Gaussian 09 GINC-KIMIK2025 CBGUSER 000053264 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,15,12,13,9,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s10;s11s12;s13;s12;s15s16;s13;s15;s18;s19s20;s4;s5;s6;s8;s11;s2;s14;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3390.inp" -scrdir="/scratch/" chk=000053264.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000053264 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 4 5 6 27 8 29 5 6 22 7 23 8 24 9 10 9 25 11 12 13 14 26 14 16 15 18 28 17 19 17 30 31 20 32 21 33 21 34 35 1.4281 1.438 1.4272 0.9726 1.4302 0.9727 1.5072 1.4907 1.081 1.5146 1.0869 1.5352 1.0974 1.4299 1.4573 1.5259 1.0974 1.3927 1.4264 1.4719 1.3831 1.0864 1.397 1.3949 1.4257 1.4215 1.0894 1.389 1.4064 1.3838 1.0893 1.0885 1.4011 1.081 1.3871 1.089 1.3811 1.0862 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 9 3 3 3 6 6 9 7 7 8 7 7 12 9 9 14 10 10 14 10 10 15 11 11 12 13 13 17 12 12 17 15 15 16 13 13 20 15 15 21 18 18 21 19 19 20 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 29 6 22 6 22 22 7 23 7 23 23 4 8 24 8 24 24 9 10 10 6 9 25 9 25 25 8 11 11 12 13 13 14 26 26 14 16 16 15 18 18 12 28 28 17 19 19 17 30 30 16 31 31 20 32 32 21 33 33 21 34 34 20 35 35 107.4865 107.3905 115.1617 118.6588 118.051 118.5567 115.7482 117.4249 118.489 119.5286 113.771 116.7259 108.4414 109.4103 106.9941 110.4473 111.2283 110.2261 116.4121 122.8818 120.6499 107.4024 110.0982 107.2352 112.9488 110.7435 108.2661 120.6185 119.9996 119.3087 115.7465 127.8468 116.4051 120.1474 121.2953 118.5535 121.9926 121.5844 116.4209 119.711 126.0874 114.1935 121.2944 117.8662 120.8393 120.4169 121.9385 117.6425 121.2366 120.8916 117.8707 120.5793 121.0881 118.3268 123.6053 121.8705 114.5128 121.2131 120.6326 118.153 120.0563 119.813 120.1298 118.9618 120.4651 120.5691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 29 29 29 6 6 22 22 1 1 1 5 5 5 22 22 22 1 1 4 4 23 23 2 2 2 4 4 4 24 24 24 5 5 10 10 5 5 9 9 3 3 6 6 25 25 7 7 8 8 7 7 13 13 7 7 12 12 9 9 26 26 10 10 16 16 10 10 14 14 10 10 18 18 10 10 15 15 13 13 19 19 13 13 17 17 12 12 30 30 13 13 32 32 15 15 33 33 18 18 34 34 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 4 8 24 6 9 25 7 23 7 23 2 8 24 2 8 24 2 8 24 9 10 9 10 9 10 3 9 25 3 9 25 3 9 25 8 11 8 11 12 13 12 13 7 11 7 11 7 11 14 26 14 26 14 16 14 16 15 18 15 18 12 28 12 28 11 28 11 28 17 30 17 30 17 19 17 19 20 32 20 32 16 31 16 31 21 33 21 33 15 31 15 31 21 34 21 34 20 35 20 35 19 35 19 35 63.3613 -176.1116 -56.7065 -58.0938 178.5534 60.975 -1.8231 -146.3368 146.4339 1.9203 -135.7544 104.3645 -18.3639 157.9504 38.0693 -84.6591 8.8173 -111.0638 126.2078 -87.5105 95.2047 -20.6594 162.0558 122.8419 -54.4429 66.1483 -172.2658 -50.6428 -174.5557 -52.9697 68.6533 -51.2437 70.3422 -168.0348 4.2117 -172.6567 -178.4388 4.6929 172.4933 -7.0266 -4.6799 175.8002 153.0115 -30.0987 32.9598 -150.1505 -90.0506 86.8391 -1.9787 177.3028 -178.8881 0.3935 2.2103 -177.2361 -178.213 2.3406 176.5796 -4.524 -2.9376 175.9588 -0.5502 179.6002 -179.8513 0.2992 0.3662 -179.7888 179.8395 -0.3154 -0.2753 179.3382 -179.751 -0.1374 1.5353 -179.0076 -177.487 1.9702 179.2514 -2.0438 -1.7995 176.9054 0.6296 179.7392 -178.8503 0.2593 -0.9137 179.5124 178.5579 -1.016 -1.3023 179.5639 179.0728 -0.0609 0.5197 -179.825 -178.2714 1.3838 -0.5067 -179.7781 179.0774 -0.1939 0.7014 179.972 -178.9527 0.3179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10646 LenP2D= 35017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00405 0.00834 0.01027 0.01139 0.01271 0.01408 0.01544 0.01667 0.01868 0.01928 0.01959 0.01999 0.02041 0.02075 0.02128 0.02185 0.02199 0.02211 0.02224 0.02236 0.02252 0.02262 0.02281 0.02300 0.02523 0.02619 0.03392 0.04599 0.04999 0.05379 0.06281 0.06711 0.07413 0.10327 0.12627 0.14225 0.14603 0.15605 0.15854 0.15992 0.15995 0.15997 0.15998 0.16005 0.16052 0.16095 0.16219 0.16488 0.17022 0.19846 0.21945 0.22245 0.22476 0.22683 0.22944 0.23815 0.24283 0.24636 0.24738 0.25065 0.26398 0.28373 0.28830 0.29398 0.30060 0.31767 0.32990 0.33984 0.34172 0.34887 0.34901 0.34924 0.34994 0.35131 0.35253 0.35289 0.35419 0.35530 0.35863 0.35979 0.36797 0.38215 0.39440 0.40343 0.40625 0.41489 0.42972 0.44848 0.44974 0.45429 0.45537 0.46175 0.46958 0.47453 0.47962 0.49195 0.52567 0.52808 0.62461 RFO step: Lambda=-2.94492152D-07. 1 2 0.00104507 0.00000079 0.00000079 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.84183 2.93200 2.78450 1.86913 2.76233 1.87680 2.82826 2.88296 2.07540 2.82507 2.07267 2.90821 2.09436 2.68274 2.73098 2.88375 2.10719 2.68063 2.73529 2.78616 2.63720 2.06433 2.69607 2.73104 2.73854 2.71062 2.07171 2.72975 2.69991 2.60359 2.07144 2.07153 2.65181 2.05985 2.64389 2.07236 2.68626 2.07035 2.07001 1.91819 1.85413 2.02575 2.01215 2.04275 2.08675 2.02086 2.07281 1.93996 2.08814 2.06424 2.03722 1.97060 1.83696 1.94021 1.88490 1.91537 1.91299 2.03179 2.14261 2.10510 1.93248 1.90864 1.90896 1.93399 1.86707 1.91217 2.10152 2.10906 2.07174 2.04500 2.18077 2.05726 2.08381 2.07018 2.12884 2.10040 2.10549 2.07702 2.07483 2.16798 2.03944 2.11634 2.09769 2.06911 2.10033 2.09887 2.08308 2.11228 2.06192 2.10870 2.10409 2.06834 2.11007 2.12349 2.10352 2.05423 2.11481 2.06776 2.10040 2.10816 2.08218 2.09266 2.07769 2.10460 2.10037 1.35429 -2.87687 -0.80710 -0.85002 -2.98593 1.20322 -0.01624 -2.69217 2.57249 -0.10344 -2.30922 1.95033 -0.13421 2.74136 0.71773 -1.36681 0.13180 -1.89183 2.30681 -1.60417 1.62915 -0.40366 2.82967 2.27928 -0.77058 1.03412 -3.12803 -1.04459 -3.13987 -1.01882 1.06461 -1.05382 1.06722 -3.13253 0.06220 -3.03439 3.11416 0.01758 2.94331 -0.17928 -0.10281 3.05779 2.79932 -0.38633 0.66431 -2.52134 -1.39180 1.70573 0.06104 -3.10860 -3.03630 0.07724 0.11329 -3.00253 -3.04592 0.12145 2.95675 -0.23286 -0.16572 2.92785 -0.05027 3.08076 3.12035 -0.03180 -0.03878 3.11321 3.07746 -0.05374 0.00210 3.11842 -3.11406 0.00226 0.09254 -3.09534 -3.00455 0.09076 3.11225 -0.09787 -0.07646 2.99660 0.03274 3.13485 -3.06299 0.03912 -0.03963 3.12413 3.05614 -0.06329 -0.08134 3.10068 3.08619 -0.01497 0.00951 3.13088 -3.06542 0.05596 -0.02993 -3.13720 3.08909 -0.01818 0.04548 -3.13035 -3.07577 0.03158 -0.00006 -0.00006 0.00006 0.00000 0.00010 0.00002 -0.00002 -0.00006 -0.00001 0.00007 0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00007 -0.00006 -0.00007 -0.00005 -0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 0.00004 0.00001 -0.00005 0.00004 0.00000 0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00001 -0.00005 0.00003 0.00001 -0.00007 0.00006 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00004 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 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0.00008 -0.00009 0.00001 -0.00014 0.00014 0.00007 -0.00005 -0.00002 -0.00009 0.00009 -0.00001 0.00282 0.00219 0.00240 -0.00056 -0.00050 -0.00082 -0.00008 0.00000 -0.00060 -0.00053 0.00078 0.00102 0.00104 0.00054 0.00078 0.00080 0.00090 0.00114 0.00116 -0.00069 -0.00029 -0.00068 -0.00029 -0.00065 -0.00026 -0.00064 -0.00050 -0.00040 -0.00097 -0.00083 -0.00073 -0.00082 -0.00068 -0.00058 0.00058 0.00064 0.00021 0.00026 -0.00112 -0.00008 -0.00069 0.00035 0.00025 0.00019 0.00024 0.00018 0.00036 0.00031 0.00025 0.00006 0.00030 0.00012 0.00063 0.00050 -0.00033 -0.00046 -0.00079 -0.00032 0.00026 0.00073 -0.00031 -0.00048 -0.00012 -0.00029 -0.00014 0.00002 -0.00001 0.00015 0.00025 -0.00005 0.00013 -0.00018 0.00015 0.00019 -0.00028 -0.00025 -0.00029 -0.00073 0.00017 -0.00027 -0.00038 -0.00030 -0.00042 -0.00034 0.00026 0.00017 0.00030 0.00021 0.00018 0.00011 0.00050 0.00043 -0.00009 0.00019 0.00033 0.00061 -0.00018 0.00000 -0.00009 0.00009 0.00009 -0.00008 -0.00019 -0.00036 -0.00047 -0.00011 0.00017 0.00002 0.00019 0.00009 -0.00015 -0.00010 0.00003 0.00020 0.00005 0.00003 -0.00006 0.00002 -0.00001 0.00014 -0.00002 0.00014 0.00000 -0.00009 -0.00006 -0.00005 0.00002 0.00005 0.00002 -0.00003 0.00001 0.00004 0.00002 -0.00010 0.00000 -0.00001 -0.00001 -0.00003 -0.00007 0.00002 0.00001 0.00001 -0.00004 -0.00015 -0.00016 0.00046 0.00027 0.00011 0.00016 -0.00061 0.00048 -0.00004 -0.00003 0.00026 -0.00032 -0.00013 0.00014 0.00007 -0.00058 0.00042 0.00004 -0.00046 0.00033 0.00008 0.00000 0.00008 -0.00010 -0.00014 -0.00012 0.00028 0.00010 0.00001 -0.00011 -0.00013 0.00009 0.00003 -0.00012 -0.00004 0.00016 0.00008 0.00011 -0.00018 -0.00001 0.00019 -0.00016 0.00006 0.00018 -0.00024 0.00011 0.00011 -0.00021 -0.00003 -0.00026 0.00028 -0.00004 -0.00025 0.00029 0.00007 0.00018 -0.00027 0.00007 -0.00023 0.00016 0.00011 -0.00012 0.00001 -0.00016 0.00010 0.00006 0.00343 0.00275 0.00292 -0.00079 -0.00067 -0.00100 -0.00001 0.00029 -0.00086 -0.00056 0.00083 0.00110 0.00115 0.00052 0.00078 0.00083 0.00110 0.00136 0.00142 -0.00087 -0.00026 -0.00086 -0.00024 -0.00100 -0.00039 -0.00036 -0.00036 -0.00017 -0.00073 -0.00073 -0.00054 -0.00055 -0.00054 -0.00035 0.00083 0.00074 0.00025 0.00016 -0.00083 0.00006 -0.00017 0.00072 0.00002 0.00010 0.00005 0.00014 0.00011 0.00020 0.00002 -0.00012 -0.00006 -0.00021 0.00001 -0.00018 -0.00082 -0.00100 0.00016 0.00079 0.00106 0.00169 -0.00019 -0.00048 -0.00004 -0.00033 0.00017 0.00046 0.00036 0.00064 0.00020 -0.00007 0.00002 -0.00026 -0.00032 -0.00005 -0.00091 -0.00064 -0.00018 -0.00049 0.00044 0.00013 -0.00050 -0.00025 -0.00078 -0.00053 0.00047 0.00026 0.00075 0.00054 0.00058 0.00033 0.00086 0.00062 -0.00004 0.00025 0.00024 0.00053 -0.00006 0.00006 0.00015 0.00027 -0.00015 -0.00027 -0.00044 -0.00056 2.84136 2.93189 2.78467 1.86914 2.76252 1.87689 2.82811 2.88286 2.07543 2.82527 2.07272 2.90824 2.09431 2.68276 2.73097 2.88389 2.10717 2.68078 2.73528 2.78606 2.63714 2.06428 2.69609 2.73109 2.73857 2.71059 2.07172 2.72980 2.69993 2.60350 2.07144 2.07152 2.65180 2.05982 2.64382 2.07238 2.68628 2.07036 2.06998 1.91803 1.85397 2.02622 2.01242 2.04286 2.08690 2.02025 2.07329 1.93991 2.08810 2.06450 2.03690 1.97047 1.83710 1.94028 1.88432 1.91579 1.91303 2.03133 2.14294 2.10519 1.93248 1.90871 1.90886 1.93386 1.86695 1.91245 2.10163 2.10908 2.07163 2.04488 2.18086 2.05729 2.08369 2.07014 2.12900 2.10048 2.10560 2.07683 2.07482 2.16817 2.03928 2.11640 2.09787 2.06886 2.10043 2.09898 2.08287 2.11226 2.06165 2.10899 2.10405 2.06809 2.11036 2.12356 2.10370 2.05396 2.11488 2.06753 2.10057 2.10827 2.08207 2.09268 2.07753 2.10471 2.10043 1.35772 -2.87412 -0.80419 -0.85081 -2.98660 1.20222 -0.01625 -2.69188 2.57163 -0.10400 -2.30839 1.95143 -0.13306 2.74188 0.71851 -1.36598 0.13290 -1.89047 2.30823 -1.60504 1.62890 -0.40452 2.82942 2.27828 -0.77097 1.03376 -3.12838 -1.04476 -3.14060 -1.01955 1.06407 -1.05436 1.06668 -3.13288 0.06302 -3.03365 3.11441 0.01774 2.94248 -0.17922 -0.10298 3.05851 2.79933 -0.38623 0.66437 -2.52120 -1.39169 1.70593 0.06106 -3.10872 -3.03636 0.07704 0.11330 -3.00271 -3.04674 0.12044 2.95691 -0.23208 -0.16466 2.92954 -0.05046 3.08028 3.12031 -0.03214 -0.03860 3.11367 3.07782 -0.05310 0.00230 3.11835 -3.11405 0.00201 0.09222 -3.09539 -3.00546 0.09012 3.11207 -0.09835 -0.07603 2.99674 0.03223 3.13459 -3.06377 0.03859 -0.03916 3.12438 3.05688 -0.06276 -0.08077 3.10102 3.08706 -0.01434 0.00947 3.13113 -3.06518 0.05648 -0.02999 -3.13714 3.08924 -0.01791 0.04533 -3.13062 -3.07622 0.03102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000024 0.006992 0.001045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.460298e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 4 5 6 27 8 29 5 6 22 7 23 8 24 9 10 9 25 11 12 13 14 26 14 16 15 18 28 17 19 17 30 31 20 32 21 33 21 34 35 1.5038 1.5515 1.4735 0.9891 1.4618 0.9932 1.4967 1.5256 1.0983 1.495 1.0968 1.539 1.1083 1.4196 1.4452 1.526 1.1151 1.4185 1.4475 1.4744 1.3955 1.0924 1.4267 1.4452 1.4492 1.4344 1.0963 1.4445 1.4287 1.3778 1.0962 1.0962 1.4033 1.09 1.3991 1.0966 1.4215 1.0956 1.0954 -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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 9 3 3 3 6 6 9 7 7 8 7 7 12 9 9 14 10 10 14 10 10 15 11 11 12 13 13 17 12 12 17 15 15 16 13 13 20 15 15 21 18 18 21 19 19 20 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 29 6 22 6 22 22 7 23 7 23 23 4 8 24 8 24 24 9 10 10 6 9 25 9 25 25 8 11 11 12 13 13 14 26 26 14 16 16 15 18 18 12 28 28 17 19 19 17 30 30 16 31 31 20 32 32 21 33 33 21 34 34 20 35 35 109.904 106.2336 116.0672 115.2879 117.0407 119.5618 115.7869 118.7632 111.1514 119.6415 118.2721 116.7241 112.9071 105.2502 111.1658 107.9969 109.7428 109.6062 116.4129 122.7625 120.6136 110.7232 109.3568 109.3754 110.8097 106.9754 109.5593 120.4085 120.8405 118.702 117.1701 124.9488 117.8726 119.3935 118.6127 121.9735 120.3438 120.6358 119.0042 118.8793 124.216 116.8512 121.2574 120.1889 118.551 120.3399 120.2562 119.3515 121.0249 118.1391 120.8199 120.5554 118.5072 120.898 121.6671 120.523 117.6984 121.1697 118.4738 120.3443 120.7889 119.3002 119.9009 119.0432 120.585 120.3425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 27 27 27 29 29 29 6 6 22 22 1 1 1 5 5 5 22 22 22 1 1 4 4 23 23 2 2 2 4 4 4 24 24 24 5 5 10 10 5 5 9 9 3 3 6 6 25 25 7 7 8 8 7 7 13 13 7 7 12 12 9 9 26 26 10 10 16 16 10 10 14 14 10 10 18 18 10 10 15 15 13 13 19 19 13 13 17 17 12 12 30 30 13 13 32 32 15 15 33 33 18 18 34 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 4 8 24 6 9 25 7 23 7 23 2 8 24 2 8 24 2 8 24 9 10 9 10 9 10 3 9 25 3 9 25 3 9 25 8 11 8 11 12 13 12 13 7 11 7 11 7 11 14 26 14 26 14 16 14 16 15 18 15 18 12 28 12 28 11 28 11 28 17 30 17 30 17 19 17 19 20 32 20 32 16 31 16 31 21 33 21 33 15 31 15 31 21 34 21 34 20 35 20 35 19 35 19 77.5952 -164.8327 -46.2437 -48.7025 -171.081 68.9396 -0.9303 -154.2498 147.3928 -5.9267 -132.3085 111.7459 -7.6895 157.0685 41.1229 -78.3125 7.5518 -108.3939 132.1708 -91.9123 93.3436 -23.128 162.1279 130.593 -44.1511 59.2506 -179.2227 -59.8506 -179.9011 -58.3744 60.9977 -60.3794 61.1474 -179.4805 3.5635 -173.8577 178.4283 1.0071 168.6393 -10.272 -5.8905 175.1983 160.389 -22.1353 38.0623 -144.462 -79.7445 97.7312 3.4972 -178.1099 -173.9672 4.4257 6.491 -172.0322 -174.5185 6.9583 169.4091 -13.342 -9.4952 167.7537 -2.8803 176.5146 178.7829 -1.8222 -2.2218 178.3737 176.3254 -3.0792 0.1201 178.6724 -178.4227 0.1296 5.3022 -177.3497 -172.148 5.2001 178.319 -5.6073 -4.3811 171.6927 1.8757 179.6135 -175.4963 2.2415 -2.2705 178.9993 175.1038 -3.6265 -4.6606 177.6561 176.8258 -0.8575 0.5448 179.3863 -175.6355 3.206 -1.7148 -179.7483 176.9918 -1.0416 2.6057 -179.3559 -176.2289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,15,12,13,9,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s10;s11s12;s13;s12;s15s16;s13;s15;s18;s19s20;s4;s5;s6;s8;s11;s2;s14;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.537037 0.000000 4.534020 2.851166 0.000000 1.428081 2.367559 3.711877 0.000000 1.438024 3.737437 4.227156 1.507180 0.000000 2.464145 1.427222 2.390774 1.490736 2.570417 0.000000 2.523539 4.304197 3.715151 2.610699 1.514595 2.954988 0.000000 3.406151 2.418728 1.430204 2.485613 2.882807 1.535231 2.568195 0.000000 3.322676 3.783965 2.423582 2.930726 2.503071 2.551895 1.429906 1.525913 0.000000 3.495716 5.748135 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0.75178 0.56482 0.93773 0.94355 0.75721 0.10851 0.17325 0.24396 1.17426 0.81374 0.75884 0.38288 0.93243 0.94448 0.77811 -0.32035 -0.12199 0.20090 1.17432 0.81390 0.74936 0.56870 0.93462 0.94673 0.76230 0.11268 0.19855 0.24871 1.17432 0.81390 0.74959 0.57500 0.95079 0.93489 0.75963 0.22881 0.09955 0.24455 1.17433 0.81391 0.75202 0.56585 0.95358 0.92481 0.75250 0.12973 0.05195 0.24397 1.17434 0.81395 0.75168 0.55695 0.93238 0.93899 0.76340 0.14055 0.13813 0.24822 1.17435 0.81405 0.75331 0.52057 0.92604 0.94776 0.75963 -0.01194 0.16329 0.24438 1.17435 0.81407 0.75441 0.52345 0.94508 0.93822 0.75480 0.09983 0.00418 0.23796 0.52089 0.22463 0.52056 0.21026 0.51488 0.20826 0.51800 0.23876 0.51595 0.20231 0.49448 0.14823 0.51984 0.23416 0.49034 0.14258 0.52019 0.23588 0.52032 0.23682 0.52513 0.19840 0.52007 0.23465 0.52035 0.24389 0.52129 0.24137 -0.0507 -1.0462 -1.3823 1.7343 -104.9034 -108.3928 -125.8686 8.9514 0.9074 1.1635 8.1515 4.6621 -12.8137 8.9514 0.9074 1.1635 37.0884 9.3174 -0.5952 5.0880 -36.3506 16.8076 -12.6140 -3.7937 -5.2386 12.9234 -5252.0084 -1962.5657 -194.5880 99.2099 -74.7096 62.3762 16.5596 -2.9303 -6.2326 -1139.4913 -1054.2441 -425.7766 -73.1813 1.2370 17.4683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,15,12,13,9,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s10;s11s12;s13;s12;s15s16;s13;s15;s18;s19s20;s4;s5;s6;s8;s11;s2;s14;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.708477 0.000000 4.763951 2.806208 0.000000 1.503833 2.499724 3.785566 0.000000 1.551546 3.831165 4.265819 1.496651 0.000000 2.570070 1.473495 2.469249 1.525599 2.577497 0.000000 2.621917 4.333562 3.745686 2.586120 1.494962 2.930273 0.000000 3.538072 2.394269 1.461762 2.479243 2.858351 1.538959 2.556797 0.000000 3.440403 3.769024 2.438070 2.912819 2.477592 2.523051 1.419644 1.526016 0.000000 3.558352 5.764263 4.905438 3.909183 2.581037 4.336141 1.445172 3.889055 2.488670 0.000000 4.752918 4.867432 2.741674 4.326614 3.798072 3.757016 2.468272 2.533804 1.418529 2.882996 0.000000 4.868169 6.529821 5.039155 5.051655 3.861475 5.153931 2.468608 4.356189 2.832777 1.447451 2.459520 0.000000 3.804270 6.732528 6.266798 4.544176 3.106998 5.307398 2.589100 5.145407 3.869395 1.474372 4.353268 2.502855 0.000000 5.328156 6.135930 4.132364 5.198174 4.317009 4.901732 2.832226 3.814687 2.429606 2.493409 1.395546 1.426700 3.817675 0.000000 5.238519 8.128404 7.414904 5.980987 4.525280 6.695902 3.870568 6.390794 5.001281 2.517481 5.172117 2.858778 1.449175 4.284847 0.000000 6.036719 7.966539 6.434764 6.372704 5.072523 6.577354 3.801738 5.794832 4.274542 2.513100 3.763207 1.445204 2.877950 2.474588 2.451205 0.000000 6.191686 8.647629 7.462522 6.749117 5.327932 7.219266 4.328359 6.640460 5.143475 2.893635 4.913754 2.457511 2.510296 3.741935 1.444522 1.377762 0.000000 3.207153 6.643158 6.768314 4.251522 2.959559 5.294766 3.120989 5.523938 4.524743 2.570931 5.324544 3.841634 1.434400 5.044737 2.456705 4.300525 3.787259 0.000000 5.976246 9.182797 8.724229 6.884869 5.449774 7.771952 5.073159 7.627632 6.309257 3.830639 6.579930 4.286726 2.495568 5.712177 1.428728 3.741632 2.480151 2.819621 0.000000 4.313989 7.895208 8.166438 5.453141 4.242358 6.597867 4.516661 6.906699 5.923665 3.850309 6.679154 4.973303 2.477930 6.277783 2.828968 5.121683 4.269564 1.403279 2.430871 0.000000 5.613140 9.092811 9.061679 6.675557 5.346870 7.742749 5.342864 7.857663 6.704082 4.357169 7.231342 5.165872 2.883975 6.571555 2.463305 4.909174 3.769182 2.456020 1.399084 1.421510 0.000000 2.208776 2.607577 4.450308 1.098255 2.251225 2.234141 3.522569 3.190356 3.839541 4.802919 5.246409 5.979675 5.310617 6.143435 6.727243 7.266303 7.570590 4.866198 7.525335 5.929599 7.194643 0.000000 2.199633 4.626546 5.191763 2.235626 1.096810 3.533649 2.216444 3.744170 3.325670 2.898706 4.548146 4.229039 3.041322 4.886780 4.354117 5.254626 5.294227 2.714195 5.099809 3.807889 4.886380 2.559954 0.000000 2.584129 2.139809 2.728347 2.167501 2.993356 1.108289 3.131075 2.177464 2.775725 4.371854 3.838765 5.137180 5.297488 4.895977 6.657306 6.523249 7.165856 5.270266 7.720384 6.553673 7.691355 3.017412 4.048388 0.000000 3.982877 2.589856 2.112264 2.682996 3.063078 2.147985 2.999730 1.115079 2.170594 4.311848 3.108584 4.803445 5.506643 4.309524 6.724040 6.190424 6.990243 5.863104 7.924873 7.201330 8.137684 3.065745 3.691347 3.075021 0.000000 5.511743 4.904995 2.325893 4.908626 4.642066 4.047603 3.444975 2.702747 2.165573 3.974511 1.092395 3.460255 5.444189 2.180685 6.238332 4.653425 5.886167 6.388926 7.653360 7.754361 8.321634 5.767889 5.438290 4.130082 3.243923 0.000000 3.792440 0.989098 3.615964 2.838609 4.279126 2.035155 4.930061 3.262103 4.517967 6.326494 5.645190 7.182254 7.171313 6.870809 8.596402 8.602745 9.211138 6.918932 9.570358 8.096223 9.364270 2.834328 5.059815 2.342957 3.548435 5.714767 0.000000 6.410058 7.028658 4.763599 6.264549 5.411130 5.867202 3.928163 4.693519 3.427705 3.476379 2.165199 2.175415 4.675209 1.096300 4.884447 2.669094 4.044078 5.981538 6.280919 7.140177 7.281143 7.202446 5.954234 5.825171 5.157090 2.525539 7.782336 0.000000 5.050947 2.309053 0.993159 3.944666 4.726334 2.527046 4.471435 1.983635 3.276537 5.733082 3.728160 5.982036 7.033681 5.120433 8.249337 7.393492 8.380761 7.397248 9.517661 8.776418 9.759480 4.427483 5.633134 2.858412 2.396711 3.287894 3.069097 5.752564 0.000000 6.996649 8.623890 6.799013 7.236588 6.008188 7.284121 4.651286 6.355382 4.867408 3.490142 4.061049 2.187331 3.973371 2.668792 3.452640 1.096160 2.155764 5.393936 4.631401 6.187734 5.881610 8.145822 6.240555 7.214145 6.748867 4.765847 9.303049 2.393452 7.784876 0.000000 7.239044 9.742038 8.494614 7.830680 6.395335 8.314970 5.422047 7.711493 6.208206 3.989211 5.883602 3.458134 3.491459 4.629193 2.190851 2.156624 1.096208 4.643336 2.683230 4.874692 4.078317 8.632186 6.297613 8.249075 8.039932 6.804658 10.306807 4.742803 9.427453 2.502324 0.000000 2.190120 5.774272 6.240792 3.370337 2.297248 4.488822 2.859333 4.965230 4.211515 2.832904 5.229884 4.237744 2.198601 5.233494 3.455293 4.978575 4.686023 1.090025 3.905797 2.139935 3.424878 3.958583 2.204456 4.458757 5.332760 6.230416 5.964250 6.254377 6.763019 6.054854 5.615574 0.000000 7.060931 10.205599 9.591482 7.942093 6.490515 8.785212 6.014524 8.550918 7.175809 4.692334 7.294941 4.892564 3.478653 6.286931 2.176665 4.050111 2.676847 3.915894 1.096646 3.431582 2.170325 8.589251 6.132598 8.724101 8.837386 8.339602 10.620038 6.703762 10.423033 4.752671 2.411442 5.001332 0.000000 4.405305 8.069162 8.683670 5.629149 4.621236 6.872645 5.173995 7.390174 6.575433 4.730291 7.465830 5.948764 3.461994 7.195479 3.923754 6.189653 5.362764 2.162005 3.423800 1.095584 2.184882 5.967314 4.144980 6.820657 7.667724 8.516615 8.154068 8.104237 9.202161 7.261627 5.949328 2.446713 4.339070 0.000000 6.502256 10.056386 10.134657 7.610424 6.330277 8.735935 6.416556 8.913018 7.788678 5.452363 8.326045 6.231450 3.979279 7.644912 3.457925 5.875443 4.649549 3.446628 2.171849 2.189479 1.095404 8.058993 5.805222 8.677296 9.172029 9.416206 10.282351 8.322582 10.813893 6.794915 4.769381 4.321123 2.510524 2.521203 0.000000 0.6074197 0.2251780 0.1667970 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= 230 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10651 LenP2D= 35001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.464602393394 -918.535488262362 -0.070885868968 -918.700066283628 -0.164578021267 -918.724915853528 -0.024849569900 -918.736976148818 -0.012060295290 -918.739590294868 -0.002614146050 -918.739627656297 -0.000037361429 -918.739645142202 -0.000017485905 -918.739706562523 -0.000061420320 -918.739706609171 -0.000000046648 -918.739706936030 -0.000000326859 -918.739707149767 -0.000000213737 -918.739707165137 -0.000000015370 -918.739707165635 -0.000000000498 -918.739707165743 -0.000000000108 -918.739707165764 -0.000000000021 -918.739707165770 -0.000000000006 -918.739707166 17 9.155935384946e+02 -5.329207209141e+03 1.901766477951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99340409e-02 -4.11603399e-01 -5.43846521e-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 8 8 8 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 0.028685752 -0.045797227 0.046786280 -0.030620652 0.010315107 -0.016227142 0.001952984 0.027689018 0.012428911 -0.001454174 0.020107851 -0.014943879 -0.003518205 0.036255640 -0.023624244 0.011500300 0.003764169 -0.000581227 0.001815034 -0.003586912 -0.001864446 0.004142854 -0.007849299 0.002657914 0.004394682 -0.027352342 -0.001531482 -0.012458663 -0.013060962 -0.002947379 -0.004807638 0.018460507 0.002536201 -0.009400374 -0.001413882 0.000827704 -0.010853276 -0.013437389 -0.001748703 -0.018688932 0.010095077 -0.000960359 0.005655692 -0.011919555 -0.001216587 0.045420040 0.007451700 0.002413075 -0.008475004 0.047531805 0.001595854 -0.009111857 -0.012426285 -0.001238562 0.013879898 -0.009297691 0.000464577 -0.023765765 -0.008355717 -0.000919898 0.024380126 0.007095853 0.000509724 -0.003212761 -0.011083556 -0.005837292 0.011615727 -0.005886864 -0.001103389 0.010364402 0.006397432 0.006860609 -0.000448656 -0.009066861 -0.011591195 -0.007292973 -0.001233690 0.001746579 -0.007593723 -0.012597029 0.005941582 0.004993709 0.003471387 -0.000061085 -0.015955409 -0.005048168 -0.000244354 -0.004179880 0.004645933 0.000249628 0.006090315 -0.000865184 -0.000001897 -0.009361177 -0.000370267 0.000959569 0.001726959 0.006533289 0.000341536 -0.001939119 -0.006041991 0.000243570 0.006519765 -0.003123897 0.000079810 0.047531805 0.013986645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.771230478642 -918.771287270399 -0.000056791757 -918.771286863445 0.000000406954 -918.771370663335 -0.000083799890 -918.771370556135 0.000000107200 -918.771371133411 -0.000000577276 -918.771371280856 -0.000000147445 -918.771371288495 -0.000000007639 -918.771371288920 -0.000000000424 -918.771371289008 -0.000000000088 -918.771371289038 -0.000000000030 -918.771371289 11 9.143097324819e+02 -5.306022952360e+03 1.891025051828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 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 -18.787065 -18.780088 -18.763508 -9.970846 -9.966720 -9.966049 -9.965827 -9.928399 -9.927095 -9.924721 -9.923132 -9.920410 -9.918914 -9.909957 -9.908445 -9.908019 -9.907739 -9.906898 -9.905573 -9.904114 -9.901472 -0.968919 -0.955602 -0.930583 -0.807097 -0.779475 -0.748034 -0.719900 -0.711737 -0.684839 -0.667462 -0.654812 -0.628767 -0.592609 -0.576500 -0.561121 -0.554282 -0.536076 -0.513417 -0.499901 -0.480699 -0.470673 -0.463967 -0.443879 -0.437529 -0.434039 -0.419522 -0.409468 -0.396167 -0.391739 -0.383828 -0.379891 -0.368734 -0.362762 -0.359944 -0.348836 -0.345244 -0.331325 -0.322805 -0.320505 -0.309408 -0.303065 -0.296004 -0.286260 -0.279180 -0.273910 -0.255978 -0.250450 -0.239315 -0.230923 -0.219026 -0.206959 -0.193374 -0.077612 -0.068478 -0.034143 -0.016517 0.012318 0.018559 0.023341 0.046486 0.064627 0.085575 0.086812 0.103320 0.108312 0.111653 0.119659 0.125287 0.126762 0.129942 0.135257 0.137687 0.149382 0.155713 0.159908 0.170582 0.177223 0.188335 0.192610 0.202741 0.207699 0.213872 0.219243 0.228941 0.229373 0.242247 0.248968 0.252965 0.262246 0.265047 0.271564 0.282889 0.292331 0.296406 0.302040 0.308486 0.316727 0.322138 0.325322 0.330224 0.338171 0.340669 0.345637 0.347318 0.359753 0.364264 0.365678 0.369662 0.371490 0.375019 0.381953 0.386465 0.388942 0.394613 0.403716 0.405898 0.408003 0.415184 0.424066 0.425836 0.429181 0.441477 0.447681 0.454222 0.472414 0.476241 0.485917 0.497009 0.509727 0.514367 0.520403 0.535469 0.543557 0.561963 0.575996 0.582146 0.588565 0.599787 0.611215 0.615382 0.627098 0.642041 0.643289 0.656580 0.667452 0.696377 0.708239 0.715168 0.726435 0.743412 0.765048 0.778882 0.781485 0.799593 0.810494 0.839411 0.843827 0.881909 0.884858 0.904557 0.911245 0.925054 0.938630 0.951344 0.952643 0.968394 0.979695 0.984852 0.989670 1.001813 1.012484 1.031118 1.041189 1.067110 1.103895 1.117246 1.132015 1.138164 1.168412 1.183404 1.199124 1.221724 1.237617 1.254727 1.271555 1.299313 1.323935 1.341697 1.402235 1.412794 1.433309 1.472634 1.498476 1.664371 1.706525 1.762920 22.262736 22.457394 22.473522 22.514752 22.566299 22.586636 22.591135 22.593396 22.629255 22.649388 22.656396 22.690712 22.695906 22.747508 22.768812 22.780215 22.793323 22.815598 41.481077 41.500379 41.539325 29.118347 29.118025 29.118161 15.958034 15.958095 15.955879 15.955195 15.953734 15.953006 15.953160 15.953979 15.953260 15.953471 15.953563 15.953003 15.954125 15.955121 15.954343 15.955289 15.953354 15.953332 2.266753 2.460643 2.609565 1.491177 1.527367 1.585775 1.632753 1.597907 1.683519 1.709729 1.666044 1.895904 1.571182 1.610528 1.533884 1.557579 1.402284 1.564051 1.327391 1.466385 1.322769 1.303380 1.412410 1.647460 1.322977 1.363563 1.463358 1.400199 1.450254 1.328762 1.477059 1.429814 1.393560 1.226022 1.446748 1.564390 1.537111 1.297783 1.302609 1.953068 1.810794 1.567811 1.701843 1.254939 1.808002 1.140233 2.184338 1.425802 2.201011 2.085809 1.328531 1.307559 1.499992 1.437810 1.523525 1.498005 1.647623 1.667753 2.051122 1.920507 1.716623 1.682900 1.633001 1.301624 1.254551 1.384590 1.219029 1.714264 1.446452 1.324282 1.295875 1.517233 1.806972 1.650924 1.421799 1.388145 1.469650 1.578657 1.537665 1.797786 1.532514 1.563666 1.326793 1.402150 1.369720 1.382959 1.395332 1.339454 1.575244 1.603789 1.689240 1.334306 1.435551 1.337643 1.589303 1.674297 1.668805 1.838560 1.871758 1.716935 1.854826 1.734964 1.756445 1.753494 2.103431 1.732045 1.652761 2.015016 1.688151 1.710505 1.551224 1.876699 1.721051 1.794499 1.734361 2.237084 1.824569 1.998272 2.271094 2.124774 2.004763 2.129718 1.959964 2.007311 2.085336 1.856300 1.816018 1.861495 2.050749 1.963792 1.868844 1.706921 2.014489 2.457655 2.284787 2.173929 2.514082 1.973263 2.818559 2.158075 2.153629 2.583226 2.379767 3.505471 2.397473 2.534414 3.122281 2.402300 2.369054 2.079014 2.084287 2.355986 2.271843 2.660199 2.196545 2.423799 2.914484 2.959789 2.508137 2.654748 2.582915 2.887703 2.891494 2.951859 2.908544 2.849607 2.953134 2.861599 2.919212 2.965106 2.951104 2.889989 2.818407 2.797164 2.793862 2.695313 2.890709 2.916263 2.610331 2.966985 2.955442 2.967033 2.947017 2.912388 3.065452 3.024889 2.910074 3.251892 2.928409 2.906856 2.983933 2.914086 3.058953 4.861363 4.835704 4.982692 57.414306 57.411759 57.412723 57.405316 57.403639 57.410041 57.406587 57.400739 57.392793 57.398465 57.402337 57.403582 57.400679 57.403626 57.396282 57.395440 57.379545 57.386642 105.850256 105.846459 105.845237 9.143097324819D+02 PT3259.500S 2017-05-17T22:24:44.000+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 O O O 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 -0.240602 -0.448645 -0.446594 -0.206775 -0.329868 -0.186812 0.124495 -0.242047 0.274267 0.100238 -0.432959 0.491477 0.178562 -0.469023 0.456704 -0.509866 -0.531024 -0.362656 -0.458595 -0.291446 -0.246352 0.254481 0.269180 0.276863 0.243240 0.281739 0.357297 0.246007 0.367075 0.243927 0.242862 0.276472 0.245278 0.235764 0.237335 0.00000 -9.96605 -9.96583 -9.92840 -9.92709 -9.92472 -9.92313 -9.92041 -9.91891 -9.90996 -9.90844 -9.90802 -9.90774 -9.90690 -9.90557 -9.90411 -9.90147 -0.96892 -0.95560 -0.93058 -0.80710 -0.77947 -0.74803 -0.71990 -0.71174 -0.68484 -0.66746 -0.65481 -0.62877 -0.59261 -0.57650 -0.56112 -0.55428 -0.53608 -0.51342 -0.49990 -0.48070 -0.47067 -0.46397 -0.44388 -0.43753 -0.43404 -0.41952 -0.40947 -0.39617 -0.39174 -0.38383 -0.37989 -0.36873 -0.36276 -0.35994 -0.34884 -0.34524 -0.33133 -0.32280 -0.32051 -0.30941 -0.30306 -0.29600 -0.28626 -0.27918 -0.27391 -0.25598 -0.25045 -0.23931 -0.23092 -0.21903 -0.20696 -0.19337 -0.07761 -0.06848 -0.03414 -0.01652 0.01232 0.01856 0.02334 0.04649 0.06463 0.08557 0.08681 0.10332 0.10831 0.11165 0.11966 0.12529 0.12676 0.12994 0.13526 0.13769 0.14938 0.15571 0.15991 0.17058 0.17722 0.18833 0.19261 0.20274 0.20770 0.21387 0.21924 0.22894 0.22937 0.24225 0.24897 0.25296 0.26225 0.26505 0.27156 0.28289 0.29233 0.29641 0.30204 0.30849 0.31673 0.32214 0.32532 0.33022 0.33817 0.34067 0.34564 0.34732 0.35975 0.36426 0.36568 0.36966 0.37149 0.37502 0.38195 0.38647 0.38894 0.39461 0.40372 0.40590 0.40800 0.41518 0.42407 0.42584 0.42918 0.44148 0.44768 0.45422 0.47241 0.47624 0.48592 0.49701 0.50973 0.51437 0.52040 0.53547 0.54356 0.56196 0.57600 0.58215 0.58856 0.59979 0.61122 0.61538 0.62710 0.64204 0.64329 0.65658 0.66745 0.69638 0.70824 0.71517 0.72643 0.74341 0.76505 0.77888 0.78148 0.79959 0.81049 0.83941 0.84383 0.88191 0.88486 0.90456 0.91125 0.92505 0.93863 0.95134 0.95264 0.96839 0.97970 0.98485 0.98967 1.00181 1.01248 1.03112 1.04119 1.06711 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13276 0.85891 0.97686 0.97111 1.01748 1.17822 1.10179 0.29323 0.40080 0.36750 1.13233 0.85949 0.94142 0.92288 1.04558 1.15295 1.24282 0.34033 0.37539 0.45667 1.13234 0.85947 0.94379 0.92102 0.99254 1.15192 1.29726 0.23767 0.43410 0.49783 1.17441 0.81396 0.75633 0.57230 0.84512 0.89430 0.83050 0.03142 0.15629 0.08405 1.17438 0.81386 0.74688 0.66105 0.91622 0.84840 0.81142 0.12564 0.08812 0.14981 1.17443 0.81400 0.74474 0.57015 0.72340 0.88476 0.94787 0.02463 0.08846 0.21442 1.17430 0.81373 0.74440 0.46234 0.91699 0.88538 0.80910 -0.13127 -0.04579 0.18786 1.17439 0.81399 0.73722 0.59773 0.83198 0.81836 0.91524 0.09627 0.07280 0.15156 1.17437 0.81377 0.75217 0.45376 0.89352 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0.02028 0.24154 0.51268 0.23603 0.51450 0.19381 0.50842 0.22542 0.51028 0.25563 0.51072 0.19618 0.48490 0.15786 0.51604 0.24085 0.47750 0.15474 0.51610 0.24324 0.51580 0.24601 0.51532 0.18331 0.51643 0.24354 0.51608 0.25308 0.51608 0.25400 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 O O O 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 -0.298659 -0.469858 -0.467943 -0.158682 -0.335779 -0.186875 0.182975 -0.209531 0.214245 0.109457 -0.418363 0.452635 0.161701 -0.463039 0.413477 -0.473980 -0.493237 -0.368769 -0.449594 -0.276426 -0.249238 0.251282 0.291699 0.266164 0.234091 0.293097 0.357245 0.243110 0.367765 0.240666 0.238189 0.301377 0.240038 0.230843 0.229917 0.00000 -1.17798523e-01 -3.46837315e-01 -3.39867790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2994 -0.8816 -0.8639 1.2701 -103.0304 -111.2053 -125.5043 10.2903 -2.3321 1.1758 10.2163 2.0413 -12.2576 10.2903 -2.3321 1.1758 19.9262 17.1349 1.3905 10.9546 -46.5324 24.3360 -15.8817 -5.8041 1.1208 9.2316 -5059.9350 -2057.5787 -198.8381 174.9370 -171.7193 49.5861 11.6768 -11.6544 -10.6313 -1154.8835 -1038.9501 -435.8806 -80.6377 -8.7377 18.2393 0 -918.7713713 7.313E-9 4.996E-5 7.5955333,1.5176784,-9.1132117,7.6506195,-1.7338957,0.8741553 C01 [X(C18H14O3)] -0.1177985 -0.3468373 -0.3398678 @ -0.000048527 0.000009216 -0.000090570 -0.000054998 -0.000050726 -0.000057714 -0.000053939 0.000061885 0.000069271 0.000084274 0.000101573 0.000038423 -0.000136534 -0.000136568 0.000044808 0.000064598 -0.000076695 0.000110225 0.000114428 0.000073843 0.000018710 0.000119941 -0.000024880 -0.000120992 -0.000020546 -0.000101872 -0.000026604 0.000064728 0.000036915 0.000051462 0.000034026 0.000132430 0.000019530 -0.000029708 -0.000064616 -0.000034444 -0.000030622 0.000039932 0.000016409 -0.000065952 -0.000033398 0.000011785 -0.000048193 -0.000043596 -0.000009154 0.000087488 -0.000011984 0.000014839 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AuxInfo=1/0/N:21,20,19,18,17,16,14,11,15,12,13,9,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s10;s11s12;s13;s12;s15s16;s13;s15;s18;s19s20;s4;s5;s6;s8;s11;s2;s14;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000053264 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,15,12,13,9,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s10;s11s12;s13;s12;s15s16;s13;s15;s18;s19s20;s4;s5;s6;s8;s11;s2;s14;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4136.inp" -scrdir="/scratch/" chk=000053264-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000053264 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000055 0.008979 0.002100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.758408e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1581.9168116436 238 560 238 73 73 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 35 35 35 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,15,12,13,9,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s10;s11s12;s13;s12;s15s16;s13;s15;s18;s19s20;s4;s5;s6;s8;s11;s2;s14;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.708478 0.000000 4.763951 2.806207 0.000000 1.503833 2.499724 3.785566 0.000000 1.551546 3.831165 4.265819 1.496651 0.000000 2.570071 1.473495 2.469249 1.525599 2.577497 0.000000 2.621917 4.333561 3.745687 2.586120 1.494961 2.930273 0.000000 3.538071 2.394269 1.461762 2.479242 2.858351 1.538958 2.556796 0.000000 3.440403 3.769024 2.438070 2.912819 2.477592 2.523051 1.419644 1.526016 0.000000 3.558352 5.764263 4.905438 3.909183 2.581037 4.336141 1.445173 3.889055 2.488670 0.000000 4.752918 4.867431 2.741674 4.326614 3.798072 3.757016 2.468272 2.533804 1.418529 2.882996 0.000000 4.868169 6.529820 5.039155 5.051655 3.861475 5.153930 2.468608 4.356189 2.832777 1.447451 2.459521 0.000000 3.804270 6.732528 6.266798 4.544176 3.106998 5.307398 2.589100 5.145407 3.869395 1.474372 4.353268 2.502855 0.000000 5.328156 6.135929 4.132365 5.198174 4.317009 4.901732 2.832226 3.814687 2.429607 2.493409 1.395546 1.426699 3.817674 0.000000 5.238519 8.128404 7.414905 5.980987 4.525280 6.695903 3.870569 6.390795 5.001282 2.517481 5.172118 2.858779 1.449175 4.284847 0.000000 6.036718 7.966538 6.434764 6.372703 5.072522 6.577353 3.801738 5.794831 4.274541 2.513100 3.763207 1.445204 2.877950 2.474587 2.451205 0.000000 6.191685 8.647629 7.462523 6.749117 5.327932 7.219266 4.328360 6.640460 5.143475 2.893635 4.913755 2.457512 2.510296 3.741935 1.444522 1.377763 0.000000 3.207153 6.643158 6.768314 4.251521 2.959558 5.294766 3.120989 5.523937 4.524743 2.570930 5.324544 3.841633 1.434400 5.044736 2.456705 4.300525 3.787258 0.000000 5.976246 9.182797 8.724229 6.884868 5.449774 7.771952 5.073159 7.627632 6.309257 3.830639 6.579930 4.286727 2.495568 5.712177 1.428728 3.741632 2.480151 2.819621 0.000000 4.313989 7.895208 8.166438 5.453140 4.242357 6.597867 4.516661 6.906698 5.923665 3.850309 6.679155 4.973303 2.477930 6.277782 2.828968 5.121684 4.269564 1.403279 2.430872 0.000000 5.613140 9.092811 9.061680 6.675557 5.346870 7.742749 5.342864 7.857663 6.704083 4.357169 7.231343 5.165872 2.883975 6.571555 2.463304 4.909174 3.769181 2.456021 1.399083 1.421511 0.000000 2.208776 2.607576 4.450308 1.098256 2.251226 2.234141 3.522569 3.190356 3.839541 4.802919 5.246409 5.979675 5.310617 6.143436 6.727244 7.266304 7.570591 4.866199 7.525335 5.929599 7.194644 0.000000 2.199633 4.626546 5.191763 2.235626 1.096811 3.533649 2.216444 3.744170 3.325671 2.898706 4.548146 4.229039 3.041322 4.886781 4.354117 5.254625 5.294227 2.714194 5.099808 3.807888 4.886380 2.559955 0.000000 2.584130 2.139809 2.728347 2.167501 2.993357 1.108289 3.131075 2.177463 2.775725 4.371854 3.838765 5.137180 5.297488 4.895977 6.657306 6.523249 7.165856 5.270266 7.720384 6.553673 7.691356 3.017412 4.048388 0.000000 3.982877 2.589855 2.112265 2.682996 3.063078 2.147985 2.999730 1.115079 2.170594 4.311849 3.108585 4.803445 5.506643 4.309525 6.724041 6.190424 6.990244 5.863104 7.924873 7.201330 8.137685 3.065745 3.691348 3.075022 0.000000 5.511742 4.904994 2.325894 4.908626 4.642066 4.047603 3.444975 2.702747 2.165573 3.974511 1.092394 3.460255 5.444188 2.180686 6.238333 4.653425 5.886168 6.388926 7.653360 7.754361 8.321634 5.767889 5.438290 4.130082 3.243924 0.000000 3.792440 0.989099 3.615963 2.838609 4.279126 2.035155 4.930061 3.262103 4.517967 6.326493 5.645190 7.182254 7.171313 6.870809 8.596402 8.602745 9.211137 6.918931 9.570358 8.096223 9.364270 2.834327 5.059815 2.342957 3.548435 5.714767 0.000000 6.410058 7.028658 4.763600 6.264549 5.411130 5.867201 3.928164 4.693519 3.427705 3.476379 2.165199 2.175415 4.675209 1.096300 4.884448 2.669094 4.044079 5.981538 6.280919 7.140177 7.281143 7.202446 5.954235 5.825171 5.157090 2.525538 7.782336 0.000000 5.050947 2.309053 0.993158 3.944666 4.726334 2.527046 4.471435 1.983635 3.276537 5.733083 3.728160 5.982036 7.033681 5.120433 8.249337 7.393492 8.380761 7.397249 9.517661 8.776418 9.759480 4.427483 5.633134 2.858412 2.396711 3.287894 3.069097 5.752564 0.000000 6.996649 8.623890 6.799014 7.236588 6.008188 7.284121 4.651286 6.355382 4.867409 3.490142 4.061050 2.187331 3.973371 2.668791 3.452640 1.096160 2.155765 5.393936 4.631401 6.187735 5.881611 8.145822 6.240555 7.214145 6.748868 4.765847 9.303049 2.393452 7.784876 0.000000 7.239043 9.742037 8.494614 7.830680 6.395334 8.314970 5.422047 7.711492 6.208206 3.989211 5.883603 3.458134 3.491459 4.629192 2.190851 2.156624 1.096208 4.643336 2.683230 4.874692 4.078317 8.632186 6.297613 8.249075 8.039932 6.804657 10.306806 4.742803 9.427453 2.502324 0.000000 2.190119 5.774272 6.240792 3.370336 2.297248 4.488822 2.859332 4.965229 4.211515 2.832904 5.229884 4.237743 2.198601 5.233493 3.455293 4.978575 4.686022 1.090025 3.905796 2.139935 3.424878 3.958583 2.204455 4.458757 5.332760 6.230416 5.964250 6.254377 6.763020 6.054854 5.615574 0.000000 7.060931 10.205599 9.591483 7.942093 6.490515 8.785212 6.014524 8.550917 7.175809 4.692335 7.294941 4.892564 3.478653 6.286931 2.176665 4.050111 2.676846 3.915894 1.096646 3.431582 2.170324 8.589252 6.132598 8.724101 8.837386 8.339602 10.620038 6.703763 10.423033 4.752672 2.411443 5.001332 0.000000 4.405305 8.069162 8.683671 5.629149 4.621237 6.872645 5.173996 7.390174 6.575433 4.730291 7.465831 5.948764 3.461995 7.195479 3.923755 6.189653 5.362764 2.162006 3.423800 1.095584 2.184883 5.967315 4.144980 6.820657 7.667724 8.516615 8.154068 8.104238 9.202162 7.261628 5.949328 2.446713 4.339070 0.000000 6.502255 10.056385 10.134657 7.610424 6.330277 8.735935 6.416556 8.913018 7.788678 5.452363 8.326045 6.231450 3.979279 7.644912 3.457925 5.875444 4.649549 3.446627 2.171849 2.189479 1.095404 8.058993 5.805221 8.677296 9.172029 9.416206 10.282350 8.322582 10.813893 6.794915 4.769381 4.321123 2.510524 2.521203 0.000000 C18H14O3 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,15,12,13,9,10,7,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s7;s9;s10;s10;s11s12;s13;s12;s15s16;s13;s15;s18;s19s20;s4;s5;s6;s8;s11;s2;s14;s3;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6074197 0.2251780 0.1667970 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= 11935 NPrTT= 61908 LenC2= 10651 LenP2D= 35001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.525396326908 -918.582737584889 -0.057341257982 -918.729220643643 -0.146483058754 -918.756652184731 -0.027431541087 -918.768950843836 -0.012298659105 -918.771252405053 -0.002301561217 -918.771260179635 -0.000007774582 -918.771272445700 -0.000012266064 -918.771368088718 -0.000095643019 -918.771368092320 -0.000000003602 -918.771368425802 -0.000000333482 -918.771368639649 -0.000000213846 -918.771368657323 -0.000000017674 -918.771368657634 -0.000000000311 -918.771368657770 -0.000000000137 -918.771368657783 -0.000000000012 -918.771368658 16 9.143097681309e+02 -5.306023016630e+03 1.891025068198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295740. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 8.02D+02 1.37D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.60D+02 1.58D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.21D+00 9.26D-02. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 6.48D-04 1.59D-03. 83 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.35D-07 2.70D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.25D-11 7.40D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 5.70D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 513 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.303 19.323 237.282 -1.077 -0.772 93.009 591.830 66.280 525.383 -2.305 2.583 160.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3300.600S 2017-05-17T22:38:55.000+02:00 -18.78706 -18.78009 -18.76351 -9.97084 -9.96672 -9.96605 -9.96583 -9.92840 -9.92710 -9.92472 -9.92313 -9.92041 -9.91891 -9.90996 -9.90844 -9.90802 -9.90774 -9.90690 -9.90557 -9.90411 -9.90147 -0.96892 -0.95560 -0.93058 -0.80710 -0.77947 -0.74803 -0.71990 -0.71174 -0.68484 -0.66746 -0.65481 -0.62877 -0.59261 -0.57650 -0.56112 -0.55428 -0.53608 -0.51342 -0.49990 -0.48070 -0.47067 -0.46397 -0.44388 -0.43753 -0.43404 -0.41952 -0.40947 -0.39617 -0.39174 -0.38383 -0.37989 -0.36873 -0.36276 -0.35994 -0.34884 -0.34524 -0.33133 -0.32280 -0.32051 -0.30941 -0.30306 -0.29600 -0.28626 -0.27918 -0.27391 -0.25598 -0.25045 -0.23932 -0.23092 -0.21903 -0.20696 -0.19337 -0.07761 -0.06848 -0.03414 -0.01652 0.01232 0.01856 0.02334 0.04649 0.06463 0.08558 0.08681 0.10332 0.10831 0.11165 0.11966 0.12529 0.12676 0.12994 0.13526 0.13769 0.14938 0.15571 0.15991 0.17058 0.17722 0.18834 0.19261 0.20274 0.20770 0.21387 0.21924 0.22894 0.22937 0.24225 0.24897 0.25296 0.26224 0.26505 0.27157 0.28289 0.29233 0.29640 0.30204 0.30848 0.31673 0.32214 0.32532 0.33022 0.33817 0.34067 0.34564 0.34732 0.35975 0.36427 0.36568 0.36966 0.37149 0.37502 0.38195 0.38647 0.38894 0.39461 0.40372 0.40590 0.40801 0.41519 0.42407 0.42584 0.42918 0.44148 0.44768 0.45422 0.47241 0.47624 0.48592 0.49701 0.50973 0.51437 0.52040 0.53547 0.54356 0.56196 0.57600 0.58215 0.58857 0.59979 0.61121 0.61538 0.62710 0.64204 0.64329 0.65658 0.66745 0.69638 0.70824 0.71517 0.72643 0.74341 0.76504 0.77888 0.78148 0.79959 0.81049 0.83941 0.84383 0.88191 0.88485 0.90456 0.91125 0.92505 0.93863 0.95134 0.95264 0.96839 0.97969 0.98485 0.98967 1.00181 1.01248 1.03112 1.04119 1.06711 1.10389 1.11725 1.13201 1.13816 1.16841 1.18339 1.19912 1.22172 1.23762 1.25473 1.27156 1.29932 1.32393 1.34169 1.40223 1.41279 1.43331 1.47263 1.49847 1.66437 1.70652 1.76292 22.26274 22.45739 22.47352 22.51475 22.56630 22.58664 22.59114 22.59340 22.62926 22.64939 22.65640 22.69071 22.69591 22.74751 22.76881 22.78022 22.79332 22.81560 41.48108 41.50038 41.53932 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 O O O 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 -0.298659 -0.469861 -0.467946 -0.158676 -0.335768 -0.186867 0.182940 -0.209519 0.214276 0.109463 -0.418403 0.452643 0.161679 -0.463031 0.413489 -0.473978 -0.493218 -0.368801 -0.449588 -0.276426 -0.249231 0.251279 0.291705 0.266153 0.234079 0.293104 0.357244 0.243109 0.367763 0.240667 0.238189 0.301389 0.240039 0.230844 0.229916 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 O O O C C C C C C C C C C C C C C C C C C -0.298659 -0.112616 -0.100184 0.092603 -0.044063 0.079286 0.182940 0.024560 0.214276 0.109463 -0.125299 0.452643 0.161679 -0.219921 0.413489 -0.233311 -0.255029 -0.067412 -0.209549 -0.045582 -0.019315 0.00000 1.23106961e-01 -3.47921897e-01 3.36893939e-01 3.06303031e+02 1.93225134e+01 2.37281680e+02 -1.07688009e+00 -7.72031964e-01 9.30094877e+01 -5.0916 -0.0004 0.0000 0.0004 5.1686 6.2068 54.3271 55.1128 98.6050 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.3157 55.1103 98.6030 116.0906 140.5597 172.0861 237.2340 241.2994 253.4786 258.9641 266.5376 307.3151 318.1068 359.8805 398.5783 410.5486 421.1339 430.1591 454.2061 464.2970 473.3322 492.3025 513.8284 525.6499 559.6892 567.8406 589.2770 632.3355 646.1434 695.2497 705.3748 735.7911 749.2910 760.5430 782.2675 794.9850 821.4291 825.4125 839.9093 871.8484 883.7487 891.8817 955.2160 964.7792 971.5089 980.8961 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