670 6.313612 6.268949 5.602508 1.778876 0.000000 4.115395 2.666141 2.641304 2.189419 3.143954 4.052088 4.155248 4.904067 5.210271 1.102048 3.483135 2.736235 4.068852 4.612611 5.176421 3.742510 5.994092 6.440542 6.789402 4.888135 3.962136 2.610312 4.245372 4.750778 4.829927 3.881247 4.709076 5.917432 6.021071 5.799293 1.789874 1.807016 0.000000 6.211933 2.825983 4.180630 2.233636 3.492356 2.827631 4.783669 4.306393 4.847030 3.513732 1.102650 2.969192 3.072057 4.297987 2.759162 5.398624 5.045638 3.834996 4.861015 6.054443 3.133037 4.012571 2.973504 2.321711 5.464928 5.410100 4.975562 4.729327 5.939008 4.647293 3.853353 3.736403 4.371223 0.000000 5.688903 3.509830 4.058448 2.214526 4.157698 4.092329 5.650931 5.601908 6.102421 2.786690 1.103935 2.829313 2.779850 3.527184 3.055175 5.210275 4.305169 3.943561 4.487050 6.249642 3.991896 4.224940 4.107994 3.917942 6.280091 6.093607 6.048497 6.202025 7.195706 6.059837 2.646662 3.022559 3.825642 1.782047 0.000000 6.611090 2.836829 4.605799 2.182706 2.862844 3.561133 4.363008 4.865015 4.942104 2.716851 1.104981 3.545272 4.071984 5.068118 4.246833 5.954013 5.990710 5.328308 6.107679 6.852065 2.415526 2.954222 4.055503 3.248012 4.793722 4.999388 5.464244 5.562817 6.032625 4.772563 3.166614 2.429028 3.694631 1.782805 1.785460 0.000000 2.578898 5.135739 2.910885 3.917586 6.373880 5.658986 7.526031 6.913473 7.942536 3.986719 4.465425 2.716997 2.181065 1.094914 3.442115 2.892066 2.179240 3.921222 3.443586 4.187548 6.840144 6.326218 5.007723 6.140484 8.435922 7.403390 6.752796 7.476776 8.836927 8.370422 3.290431 4.964089 4.216787 4.930337 3.957285 5.392328 0.000000 5.467632 3.714163 3.796763 3.237231 4.912876 3.094115 5.889395 4.433341 5.556714 4.677181 2.962645 2.784941 2.185513 3.446602 1.095012 4.571361 3.919817 2.170705 3.438280 4.863716 4.869685 5.573152 2.432862 2.895353 6.802705 6.294965 4.892729 4.511058 6.507697 5.540351 4.834480 5.322124 5.262360 2.253799 3.192148 3.946051 4.351517 0.000000 4.594624 7.114564 5.132959 5.860330 8.382915 7.317727 9.596655 8.651959 9.798718 6.183617 5.888080 4.695740 3.448033 2.171888 3.920297 4.927109 1.095356 3.439930 2.180337 5.823568 8.636290 8.460464 6.527810 7.546037 10.514540 9.616208 8.631114 8.989647 10.729721 10.063216 5.415556 7.039491 6.611439 6.055329 5.136924 6.862189 2.503148 5.015152 0.000000 6.641475 6.164648 5.668738 5.432538 7.335664 5.569109 8.371200 6.821770 7.980474 6.655157 4.864585 4.729770 3.448130 3.922089 2.173440 6.046396 3.439511 1.095624 2.180572 6.298260 7.184736 7.917266 4.829573 5.254606 9.254922 8.783599 7.251032 6.711792 8.899212 7.864631 6.479036 7.306456 7.322054 4.192878 4.595825 5.814210 5.016640 2.492956 4.347904 0.000000 6.319591 7.521754 6.188050 6.446043 8.777286 7.291962 9.950451 8.624171 9.823295 7.251343 6.053094 5.444791 3.939674 3.443827 3.442819 6.202863 2.181230 2.181331 1.095651 6.713969 8.784616 9.115814 6.468642 7.212064 10.863635 10.190642 8.839769 8.690366 10.764555 9.865889 6.710751 8.005449 7.860529 5.779015 5.404714 7.041335 4.349095 4.341510 2.515054 2.513782 0.000000 3.136469 4.841170 2.831294 4.809045 6.268217 4.465330 6.646331 4.923128 6.376887 5.667650 5.832120 3.466934 3.612808 4.074485 4.036846 2.167031 4.847803 4.800668 5.173421 1.106724 6.932717 6.745841 3.473938 5.262924 7.751347 6.345941 4.410300 5.071222 6.899495 7.024301 5.830017 6.699185 5.425876 5.734352 6.103906 6.793254 4.266065 4.208458 5.527400 5.451126 6.032112 0.000000 3.214957 4.362789 2.658101 4.695556 5.595727 4.236645 5.687304 4.312734 5.579455 5.303448 6.027763 3.697662 4.478220 5.058653 5.140004 2.175808 6.122955 6.177725 6.620773 1.103743 6.463303 5.983252 3.563129 5.265021 6.757064 5.147178 3.484042 4.687219 5.943726 6.437184 5.689552 6.263336 4.761155 6.106853 6.490059 6.805005 4.980402 5.135120 6.783919 6.869951 7.572069 1.785879 0.000000 2.587383 5.791942 3.367521 5.743188 7.115250 5.740284 7.386418 6.030723 7.342654 6.194691 6.987506 4.418932 4.773154 4.865579 5.532756 2.156263 5.702576 6.265479 6.352221 1.100557 7.954073 7.390609 4.903835 6.683132 8.452753 6.838280 5.269569 6.332484 7.745146 8.154655 6.280078 7.254788 5.683694 7.108302 7.198559 7.882789 4.657468 5.837694 6.123594 7.031525 7.173984 1.798106 1.806082 0.000000 0.5074045 0.2261397 0.2008686 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= 244 244 244 244 244 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 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 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= 14196 NPrTT= 71368 LenC2= 12926 LenP2D= 41290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.93D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -845.266340336619 -845.378127524355 -0.111787187736 -845.242826110373 0.135301413982 -845.301663670720 -0.058837560347 -845.692779556545 -0.391115885825 -845.704824906753 -0.012045350208 -845.724508725626 -0.019683818873 -845.726928544248 -0.002419818622 -845.727379061176 -0.000450516928 -845.727421328953 -0.000042267777 -845.727426614317 -0.000005285364 -845.727668987716 -0.000242373399 -845.727669181482 -0.000000193766 -845.727669279889 -0.000000098407 -845.727669481833 -0.000000201944 -845.727669521106 -0.000000039273 -845.727669524038 -0.000000002932 -845.727669524265 -0.000000000227 -845.727669524345 -0.000000000080 -845.727669524375 -0.000000000030 -845.727669524 20 8.428200914285e+02 -5.262733208671e+03 1.926372884242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604748. IVT= 206622 IEndB= 206622 NGot= 4160749568 MDV= 3683863821 LenX= 3683863821 LenY= 3683801876 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.60412011e-01 -1.76492757e+00 6.85169043e-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 7 7 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 1 1 1 1 1 0.032884608 0.017871777 -0.031911941 -0.015837899 0.004615051 0.010933425 -0.011822885 -0.022935432 -0.018156834 -0.003912086 0.000104101 -0.004000428 -0.024345886 0.009906352 0.007193206 -0.019675228 0.016316855 0.016171017 -0.003936620 0.005412445 0.001516218 -0.005706302 0.001613323 0.001279632 -0.003469987 0.000362324 0.002742519 0.010735343 0.005149650 -0.013018473 0.031543594 -0.014201799 -0.018267717 -0.015464763 -0.000010337 -0.014421541 -0.021953490 0.019061231 -0.008245040 0.015280086 -0.004214038 -0.015078692 0.005427112 -0.010453729 0.021910251 -0.008120056 0.004624292 0.034701744 0.009131913 -0.002362555 -0.008491788 0.001933883 -0.004566446 0.009970932 0.010301475 -0.008060315 0.003998302 -0.006854165 0.004529828 0.009326596 0.002970284 -0.013101783 -0.000759447 0.006343540 0.001724058 -0.005828834 0.012478515 0.002600335 -0.004196422 0.004106390 -0.014291410 -0.000022424 -0.004936607 -0.003742713 -0.004630870 0.000047585 0.006539668 -0.000657831 0.000441702 0.006170724 -0.001562778 0.003035109 -0.002384718 0.006965786 -0.006093661 0.001136063 0.004187102 -0.000097175 -0.008571680 0.001072325 0.005431904 -0.000644527 -0.003453343 -0.003448242 -0.004766549 -0.000414359 -0.001050275 0.003263376 0.005230315 -0.001355790 0.000324718 0.006798915 0.007015881 -0.002373761 -0.001981681 -0.006755011 0.003468113 -0.000467408 -0.001190637 0.003813387 -0.004578731 -0.007879824 0.002987896 0.001839813 0.004991383 -0.000798214 -0.003983349 0.000127976 -0.002374875 0.006134861 0.005237555 -0.003709782 0.001823675 0.006421403 -0.001579119 0.002962048 -0.005338246 -0.002226854 0.003765209 0.003357591 0.005775069 0.003606042 0.034701744 0.010110154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.763284597005 -845.763298855422 -0.000014258418 -845.763297473243 0.000001382179 -845.763299121425 -0.000001648182 -845.763299260609 -0.000000139184 -845.763299266347 -0.000000005738 -845.763299267315 -0.000000000968 -845.763299267384 -0.000000000069 -845.763299267424 -0.000000000040 -845.763299267 9 8.413727024192e+02 -5.171626616667e+03 1.881861019365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604748. IVT= 206622 IEndB= 206622 NGot= 4160749568 MDV= 3683863821 LenX= 3683863821 LenY= 3683801876 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -18.735085 -14.010649 -13.984855 -9.999998 -9.975534 -9.951923 -9.929885 -9.920251 -9.918294 -9.917941 -9.916548 -9.915350 -9.914585 -9.913694 -9.893932 -9.889835 -9.889534 -9.887999 -9.886176 -9.884302 -0.942371 -0.863122 -0.834153 -0.786010 -0.735274 -0.703311 -0.685899 -0.684367 -0.677499 -0.670125 -0.621328 -0.610512 -0.578202 -0.559698 -0.555218 -0.552414 -0.518444 -0.493892 -0.481786 -0.459226 -0.435774 -0.426377 -0.419123 -0.410579 -0.402331 -0.401583 -0.397271 -0.386411 -0.383151 -0.380134 -0.378196 -0.374988 -0.364317 -0.348581 -0.344662 -0.341660 -0.334352 -0.333862 -0.329815 -0.322230 -0.320718 -0.314216 -0.305117 -0.300061 -0.291730 -0.283368 -0.278637 -0.271644 -0.265852 -0.237402 -0.236798 -0.219451 -0.191666 -0.158872 -0.081786 -0.048593 -0.035841 -0.032972 0.064457 0.078218 0.083301 0.088876 0.096814 0.100190 0.105816 0.111103 0.112112 0.116358 0.118482 0.127162 0.127658 0.131336 0.136553 0.140423 0.144699 0.145443 0.153979 0.159332 0.166351 0.168159 0.176592 0.177964 0.180533 0.185967 0.188966 0.195319 0.199830 0.206271 0.206811 0.211441 0.214334 0.218333 0.219370 0.228477 0.235052 0.237236 0.243411 0.248536 0.248983 0.262953 0.263594 0.274447 0.286413 0.287865 0.293473 0.298468 0.304576 0.311408 0.313419 0.319100 0.332528 0.338086 0.346428 0.350807 0.353491 0.357374 0.365123 0.365637 0.374831 0.379179 0.388029 0.393380 0.397844 0.400842 0.406695 0.414546 0.418901 0.424767 0.430555 0.437409 0.443165 0.449015 0.450431 0.463860 0.478288 0.487399 0.495331 0.498374 0.501932 0.522587 0.528119 0.539200 0.546998 0.564583 0.581706 0.588174 0.598945 0.611428 0.618709 0.628992 0.640183 0.653913 0.664382 0.674856 0.687156 0.723458 0.745887 0.783819 0.802668 0.823890 0.832175 0.840324 0.865456 0.883619 0.888885 0.897991 0.914990 0.926055 0.929036 0.943087 0.963473 0.978052 0.990769 0.996044 0.999703 1.018919 1.026811 1.043908 1.048486 1.065431 1.078925 1.093576 1.100463 1.112470 1.118192 1.126459 1.130255 1.152110 1.163574 1.171572 1.181783 1.189788 1.201376 1.214641 1.235882 1.252590 1.269826 1.295507 1.321625 1.348672 1.355952 1.370907 1.406552 1.471607 1.502026 1.508875 1.612828 1.690160 22.344483 22.422885 22.487132 22.532489 22.546261 22.589807 22.593231 22.614437 22.620859 22.627410 22.638944 22.672083 22.676123 22.678693 22.688697 22.698758 22.773025 31.555539 31.578760 41.557485 29.117421 22.042356 22.048601 15.957870 15.955390 15.960341 15.953458 15.954195 15.955443 15.956136 15.957843 15.955384 15.954310 15.958034 15.955218 15.958627 15.957370 15.957593 15.955504 15.955299 2.487054 1.966473 1.816748 1.530485 1.426901 1.601236 1.604440 1.527281 1.462580 1.540390 1.365485 1.574640 1.491995 1.430230 1.521934 1.523510 1.500127 1.199678 1.169757 1.121625 1.314799 1.275394 1.445655 1.268028 1.127344 1.191546 1.076989 1.107241 1.200242 1.291601 1.136475 1.301966 1.136539 1.225529 1.119604 1.535360 1.155316 1.107342 1.330826 1.259031 1.360253 1.354715 1.310559 1.307846 1.396752 1.349526 1.273449 1.379065 1.442609 1.446802 1.149125 1.966233 2.280641 1.732985 1.738946 1.419839 1.738803 1.960644 1.149050 1.075285 1.463945 1.328129 1.174921 1.269603 1.195724 1.147872 1.187141 1.107691 1.045457 1.205616 1.265043 1.148878 1.131371 1.350344 1.308427 1.666050 1.127979 1.181852 1.060996 1.418950 1.165455 1.182637 1.243156 1.347378 1.223440 1.183758 1.228158 1.328145 1.421989 1.629021 1.414337 1.129625 1.350022 1.292791 1.599304 1.338306 1.255284 1.311617 1.432174 1.450488 1.278083 1.327137 1.531002 1.602819 1.421944 1.411813 1.502425 1.615056 1.526660 1.538493 1.770982 1.777709 1.496647 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57.397299 57.392158 57.382562 80.069998 80.070317 105.845093 8.413727024192D+02 PT9252.700S 2017-04-30T01:12:36.000+02:00 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 N N 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 H H H H H -0.180281 -0.076764 0.065614 0.394330 -0.366805 -0.354271 -0.426582 -0.444065 -0.409403 -0.801340 -0.847543 -0.153421 0.402124 -0.385590 -0.368198 0.037185 -0.237651 -0.269100 -0.240062 -0.759606 0.180907 0.223272 0.212206 0.180697 0.193611 0.212380 0.215821 0.191210 0.219131 0.191437 0.224750 0.220456 0.267028 0.242427 0.246948 0.242837 0.257065 0.244122 0.238631 0.238139 0.237054 0.254381 0.230495 0.256426 0.00000 -9.95192 -9.92989 -9.92025 -9.91829 -9.91794 -9.91655 -9.91535 -9.91458 -9.91369 -9.89393 -9.88983 -9.88953 -9.88800 -9.88618 -9.88430 -0.94237 -0.86312 -0.83415 -0.78601 -0.73527 -0.70331 -0.68590 -0.68437 -0.67750 -0.67013 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0.82531 0.88574 0.11833 0.13027 0.10052 1.17441 0.81412 0.75471 0.53662 0.93033 0.83824 0.83686 0.13098 0.09857 0.12928 1.17441 0.81411 0.75382 0.53222 0.90726 0.84868 0.85037 -0.02978 0.20923 0.19062 1.17443 0.81415 0.75622 0.53979 0.92707 0.84086 0.83109 0.10803 0.13394 0.10729 1.17421 0.81432 0.73081 0.69907 0.94043 0.92587 0.86682 0.22095 0.22144 0.15615 0.51172 0.32196 0.51968 0.26109 0.52004 0.26264 0.51116 0.32519 0.51391 0.29631 0.51187 0.27988 0.51172 0.28016 0.51386 0.29799 0.51556 0.26907 0.51311 0.29903 0.51013 0.26049 0.51291 0.27450 0.50650 0.22894 0.51441 0.26574 0.50901 0.25708 0.51181 0.26429 0.51034 0.20365 0.51749 0.23954 0.51527 0.24918 0.51581 0.25407 0.51550 0.25137 0.50402 0.25899 0.50465 0.24817 0.50540 0.24144 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 N N 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 H H H H H -0.244367 -0.107600 0.011140 0.312884 -0.360889 -0.361345 -0.395046 -0.402984 -0.402320 -0.766812 -0.754245 -0.030901 0.338320 -0.373605 -0.387901 0.090329 -0.244120 -0.250946 -0.232873 -0.750072 0.166326 0.219230 0.217318 0.163655 0.189779 0.208243 0.208122 0.188153 0.215367 0.187861 0.229382 0.212590 0.264561 0.219850 0.233906 0.223902 0.286006 0.242969 0.235554 0.230118 0.233134 0.236985 0.247181 0.253164 0.00000 -5.14220865e-01 -1.54637984e+00 7.96354033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3070 -3.9305 2.0241 4.6102 -114.3334 -127.6416 -117.2953 -8.1986 3.5287 4.3776 5.4234 -7.8848 2.4615 -8.1986 3.5287 4.3776 57.4004 4.7486 -3.8737 -7.2957 -28.0226 -0.7375 6.6238 3.1929 34.7433 0.3459 -4905.2070 -1899.4750 -1175.7409 -68.0100 73.0254 -9.9581 15.2171 86.7720 -28.1171 -1205.5010 -1055.4453 -491.8171 -12.4205 103.2196 15.6761 0 -845.7632993 7.288E-9 4.834E-5 4.0321463,-5.8621905,1.8300442,-6.0954856,2.6234684,3.2546732 C01 [X(C17H24N2O1)] -0.5142209 -1.5463798 0.796354 @ 0.000004609 -0.000005313 0.000020998 -0.000051049 0.000216586 -0.000032301 0.000106023 0.000000591 0.000121050 0.000189846 -0.000149853 -0.000071047 -0.000168245 -0.000129613 -0.000062334 0.000041273 -0.000121128 0.000169989 0.000032554 -0.000000170 -0.000000009 0.000008023 0.000014260 -0.000013170 0.000012745 -0.000011106 0.000000822 0.000037029 -0.000013198 0.000039342 -0.000060331 0.000080896 0.000046959 -0.000136856 0.000063886 -0.000041281 0.000064850 -0.000008888 -0.000020319 -0.000033942 0.000003398 0.000021618 -0.000021504 0.000019267 -0.000007939 -0.000040377 -0.000047347 -0.000067671 0.000008711 -0.000016577 0.000021488 -0.000017855 -0.000001746 0.000013100 0.000001653 0.000012896 -0.000018665 -0.000010387 0.000009722 -0.000025936 0.000031921 0.000040049 -0.000004250 -0.000008387 0.000023150 0.000009108 0.000008233 -0.000001648 -0.000025443 -0.000012052 0.000043243 -0.000032776 0.000006056 0.000000102 -0.000006603 0.000007326 0.000007867 -0.000008665 0.000003154 -0.000009091 -0.000004764 -0.000011906 -0.000001717 -0.000000061 -0.000010010 0.000000224 -0.000016337 -0.000003467 -0.000004971 0.000000153 0.000011664 0.000011332 -0.000001359 0.000010745 0.000015438 -0.000005243 -0.000012056 0.000008845 -0.000013826 -0.000000545 -0.000002568 -0.000032429 0.000010725 -0.000010199 -0.000014478 0.000007181 0.000004661 -0.000017745 0.000003001 -0.000003091 0.000003916 0.000018665 -0.000007411 0.000016254 0.000000422 0.000000832 0.000007686 0.000000172 -0.000003813 -0.000002853 -0.000001749 -0.000002915 0.000005851 -0.000010110 -0.000020098 0.000014341 -0.000005240 -0.000000810 0.000029155 -0.000010513 -0.000003973 0.000005672 248.19469999999984 AuxInfo=1/0/N:20,10,11,19,9,17,18,7,8,14,15,5,6,16,13,12,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,18.2,20.1/rA:44O1NN2CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s5;s6;s7s8;s4;s4;s3s4;s12;s13;s13;s1s3;s14;s15;s17s18;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000027797 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:20,10,11,19,9,17,18,7,8,14,15,5,6,16,13,12,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,18.2,20.1/rA:44O1NN2CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s5;s6;s7s8;s4;s4;s3s4;s12;s13;s13;s1s3;s14;s15;s17s18;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17932.inp" -scrdir="/scratch/" chk=000027797-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 000027797 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 14 14 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 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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| 0.000331 0.000068 0.062429 0.026083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.514555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1602.6296196585 248 576 248 74 74 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 0 248.19469999999984 AuxInfo=1/0/N:20,10,11,19,9,17,18,7,8,14,15,5,6,16,13,12,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,18.2,20.1/rA:44O1NN2CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s5;s6;s7s8;s4;s4;s3s4;s12;s13;s13;s1s3;s14;s15;s17s18;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.195261 0.000000 2.332510 2.889622 0.000000 4.570239 1.504410 2.444362 0.000000 6.455529 1.483892 4.233603 2.532207 0.000000 5.699238 1.483195 3.415205 2.511322 2.447292 0.000000 7.170329 2.490119 5.018787 3.865984 1.544836 2.924529 0.000000 6.479103 2.493689 4.331744 3.854404 2.930144 1.543796 2.527040 0.000000 7.571307 2.946938 5.370985 4.418613 2.544117 2.541725 1.544496 1.544900 0.000000 4.534841 2.512689 2.892652 1.559173 2.990324 3.865552 4.307107 4.977302 5.279385 0.000000 5.759999 2.555081 3.790090 1.558359 3.143707 3.118950 4.607315 4.590489 5.012757 2.522673 0.000000 3.267593 2.486871 1.299283 1.567829 3.855169 2.971353 4.929907 4.254602 5.237161 2.463328 2.608994 0.000000 3.620614 3.751265 2.444657 2.688530 5.091491 3.877659 6.232882 5.256385 6.356781 3.593374 2.984192 1.505959 0.000000 3.261107 4.962092 3.066933 3.756237 6.258998 5.249043 7.435871 6.581786 7.679721 4.210587 4.045633 2.524791 1.423352 0.000000 4.867323 4.180660 3.564998 3.364761 5.460396 3.854323 6.545255 5.234939 6.384286 4.587379 3.169302 2.559177 1.421047 2.450801 0.000000 1.268612 4.217456 1.394439 3.820387 5.559067 4.544633 6.185894 5.266099 6.434906 4.132289 5.080243 2.481223 3.061750 3.215026 4.166099 0.000000 4.332889 6.187947 4.412845 4.983820 7.477006 6.297977 8.676275 7.650627 8.804215 5.510791 4.970374 3.826988 2.459098 1.411769 2.824953 4.391198 0.000000 5.631554 5.584229 4.767239 4.701775 6.828417 5.194645 7.929487 6.526972 7.702094 5.809770 4.300607 3.849698 2.458470 2.826553 1.411261 5.118245 2.445221 0.000000 5.417283 6.453222 5.116940 5.375496 7.727724 6.281127 8.897740 7.632709 8.819631 6.200090 5.081640 4.349193 2.844026 2.450991 2.450249 5.220564 1.413764 1.414663 0.000000 2.460838 4.735283 2.452948 4.729638 6.091149 4.649677 6.417362 5.024768 6.354726 5.321187 5.964395 3.448540 3.924192 4.272402 4.654060 1.525076 5.237471 5.539088 5.804328 0.000000 7.256534 2.168481 4.990475 2.927509 1.122355 2.747582 2.177532 3.352637 2.821597 3.535149 2.950533 4.361106 5.373673 6.593705 5.514918 6.354536 7.692365 6.799447 7.786945 6.892993 0.000000 6.415741 2.120384 4.380046 2.697107 1.102175 3.398685 2.171576 3.925255 3.493058 2.528667 3.377702 4.081310 5.376323 6.372539 5.957006 5.692537 7.644334 7.308062 8.057372 6.427955 1.794176 0.000000 5.019724 2.115945 2.884881 2.656131 3.397931 1.105948 3.920496 2.174856 3.495399 4.084966 3.333755 2.488961 3.172222 4.524480 3.104514 3.826613 5.506655 4.412998 5.466919 3.813613 3.752516 4.220816 0.000000 6.554873 2.169920 4.279222 2.907806 2.752529 1.122756 3.355160 2.177047 2.825122 4.336183 2.921344 3.558295 4.171658 5.587361 3.828474 5.439260 6.484301 5.053688 6.267245 5.587530 2.575373 3.755790 1.796648 0.000000 8.149233 3.440545 6.028905 4.687272 2.176633 3.922201 1.107425 3.497694 2.195839 4.943959 5.251295 5.892979 7.181937 8.367563 7.476871 7.218301 9.603752 8.843290 9.820150 7.499786 2.473387 2.500901 4.964617 4.165471 0.000000 6.697248 2.752018 4.736709 4.081904 2.168198 3.336839 1.106742 2.810195 2.180566 4.313071 5.122115 4.932315 6.347344 7.445607 6.840631 5.765403 8.755641 8.248091 9.113635 5.956592 3.086600 2.468150 4.146545 4.040270 1.789486 0.000000 5.917676 2.757801 3.967708 4.072973 3.345242 2.167080 2.811094 1.107002 2.180701 5.012940 5.108600 4.227059 5.346999 6.554205 5.539626 4.717258 7.693981 6.846205 7.825534 4.340926 4.041035 4.156857 2.466826 3.085819 3.835079 2.641256 0.000000 7.081240 3.444067 5.026842 4.669514 3.926552 2.177750 3.497879 1.107545 2.196681 5.929363 5.223968 4.901535 5.676657 7.025687 5.410751 5.826216 7.958822 6.574871 7.769292 5.364964 4.160435 4.967766 2.509880 2.470980 4.356081 3.835241 1.789866 0.000000 8.225024 3.941326 6.138742 5.438572 3.509349 3.506555 2.194538 2.193820 1.106375 6.217959 6.110671 6.160538 7.307579 8.609939 7.342445 7.080731 9.745097 8.645834 9.766563 6.833999 3.836165 4.339147 4.340923 3.838870 2.561033 2.507156 2.505324 2.561263 0.000000 8.294420 3.381794 6.015383 4.712046 2.831930 2.831853 2.181042 2.181655 1.110213 5.673475 4.959283 5.660321 6.624858 8.000138 6.461727 7.154088 9.031621 7.706355 8.908615 7.125320 2.651058 3.831721 3.838389 2.657239 2.499811 3.093948 3.094289 2.500225 1.781257 0.000000 4.268488 3.459722 3.095102 2.198448 4.060561 4.676274 5.406188 5.899952 6.322902 1.105041 2.830585 2.608069 3.373510 3.639294 4.501688 4.133326 4.871187 5.551785 5.706722 5.498895 4.500251 3.597193 4.705600 5.088688 6.040743 5.394636 5.913176 6.789621 7.276786 6.684502 0.000000 5.614930 2.898738 3.959428 2.216683 2.822621 4.297805 4.190392 5.331629 5.329045 1.103880 2.700594 3.455557 4.501708 5.148749 5.340739 5.221547 6.372904 6.537651 6.985447 6.365739 3.178424 2.101998 4.742159 4.598712 4.598113 4.335852 5.493670 6.313612 6.268948 5.602507 1.778876 0.000000 4.115395 2.666140 2.641304 2.189418 3.143954 4.052089 4.155248 4.904067 5.210271 1.102048 3.483135 2.736234 4.068852 4.612611 5.176421 3.742511 5.994091 6.440542 6.789402 4.888135 3.962136 2.610312 4.245372 4.750778 4.829928 3.881248 4.709077 5.917432 6.021072 5.799293 1.789873 1.807016 0.000000 6.211932 2.825983 4.180629 2.233635 3.492356 2.827631 4.783669 4.306393 4.847030 3.513732 1.102650 2.969192 3.072057 4.297986 2.759162 5.398624 5.045638 3.834996 4.861016 6.054442 3.133036 4.012571 2.973503 2.321711 5.464928 5.410099 4.975561 4.729326 5.939008 4.647293 3.853353 3.736402 4.371223 0.000000 5.688902 3.509831 4.058448 2.214526 4.157698 4.092329 5.650931 5.601908 6.102421 2.786689 1.103935 2.829313 2.779850 3.527185 3.055176 5.210275 4.305170 3.943561 4.487051 6.249643 3.991896 4.224940 4.107995 3.917942 6.280090 6.093606 6.048497 6.202025 7.195705 6.059837 2.646662 3.022559 3.825641 1.782047 0.000000 6.611089 2.836828 4.605799 2.182705 2.862844 3.561133 4.363008 4.865015 4.942104 2.716850 1.104981 3.545272 4.071984 5.068117 4.246833 5.954013 5.990710 5.328308 6.107679 6.852065 2.415525 2.954222 4.055503 3.248011 4.793722 4.999387 5.464244 5.562816 6.032625 4.772563 3.166614 2.429028 3.694631 1.782805 1.785460 0.000000 2.578897 5.135740 2.910886 3.917587 6.373881 5.658986 7.526031 6.913473 7.942537 3.986719 4.465425 2.716997 2.181065 1.094914 3.442116 2.892066 2.179240 3.921222 3.443585 4.187548 6.840144 6.326219 5.007724 6.140485 8.435923 7.403390 6.752797 7.476776 8.836927 8.370422 3.290430 4.964089 4.216787 4.930337 3.957285 5.392328 0.000000 5.467632 3.714164 3.796763 3.237231 4.912876 3.094115 5.889395 4.433341 5.556715 4.677181 2.962645 2.784941 2.185513 3.446602 1.095012 4.571361 3.919817 2.170705 3.438281 4.863716 4.869685 5.573152 2.432862 2.895353 6.802705 6.294965 4.892729 4.511058 6.507697 5.540351 4.834480 5.322124 5.262361 2.253800 3.192149 3.946051 4.351517 0.000000 4.594623 7.114563 5.132959 5.860330 8.382915 7.317727 9.596654 8.651958 9.798718 6.183617 5.888079 4.695739 3.448032 2.171888 3.920297 4.927108 1.095356 3.439930 2.180337 5.823567 8.636289 8.460464 6.527810 7.546036 10.514539 9.616208 8.631113 8.989646 10.729720 10.063216 5.415555 7.039491 6.611438 6.055329 5.136924 6.862189 2.503148 5.015152 0.000000 6.641475 6.164648 5.668738 5.432537 7.335664 5.569109 8.371199 6.821769 7.980474 6.655157 4.864585 4.729770 3.448130 3.922089 2.173440 6.046396 3.439511 1.095624 2.180572 6.298259 7.184735 7.917267 4.829573 5.254606 9.254922 8.783599 7.251031 6.711792 8.899212 7.864631 6.479035 7.306456 7.322053 4.192878 4.595825 5.814210 5.016640 2.492956 4.347904 0.000000 6.319591 7.521755 6.188050 6.446043 8.777286 7.291962 9.950451 8.624171 9.823296 7.251343 6.053094 5.444791 3.939674 3.443827 3.442819 6.202863 2.181230 2.181332 1.095651 6.713969 8.784615 9.115815 6.468642 7.212065 10.863635 10.190642 8.839769 8.690366 10.764555 9.865889 6.710750 8.005450 7.860529 5.779015 5.404715 7.041335 4.349095 4.341510 2.515054 2.513783 0.000000 3.136469 4.841171 2.831295 4.809045 6.268217 4.465330 6.646331 4.923128 6.376888 5.667650 5.832120 3.466934 3.612808 4.074485 4.036846 2.167031 4.847802 4.800668 5.173421 1.106724 6.932717 6.745841 3.473938 5.262924 7.751348 6.345941 4.410300 5.071223 6.899496 7.024302 5.830017 6.699185 5.425876 5.734352 6.103907 6.793254 4.266066 4.208458 5.527400 5.451126 6.032112 0.000000 3.214957 4.362789 2.658101 4.695555 5.595727 4.236645 5.687304 4.312734 5.579455 5.303448 6.027763 3.697661 4.478220 5.058653 5.140003 2.175808 6.122955 6.177725 6.620774 1.103744 6.463303 5.983252 3.563129 5.265021 6.757064 5.147178 3.484042 4.687220 5.943727 6.437184 5.689552 6.263336 4.761155 6.106852 6.490059 6.805005 4.980403 5.135120 6.783919 6.869951 7.572069 1.785880 0.000000 2.587383 5.791942 3.367521 5.743187 7.115250 5.740284 7.386418 6.030722 7.342654 6.194691 6.987506 4.418932 4.773154 4.865579 5.532755 2.156263 5.702575 6.265479 6.352221 1.100557 7.954072 7.390609 4.903834 6.683132 8.452753 6.838280 5.269568 6.332484 7.745146 8.154655 6.280077 7.254787 5.683694 7.108302 7.198559 7.882788 4.657468 5.837694 6.123594 7.031525 7.173984 1.798107 1.806082 0.000000 C17H24N2O 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 0 248.19469999999984 AuxInfo=1/0/N:20,10,11,19,9,17,18,7,8,14,15,5,6,16,13,12,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,18.2,20.1/rA:44O1NN2CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s5;s6;s7s8;s4;s4;s3s4;s12;s13;s13;s1s3;s14;s15;s17s18;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5074045 0.2261397 0.2008686 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= 14196 NPrTT= 71368 LenC2= 12926 LenP2D= 41290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.93D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -845.324466066974 -845.391429466882 -0.066963399909 -845.018194175878 0.373235291004 -845.548383081805 -0.530188905926 -845.634396847707 -0.086013765902 -845.709386837863 -0.074989990157 -845.760020762790 -0.050633924927 -845.762123402275 -0.002102639485 -845.763090715323 -0.000967313048 -845.763164961261 -0.000074245938 -845.763169769893 -0.000004808632 -845.763267787610 -0.000098017716 -845.763264516184 0.000003271426 -845.763268635886 -0.000004119703 -845.763268599937 0.000000035950 -845.763268701797 -0.000000101860 -845.763268716169 -0.000000014373 -845.763268716730 -0.000000000560 -845.763268716742 -0.000000000013 -845.763268716800 -0.000000000058 -845.763268717 20 8.413728128703e+02 -5.171626764481e+03 1.881861063235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605164. IVT= 207038 IEndB= 207038 NGot= 4160749568 MDV= 3683863405 LenX= 3683863405 LenY= 3683801460 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= 30876 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= 4160748876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410945. 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= 30876 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= 1.29D-14 1.00D-09 XBig12= 3.33D+02 6.95D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.29D+02 2.04D+00. 132 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.66D-01 4.97D-02. 132 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 6.49D-05 5.99D-04. 67 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.15D-08 7.55D-06. 5 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 6.57D-13 6.72D-08. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.26D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 602 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.268 4.406 187.868 -1.641 12.197 168.084 389.251 -4.539 350.365 -15.259 57.493 300.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3361.800S 2017-04-30T01:19:54.000+02:00 -18.73509 -14.01066 -13.98485 -10.00000 -9.97553 -9.95193 -9.92988 -9.92025 -9.91829 -9.91793 -9.91654 -9.91534 -9.91457 -9.91370 -9.89393 -9.88983 -9.88953 -9.88800 -9.88618 -9.88431 -0.94237 -0.86312 -0.83415 -0.78601 -0.73527 -0.70331 -0.68590 -0.68437 -0.67750 -0.67013 -0.62133 -0.61051 -0.57820 -0.55970 -0.55522 -0.55241 -0.51844 -0.49389 -0.48179 -0.45922 -0.43577 -0.42638 -0.41912 -0.41058 -0.40233 -0.40158 -0.39727 -0.38641 -0.38315 -0.38014 -0.37819 -0.37499 -0.36432 -0.34858 -0.34466 -0.34166 -0.33435 -0.33386 -0.32981 -0.32223 -0.32072 -0.31421 -0.30512 -0.30006 -0.29173 -0.28337 -0.27864 -0.27164 -0.26585 -0.23740 -0.23680 -0.21945 -0.19167 -0.15887 -0.08178 -0.04859 -0.03584 -0.03297 0.06445 0.07822 0.08330 0.08888 0.09682 0.10019 0.10581 0.11110 0.11212 0.11636 0.11848 0.12716 0.12766 0.13134 0.13655 0.14042 0.14470 0.14544 0.15398 0.15933 0.16635 0.16816 0.17659 0.17796 0.18053 0.18597 0.18896 0.19532 0.19983 0.20627 0.20681 0.21144 0.21434 0.21834 0.21938 0.22848 0.23504 0.23724 0.24343 0.24854 0.24898 0.26296 0.26359 0.27445 0.28642 0.28787 0.29347 0.29849 0.30458 0.31142 0.31342 0.31909 0.33254 0.33807 0.34645 0.35081 0.35350 0.35739 0.36512 0.36563 0.37483 0.37918 0.38803 0.39337 0.39784 0.40086 0.40669 0.41454 0.41890 0.42476 0.43055 0.43741 0.44317 0.44902 0.45044 0.46387 0.47828 0.48740 0.49534 0.49840 0.50191 0.52256 0.52810 0.53920 0.54699 0.56458 0.58170 0.58816 0.59896 0.61143 0.61871 0.62900 0.64016 0.65392 0.66436 0.67484 0.68715 0.72347 0.74591 0.78382 0.80266 0.82388 0.83218 0.84034 0.86545 0.88362 0.88891 0.89804 0.91500 0.92606 0.92905 0.94309 0.96348 0.97806 0.99077 0.99605 0.99971 1.01891 1.02682 1.04390 1.04848 1.06543 1.07893 1.09358 1.10047 1.11247 1.11821 1.12646 1.13026 1.15211 1.16357 1.17157 1.18179 1.18980 1.20137 1.21464 1.23588 1.25259 1.26983 1.29551 1.32163 1.34868 1.35596 1.37091 1.40656 1.47161 1.50203 1.50887 1.61283 1.69017 22.34449 22.42289 22.48713 22.53249 22.54627 22.58981 22.59323 22.61444 22.62086 22.62741 22.63894 22.67209 22.67612 22.67869 22.68870 22.69876 22.77303 31.55554 31.57876 41.55748 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 N N 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 H H H H H -0.244354 -0.107427 0.011124 0.312665 -0.360984 -0.361412 -0.395078 -0.402953 -0.402332 -0.766785 -0.754095 -0.030754 0.338320 -0.373611 -0.387990 0.090316 -0.244124 -0.250942 -0.232865 -0.750089 0.166346 0.219239 0.217315 0.163644 0.189786 0.208263 0.208116 0.188141 0.215368 0.187870 0.229393 0.212610 0.264592 0.219802 0.233901 0.223883 0.285979 0.242980 0.235559 0.230120 0.233131 0.236981 0.247189 0.253160 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 O N N C C C C C C C C C C C C C C C C C -0.244354 -0.107427 0.011124 0.312665 0.024601 0.019547 0.002971 -0.006696 0.000906 -0.060190 -0.076509 -0.030754 0.338320 -0.087632 -0.145010 0.090316 -0.008564 -0.020822 0.000266 -0.012759 0.00000 4.93938290e-01 -1.52801494e+00 -8.42958565e-01 2.37267827e+02 4.40619696e+00 1.87868153e+02 -1.64131012e+00 1.21967842e+01 1.68084005e+02 -18.0101 -0.0007 -0.0005 -0.0002 1.6325 7.6337 17.5767 39.7904 45.8792 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 16.9359 38.5232 45.7493 50.4871 68.8172 77.8510 91.6293 102.9514 128.6997 151.1560 180.1372 208.5449 223.6548 237.4656 247.4794 258.9185 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