Gaussian 09 GINC-KIMIK2033 CBGUSER 000129904 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.1409999999998 0 1 AuxInfo=1/0/N:18,20,17,15,16,19,21,13,11,10,12,14,22,9,5,6,3,2,4,7,8,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,13.3,21.1/rA:39OOOOOOOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s4s10;s1s11;s1s9s12;s5s13;s9;s16;s16;s17;s18;s6s19s20;s7s8s19;s10;s11;s12;s13;s14;s15;s15;s9;s2;s3;s4;s5;s17;s18;s20;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11532.inp" -scrdir="/scratch/" chk=000129904.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 000129904 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 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 13 14 10 31 11 32 12 33 15 34 21 38 22 39 22 14 16 30 11 12 23 13 24 14 25 15 26 27 28 29 17 18 19 35 20 36 21 22 21 37 1.4298 1.4269 1.4291 0.9725 1.425 0.9723 1.427 0.9724 1.4159 0.9725 1.363 0.9702 1.3604 0.9811 1.2341 1.448 1.3835 1.0142 1.5293 1.5301 1.0976 1.5325 1.0965 1.5304 1.0977 1.5255 1.0986 1.0979 1.0951 1.0939 1.4085 1.4084 1.3949 1.0859 1.3948 1.0879 1.3948 1.4566 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 11 12 15 21 22 14 14 16 2 2 2 11 11 12 3 3 3 10 10 13 4 4 4 10 10 14 1 1 1 11 11 15 1 1 1 9 9 12 5 5 5 13 13 28 9 9 17 16 16 19 16 16 20 17 17 21 18 18 21 6 6 19 7 7 8 1 2 3 4 5 6 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 31 32 33 34 38 39 16 30 30 11 12 23 12 23 23 10 13 24 13 24 24 10 14 25 14 25 25 11 15 26 15 26 26 9 12 27 12 27 27 13 28 29 28 29 29 17 18 18 19 35 35 20 36 36 21 22 22 21 37 37 19 20 20 8 19 19 112.8535 107.3789 108.0095 107.4239 107.6327 110.6878 111.8593 123.5826 118.6088 117.5652 109.3842 109.1823 105.9456 111.6176 110.2428 110.2996 108.1013 110.4691 107.533 110.4618 109.4211 110.7679 108.8517 108.9829 107.5427 111.0058 109.1784 111.1874 109.9547 107.183 108.434 112.2188 110.9577 107.9415 109.1756 110.5201 110.1889 109.5085 110.1054 107.3246 108.5652 107.7959 108.4636 111.4619 111.6145 108.8215 120.9785 120.9224 118.099 120.9498 120.3451 118.7049 120.9558 120.0283 119.0158 119.9984 119.1774 120.8242 119.9967 119.6373 120.3661 120.867 119.1326 120.0003 122.2719 112.3927 125.3355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 31 31 31 32 32 32 33 33 33 34 34 34 38 38 39 39 16 16 16 30 30 30 14 14 30 30 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 3 3 3 10 10 10 24 24 24 4 4 4 10 10 10 25 25 25 1 1 1 11 11 11 26 26 26 9 9 18 18 9 9 17 17 16 16 35 35 16 16 36 36 17 17 22 22 17 17 21 21 18 18 37 37 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 13 13 13 14 14 14 10 10 10 11 11 11 12 12 12 15 15 15 21 21 22 22 14 14 14 14 14 14 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 11 15 26 9 12 27 11 12 23 10 13 24 10 14 25 13 28 29 19 20 8 19 1 12 27 1 12 27 17 18 17 18 3 13 24 3 13 24 3 13 24 4 14 25 4 14 25 4 14 25 1 15 26 1 15 26 1 15 26 1 9 27 1 9 27 1 9 27 5 28 29 5 28 29 5 28 29 19 35 19 35 20 36 20 36 21 22 21 22 21 37 21 37 6 20 6 20 7 8 7 8 6 19 6 19 63.0722 -174.6947 -58.4026 177.4476 -62.0432 56.4074 -178.6863 -56.2806 62.4977 -64.3591 56.6106 177.5978 179.023 57.8236 -62.813 -57.8642 63.0111 -179.3178 3.2244 -176.783 0.0085 -179.9383 -78.4588 160.4143 42.6322 95.7267 -25.4002 -143.1823 -0.0816 179.9127 -174.3236 5.6707 -68.2087 170.8171 48.619 170.8537 49.8795 -72.3186 47.9052 -73.069 164.7329 70.084 -169.9625 -47.0436 -168.8609 -48.9074 74.0116 -45.9447 74.0088 -163.0723 -175.272 65.5312 -55.318 -55.7178 -174.9145 64.2363 65.6857 -53.5111 -174.3603 173.5876 -66.1022 53.4047 53.7123 174.0224 -66.4707 -68.04 52.2701 171.777 58.7168 -59.8686 178.2173 179.5263 60.9409 -60.9732 -57.9005 -176.4858 61.6 179.9952 -0.1587 0.0007 179.8468 -179.9932 0.0239 0.0012 -179.9816 -0.0048 179.9143 -179.8534 0.0657 0.0008 -179.9946 179.9838 -0.0116 179.9994 0.0069 0.0817 -179.9108 29.9432 -150.0017 -150.1384 29.9167 -179.9976 -0.0049 -0.0022 179.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11871 LenP2D= 37638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.38D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00361 0.00435 0.00588 0.00769 0.00840 0.00973 0.01241 0.01280 0.01365 0.01434 0.01535 0.01700 0.01908 0.01957 0.02013 0.02056 0.02076 0.02128 0.02158 0.02168 0.02209 0.02258 0.02951 0.03246 0.04249 0.04706 0.04873 0.04978 0.05096 0.05199 0.05377 0.05538 0.05675 0.05894 0.06003 0.06572 0.06908 0.07167 0.07544 0.08029 0.08300 0.10267 0.11194 0.11502 0.13718 0.13871 0.14760 0.15538 0.15851 0.15967 0.15990 0.16006 0.16036 0.16140 0.16664 0.17131 0.17490 0.18497 0.18931 0.19785 0.20522 0.21926 0.22443 0.22756 0.23502 0.24000 0.24618 0.24827 0.25654 0.27413 0.27935 0.28591 0.28981 0.29329 0.29899 0.32922 0.33830 0.33873 0.33937 0.34075 0.34257 0.34355 0.34422 0.35074 0.35213 0.35337 0.36507 0.38194 0.38547 0.40463 0.41070 0.41469 0.41725 0.42111 0.43697 0.43761 0.45078 0.45170 0.46087 0.46820 0.47394 0.49932 0.51058 0.51774 0.52624 0.52878 0.52887 0.52971 0.61916 0.75286 0.87378 RFO step: Lambda=-4.20292050D-07. 1 2 3 0.00120506 0.00000282 0.00000000 0.00000295 0.00000240 0.00000240 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 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 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 2.81501 2.82832 2.77203 1.87291 2.76338 1.87556 2.77344 1.87562 2.76622 1.87595 2.60861 1.92422 2.62193 1.87948 2.41411 2.70720 2.69506 1.93585 2.90302 2.89669 2.10233 2.90827 2.10151 2.92233 2.10346 2.89152 2.10067 2.09941 2.09988 2.07917 2.65871 2.69960 2.68909 2.06448 2.64676 2.07281 2.71203 2.76734 2.68082 2.06611 1.95623 1.88579 1.87144 1.89092 1.86893 1.89017 1.91109 2.13916 2.00837 2.01718 1.85440 1.94945 1.91944 1.94926 1.90558 1.88556 1.93149 1.87882 1.93210 1.91453 1.89113 1.91589 1.84416 1.94658 1.93444 1.92665 1.91291 1.89875 1.89912 1.83995 1.90743 1.98987 1.91457 1.91040 1.92468 1.89195 1.89882 1.92841 1.91074 1.90886 1.93411 1.94172 1.85774 1.90825 1.91479 1.90648 2.14018 2.06976 2.07306 2.10220 2.11925 2.06130 2.11893 2.08259 2.08162 2.09954 2.12408 2.05929 2.09913 2.11847 2.06551 2.14823 2.06187 2.07308 2.10716 2.00930 2.16672 1.10015 -3.04191 -0.99015 3.08815 -1.08187 0.99235 -3.12970 -1.00010 1.09330 0.88369 2.97575 -1.21337 2.94644 0.85252 -1.26588 -0.93987 1.18708 -3.02090 0.00691 -3.12942 -0.01812 3.12173 -1.36927 2.82264 0.71932 1.24528 -0.84599 -2.94931 0.09099 -3.03004 -2.52114 0.64102 -1.12285 3.08982 0.99853 3.03062 0.96011 -1.13118 0.94649 -1.12402 3.06787 1.14880 -3.02743 -0.93634 -3.06033 -0.95338 1.13771 -0.96440 1.14255 -3.04955 -3.11000 1.12520 -1.02415 -1.00722 -3.05521 1.07864 1.06888 -0.97911 -3.12845 3.02822 -1.14410 0.96035 0.98364 3.09451 -1.08423 -1.11596 0.99491 3.09935 1.05224 -1.09420 3.09860 3.13406 0.98762 -1.10276 -0.99751 3.13923 1.04884 -3.09503 0.07864 0.02596 -3.08356 3.11829 -0.01438 -0.00354 -3.13621 -0.02749 3.13952 3.08307 -0.03310 -0.01766 3.13768 3.11502 -0.01283 -3.13011 0.00620 -0.01301 3.12330 -0.01491 3.12487 -3.13165 0.00813 -3.13055 0.01607 -0.00228 -3.13885 -0.00006 0.00007 -0.00002 0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00005 0.00002 -0.00013 0.00002 -0.00009 0.00000 0.00013 0.00005 0.00007 0.00002 -0.00008 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00005 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00003 -0.00015 -0.00003 -0.00001 -0.00011 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00006 0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00004 -0.00002 -0.00005 0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 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0.00089 0.00017 0.00005 -0.00014 -0.00025 2.81494 2.82851 2.77188 1.87297 2.76359 1.87552 2.77345 1.87568 2.76601 1.87603 2.60829 1.92453 2.62160 1.87948 2.41442 2.70752 2.69547 1.93600 2.90256 2.89698 2.10227 2.90839 2.10147 2.92201 2.10352 2.89179 2.10070 2.09939 2.09992 2.07916 2.65859 2.69963 2.68909 2.06450 2.64672 2.07279 2.71211 2.76731 2.68088 2.06612 1.95598 1.88586 1.87093 1.89066 1.86886 1.88993 1.91136 2.13865 2.00762 2.01667 1.85478 1.94931 1.91956 1.94892 1.90569 1.88545 1.93154 1.87790 1.93234 1.91465 1.89157 1.91597 1.84411 1.94684 1.93443 1.92660 1.91275 1.89873 1.89920 1.83992 1.90755 1.98970 1.91431 1.91070 1.92478 1.89184 1.89859 1.92826 1.91061 1.90938 1.93406 1.94181 1.85792 1.90839 1.91458 1.90634 2.14033 2.06957 2.07310 2.10216 2.11928 2.06133 2.11897 2.08256 2.08163 2.09961 2.12406 2.05923 2.09911 2.11842 2.06557 2.14808 2.06210 2.07300 2.10709 2.00960 2.16649 1.09999 -3.04226 -0.99010 3.08812 -1.08208 0.99257 -3.12819 -0.99885 1.09440 0.88649 2.97814 -1.21131 2.94191 0.84793 -1.27062 -0.93562 1.19152 -3.01647 0.00657 -3.12988 -0.01835 3.12168 -1.36824 2.82384 0.72006 1.24254 -0.84857 -2.95236 0.09001 -3.03077 -2.51824 0.64416 -1.12386 3.08985 0.99813 3.02974 0.96026 -1.13146 0.94589 -1.12359 3.06788 1.14784 -3.02813 -0.93719 -3.06113 -0.95392 1.13702 -0.96536 1.14186 -3.05038 -3.10966 1.12563 -1.02377 -1.00731 -3.05521 1.07858 1.06944 -0.97846 -3.12786 3.02894 -1.14341 0.96111 0.98429 3.09512 -1.08354 -1.11508 0.99575 3.10027 1.05028 -1.09632 3.09669 3.13208 0.98548 -1.10470 -0.99974 3.13684 1.04666 -3.09522 0.07803 0.02552 -3.08441 3.11848 -0.01425 -0.00312 -3.13585 -0.02722 3.14030 3.08374 -0.03192 -0.01788 3.13776 3.11485 -0.01269 -3.13030 0.00613 -0.01369 3.12274 -0.01471 3.12527 -3.13095 0.00902 -3.13038 0.01612 -0.00242 -3.13911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000027 0.007242 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.089040e-06 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 13 14 10 31 11 32 12 33 15 34 21 38 22 39 22 14 16 30 11 12 23 13 24 14 25 15 26 27 28 29 17 18 19 35 20 36 21 22 21 37 1.4896 1.4967 1.4669 0.9911 1.4623 0.9925 1.4676 0.9925 1.4638 0.9927 1.3804 1.0183 1.3875 0.9946 1.2775 1.4326 1.4262 1.0244 1.5362 1.5329 1.1125 1.539 1.1121 1.5464 1.1131 1.5301 1.1116 1.111 1.1112 1.1002 1.4069 1.4286 1.423 1.0925 1.4006 1.0969 1.4351 1.4644 1.4186 1.0933 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 10 11 12 15 21 22 14 14 16 2 2 2 11 11 12 3 3 3 10 10 13 4 4 4 10 10 14 1 1 1 11 11 15 1 1 1 9 9 12 5 5 5 13 13 28 9 9 17 16 16 19 16 16 20 17 17 21 18 18 21 6 6 19 7 7 8 1 2 3 4 5 6 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 31 32 33 34 38 39 16 30 30 11 12 23 12 23 23 10 13 24 13 24 24 10 14 25 14 25 25 11 15 26 15 26 26 9 12 27 12 27 27 13 28 29 28 29 29 17 18 18 19 35 35 20 36 36 21 22 22 21 37 37 19 20 20 8 19 19 112.0839 108.0476 107.2255 108.3418 107.0818 108.2986 109.4972 122.5647 115.0713 115.5759 106.2492 111.6951 109.9758 111.6846 109.1818 108.0346 110.6664 107.6485 110.7009 109.6943 108.3538 109.7724 105.6624 111.5306 110.8352 110.3889 109.6015 108.7904 108.8117 105.4216 109.2874 114.0113 109.6968 109.458 110.2762 108.4006 108.7945 110.4898 109.4774 109.3694 110.8166 111.2526 106.4409 109.3348 109.7096 109.2331 122.6235 118.5885 118.7777 120.4472 121.4243 118.1039 121.4059 119.3239 119.2682 120.2948 121.7009 117.9888 120.2711 121.3796 118.3448 123.0846 118.1362 118.7785 120.7314 115.1247 124.1439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 14 14 14 13 13 13 31 31 31 32 32 32 33 33 33 34 34 34 38 38 39 39 16 16 16 30 30 30 14 14 30 30 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 3 3 3 10 10 10 24 24 24 4 4 4 10 10 10 25 25 25 1 1 1 11 11 11 26 26 26 9 9 18 18 9 9 17 17 16 16 35 35 16 16 36 36 17 17 22 22 17 17 21 21 18 18 37 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 13 13 13 14 14 14 10 10 10 11 11 11 12 12 12 15 15 15 21 21 22 22 14 14 14 14 14 14 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 11 15 26 9 12 27 11 12 23 10 13 24 10 14 25 13 28 29 19 20 8 19 1 12 27 1 12 27 17 18 17 18 3 13 24 3 13 24 3 13 24 4 14 25 4 14 25 4 14 25 1 15 26 1 15 26 1 15 26 1 9 27 1 9 27 1 9 27 5 28 29 5 28 29 5 28 29 19 35 19 35 20 36 20 36 21 22 21 22 21 37 21 37 6 20 6 20 7 8 7 8 6 19 6 63.034 -174.2888 -56.7313 176.9378 -61.9864 56.8577 -179.3185 -57.3016 62.6414 50.6317 170.4978 -69.5208 168.8184 48.8459 -72.5293 -53.8506 68.0148 -173.0848 0.3961 -179.3025 -1.0382 178.8621 -78.4537 161.7253 41.214 71.3494 -48.4717 -168.983 5.2131 -173.6084 -144.4506 36.7279 -64.3348 177.0337 57.2116 173.6416 55.0101 -64.8121 54.2297 -64.4018 175.776 65.8214 -173.4591 -53.6486 -175.344 -54.6245 65.186 -55.2563 65.4632 -174.7262 -178.1898 64.469 -58.6792 -57.7092 -175.0504 61.8014 61.2425 -56.0987 -179.247 173.5043 -65.5519 55.024 56.3587 177.3025 -62.1216 -63.9399 57.0039 177.5798 60.289 -62.6929 177.5367 179.5687 56.5867 -63.1837 -57.1533 179.8647 60.0943 -177.3321 4.5056 1.4872 -176.675 178.6647 -0.8241 -0.2028 -179.6916 -1.575 179.8815 176.6472 -1.8963 -1.0116 179.7756 178.4775 -0.7353 -179.3419 0.355 -0.7452 178.9517 -0.8546 179.0419 -179.4304 0.4661 -179.3673 0.9207 -0.1309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1409999999998 AuxInfo=1/0/N:18,20,17,15,16,19,21,13,11,10,12,14,22,9,5,6,3,2,4,7,8,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,13.3,21.1/rA:39OOOOOOOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s4s10;s1s11;s1s9s12;s5s13;s9;s16;s16;s17;s18;s6s19s20;s7s8s19;s10;s11;s12;s13;s14;s15;s15;s9;s2;s3;s4;s5;s17;s18;s20;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.119911 0.000000 3.675444 2.877706 0.000000 3.662547 2.908461 4.774622 0.000000 2.741725 6.112713 4.273224 6.258583 0.000000 6.768439 10.209931 10.173236 7.957491 7.379379 0.000000 4.730410 8.281689 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5.676780 4.377507 6.224189 2.456314 1.423006 2.816060 0.000000 5.544440 8.636062 9.108261 6.282452 7.026884 2.401045 4.863245 4.279540 3.749788 7.454997 7.821371 6.156996 6.888031 4.969115 7.563930 2.467344 2.835990 1.400604 2.456105 0.000000 5.640403 9.017977 9.109748 6.814223 6.635231 1.380417 3.715439 2.862673 4.284974 7.710490 7.950646 6.597791 6.824019 5.226949 7.387624 2.860236 2.478905 2.444874 1.435143 1.418631 0.000000 5.403928 8.946417 8.353744 7.230446 5.504586 2.879212 1.387468 1.277489 5.006583 7.504719 7.497027 6.820548 6.143087 5.317768 6.510196 3.806274 2.521811 4.279971 1.464412 3.782002 2.485304 0.000000 3.313595 2.122371 2.672316 2.565330 5.143440 8.949291 6.552235 8.469025 4.108476 1.112503 2.172712 2.154815 2.783203 2.789967 4.232135 5.147051 5.293377 6.409138 6.619394 7.539726 7.649732 7.218372 0.000000 2.720693 2.600564 2.127149 4.134497 4.155454 9.636069 7.463441 9.328131 4.447773 2.161602 1.112071 2.807016 2.182457 3.355736 2.803143 5.635952 5.978855 6.809563 7.360940 8.035283 8.299073 8.067078 3.082424 0.000000 2.732123 2.694133 4.192634 2.134262 5.419400 8.336959 7.208276 8.646924 2.676192 2.175652 2.828625 1.113105 3.363838 2.177006 4.533628 4.097784 4.956637 4.986368 6.346969 6.354895 6.957634 7.416050 3.081132 2.639110 0.000000 2.132761 4.110895 2.660142 4.345360 2.697125 7.892770 4.804086 6.947373 4.007043 2.769157 2.181152 3.301268 1.111628 2.698498 2.170302 4.598872 4.219687 6.022473 5.423065 6.917581 6.684877 5.709083 2.573858 3.102302 4.006101 0.000000 2.132062 4.171630 4.376234 2.709534 4.284599 6.373884 4.425427 6.073466 2.085161 2.784211 3.315952 2.182947 2.693449 1.110959 4.045085 2.693687 2.724913 4.039643 4.062495 5.041623 5.068924 4.819211 2.584265 4.001961 3.095852 2.435740 0.000000 2.653898 5.063131 3.373518 5.939006 2.134662 8.939301 6.463997 8.306321 4.950353 4.181693 2.797187 4.486844 2.168399 4.082400 1.111209 5.639779 5.576943 6.825440 6.721165 7.773115 7.750940 7.151810 4.755147 2.566001 4.405222 3.088912 4.612808 0.000000 3.374115 5.187301 2.700840 6.323673 2.065183 9.450315 6.243332 8.363906 5.762949 4.268415 2.850133 5.012303 2.165034 4.612952 1.100248 6.366160 5.997852 7.704352 7.081397 8.566446 8.314914 7.222549 4.471049 3.183597 5.276195 2.499711 4.747998 1.803001 0.000000 2.772855 5.004869 5.935428 3.222699 5.361717 6.154942 5.993830 6.910445 1.024410 4.074643 4.490293 2.641124 4.151775 2.084580 5.099032 2.084416 3.307619 2.661212 4.503891 4.035347 4.804597 5.798422 4.614998 4.423268 2.428338 4.644564 2.978347 5.026321 6.102914 0.000000 4.752451 0.991101 3.767107 2.507549 6.963600 10.443629 8.691787 10.411299 5.033392 2.008702 3.270982 2.635309 4.503179 4.090995 5.812576 6.350094 6.937409 7.338533 8.312245 8.641905 9.093011 9.163097 2.390683 3.511078 2.919194 4.724915 4.344961 5.941998 6.075309 5.121530 0.000000 4.438713 2.419619 0.992505 4.868021 5.289503 11.110730 8.312815 10.426921 6.114492 2.553177 1.995752 4.019671 3.276093 4.765267 3.934843 7.245868 7.350829 8.538277 8.696618 9.712536 9.805283 9.169706 2.809210 2.431140 4.317973 3.520786 4.918967 4.170913 3.642305 6.340708 3.291443 0.000000 4.000045 3.837554 5.691977 0.992538 6.739105 7.484336 6.888655 8.021888 2.557129 3.256834 4.515256 2.013926 4.748071 2.585343 6.171498 3.623919 4.546800 4.263694 5.749463 5.524203 6.177680 6.886945 3.429474 4.798159 2.473022 4.863969 2.840706 6.368247 6.895497 2.766936 3.445992 5.785299 0.000000 2.368961 6.247867 4.779537 6.084022 0.992711 6.812155 4.198291 5.946639 4.217566 4.951878 4.024725 4.822078 2.575095 3.669534 1.995478 4.286382 3.756687 5.466782 4.628728 6.090858 5.752907 4.854688 5.175533 4.257911 5.046782 2.886553 3.873613 2.427971 2.876438 4.610286 6.927801 5.709846 6.248535 0.000000 2.776889 6.260920 5.802534 4.809069 3.719115 4.633750 2.425452 3.997652 2.759780 4.816756 4.826163 4.180923 3.573738 2.666907 4.269323 2.185336 1.092475 3.444673 2.164048 3.927111 3.454340 2.722084 4.651441 5.397553 4.807120 3.260600 2.241853 4.896479 5.075784 3.654465 6.543795 6.569491 4.656499 3.053864 0.000000 4.877942 7.289422 8.282320 4.913424 7.036040 4.559662 6.121492 6.163824 2.664736 6.342630 6.876873 4.866482 6.311394 4.092943 7.166182 2.186045 3.432161 1.096882 3.912841 2.160331 3.434179 5.376728 6.652423 6.904646 4.812279 6.576345 4.528776 7.179511 8.205261 2.500270 7.221672 8.725899 4.075405 6.129341 4.354257 0.000000 6.535232 9.498978 10.116231 7.056662 8.042533 2.601218 5.828350 4.927228 4.633149 8.385153 8.795972 7.021805 7.915922 5.933700 8.576398 3.464349 3.929252 2.179868 3.440744 1.093337 2.163491 4.646615 8.507092 8.948906 7.135136 7.985926 6.059053 8.721242 9.598362 4.767103 9.455082 10.690839 6.224374 7.088236 5.020095 2.506315 0.000000 7.107297 10.627074 10.397335 8.523450 7.500583 1.018254 3.698671 1.709362 6.098273 9.250957 9.381864 8.292797 8.108194 6.849428 8.496187 4.684203 3.908336 4.399534 2.494699 3.245134 1.955769 2.335425 9.059877 9.821995 8.742775 7.815008 6.517247 8.971250 9.318560 6.690230 10.736487 11.166526 7.947876 6.715300 4.599665 5.362811 3.592845 0.000000 5.810365 9.185747 8.058048 7.947047 5.130152 4.743862 0.994580 2.377732 6.112356 7.728539 7.515936 7.421043 6.092579 5.979580 6.251883 5.197541 3.791259 5.988730 3.256334 5.687533 4.438336 1.958418 7.289457 8.225384 8.134452 5.443849 5.313057 7.084645 6.702087 6.980887 9.505625 8.933962 7.827163 4.804161 3.391517 7.070903 6.593797 4.009214 0.000000 0.4622049 0.1438602 0.1198597 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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11765 LenP2D= 37102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.42D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1160.26946202911 -1160.41459119199 -0.145129162880 -1160.59273965652 -0.178148464527 -1159.50843455428 1.084305102240 -1160.56386172581 -1.055427171536 -1160.69000618522 -0.126144459411 -1160.69098578563 -0.000979600410 -1160.69138726148 -0.000401475846 -1160.69141801680 -0.000030755325 -1160.69143918339 -0.000021166581 -1160.69130505196 0.000134131431 -1160.69130576231 -0.000000710354 -1160.69130563731 0.000000124994 -1160.69130584309 -0.000000205775 -1160.69130585408 -0.000000010987 -1160.69130585472 -0.000000000641 -1160.69130585481 -0.000000000095 -1160.69130585480 0.000000000014 -1160.69130585 18 1.157145264278e+03 -6.558466931538e+03 2.321691989581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23855667e-01 9.43885430e-01 -1.41242916e-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 8 8 8 8 8 8 8 8 7 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 -0.013487954 -0.008961074 0.029592162 0.022301056 -0.001594374 0.014377891 0.023843923 -0.016764877 0.011118130 0.013488583 0.009103921 -0.026441201 -0.017896417 -0.030267800 -0.005171376 -0.021436939 0.018589550 0.017469020 0.023078078 -0.011176027 0.003644904 -0.044533897 -0.009746388 -0.015706330 0.020463448 0.004060246 -0.010857804 -0.008528245 0.010120331 0.005427060 -0.005830941 0.012804177 -0.007298591 -0.002831087 -0.011300320 0.004352246 0.020535600 -0.008460774 0.002511372 -0.011118978 0.026331301 0.007193248 0.007357406 0.007318128 0.001463927 -0.009789618 -0.012062936 -0.006010285 0.015821666 0.003229303 0.002478060 -0.001193871 0.004598862 0.003268138 0.014738833 -0.005065878 -0.003740432 0.001055148 0.010669964 0.006588189 -0.009631214 0.003331097 -0.001450435 0.019835263 0.011594472 0.011042497 -0.013059510 -0.007527577 -0.008934095 0.003018862 -0.000653298 0.003281408 0.003545221 -0.004394498 0.013156085 -0.000458113 -0.004251057 -0.012158740 -0.003991830 -0.003800795 -0.009303651 0.010892368 0.008135507 0.006611280 0.002306731 -0.001794497 -0.003351185 0.003850081 0.000483629 0.007243386 0.000331895 0.015282147 -0.008830545 -0.002607986 -0.005957853 -0.016850162 -0.013238419 0.011691487 -0.000096516 -0.013379913 0.010276196 0.003946466 0.001534836 -0.004347083 0.000706318 0.002050300 0.005222949 0.003034899 -0.005223158 0.000701310 0.001032766 -0.007781472 -0.016814566 -0.016794135 -0.004029734 -0.008602905 -0.006543969 0.044533897 0.011972958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1160.73693269041 -1160.73701580150 -0.000083111089 -1160.73701361807 0.000002183432 -1160.73701697730 -0.000003359236 -1160.73693183777 0.000085139538 -1160.73693173387 0.000000103897 -1160.73693217228 -0.000000438414 -1160.73693245101 -0.000000278725 -1160.73693246661 -0.000000015606 -1160.73693246727 -0.000000000661 -1160.73693246739 -0.000000000116 -1160.73693246744 -0.000000000051 -1160.73693247 12 1.155568764383e+03 -6.490580051294e+03 2.288979231084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O 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5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13245 0.85928 0.94554 0.92707 1.18719 1.04772 1.15956 0.38230 0.26105 0.37864 1.13232 0.85949 0.94130 0.92372 1.08077 1.08865 1.27473 0.38475 0.31186 0.46431 1.13234 0.85947 0.94256 0.92922 1.03458 1.13315 1.27399 0.26809 0.41705 0.46861 1.13233 0.85947 0.94187 0.92591 1.15160 1.10644 1.18343 0.36956 0.34681 0.43483 1.13236 0.85948 0.94773 0.90677 0.96422 1.13789 1.33270 0.22741 0.40755 0.52161 1.13229 0.85944 0.94762 0.89771 1.03760 1.17478 1.24697 0.28190 0.35131 0.47148 1.13234 0.85940 0.95247 0.89086 1.18257 1.04897 1.22157 0.40940 0.26855 0.45636 1.13250 0.85923 0.96502 0.88169 1.04208 1.23659 1.10559 0.22600 0.45407 0.42515 1.15911 0.83113 0.81387 0.75539 0.93788 1.10651 1.07554 0.11381 0.36652 0.27878 1.17441 0.81397 0.73945 0.55628 0.75720 0.86158 0.94091 0.04714 0.08307 0.18977 1.17441 0.81402 0.74136 0.54553 0.82368 0.83472 0.90182 0.07641 0.06829 0.10890 1.17442 0.81394 0.73850 0.56935 0.90118 0.79512 0.85981 0.11639 0.10304 0.09851 1.17445 0.81394 0.74778 0.53793 0.80110 0.83514 0.91434 0.08641 -0.00865 0.13498 1.17445 0.81402 0.74535 0.56162 0.87216 0.78197 0.87837 0.05659 0.02696 0.19903 1.17438 0.81416 0.74249 0.62546 0.77494 0.89000 0.93246 0.07204 0.16333 0.18412 1.17435 0.81411 0.76235 0.30464 0.82577 0.91345 0.84379 -0.07568 -0.19630 0.15504 1.17430 0.81394 0.74654 0.59084 0.92282 0.90225 0.80884 0.09685 0.15613 0.22388 1.17438 0.81408 0.75198 0.55329 0.91924 0.89556 0.79958 0.10827 0.15908 0.23061 1.17422 0.81396 0.74294 0.45239 0.92070 0.86994 0.85801 -0.16284 -0.00441 0.20595 1.17434 0.81411 0.75204 0.53299 0.93117 0.88993 0.80843 0.06731 0.13575 0.21693 1.17445 0.81390 0.77295 0.34808 0.78654 0.92113 0.81966 0.03267 0.06342 0.14844 1.17461 0.81383 0.80357 0.23005 0.82302 0.86198 0.76120 0.08679 0.12206 0.15964 0.51030 0.25683 0.51139 0.26634 0.51111 0.26433 0.51169 0.25690 0.51237 0.26251 0.51247 0.29792 0.51229 0.23649 0.49643 0.20858 0.47859 0.15139 0.47864 0.15525 0.47926 0.16400 0.48328 0.16282 0.51136 0.18777 0.51440 0.24790 0.51007 0.22959 0.44728 0.16358 0.46890 0.13581 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 O O O O O O O O N 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 -0.280801 -0.461905 -0.459046 -0.452242 -0.437728 -0.401103 -0.422495 -0.327930 -0.438554 -0.163759 -0.089139 -0.170260 -0.037428 -0.110532 -0.373375 0.478477 -0.436387 -0.406059 0.129141 -0.323002 0.118741 0.163232 0.232871 0.222269 0.224563 0.231401 0.225125 0.189616 0.251218 0.294987 0.370025 0.366114 0.356739 0.353893 0.300864 0.237706 0.260335 0.389135 0.395293 0.00000 5.93725746e-01 1.54692293e+00 -2.03025705e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5091 3.9319 -0.0516 4.2119 -149.6318 -127.5917 -126.0829 8.2532 0.9733 9.8439 -15.1963 6.8437 8.3526 8.2532 0.9733 9.8439 102.1679 66.9421 -3.9759 -45.8712 5.8488 -7.4332 0.3253 2.7660 -9.9081 -15.7229 -8736.4265 -2244.8710 -596.7629 56.0757 -12.7396 164.7613 168.3243 75.8968 35.9521 -1715.3036 -1394.5803 -446.2709 -19.9138 22.8750 36.6525 0 -1160.7369325 8.176E-9 5.543E-5 -11.2981059,5.08816,6.2099459,6.1360498,0.7236583,7.3186643 C01 [X(C13H17N1O8)] 0.5937257 1.5469229 -0.0203026 @ 0.000063361 -0.000097592 0.000038408 -0.000026908 -0.000020412 -0.000026540 -0.000109926 -0.000138921 -0.000067626 0.000073489 0.000061424 0.000011191 0.000066588 -0.000001562 0.000042986 0.000071341 0.000044791 0.000025057 -0.000099544 0.000047508 0.000023759 -0.000125552 -0.000030035 -0.000030637 0.000015184 0.000095305 -0.000018835 0.000066996 -0.000120032 -0.000058455 0.000069167 0.000230220 0.000041353 -0.000117998 0.000016009 0.000059497 -0.000075415 0.000006102 -0.000031223 0.000093938 0.000065428 -0.000076818 -0.000057912 -0.000048693 0.000047769 -0.000065424 -0.000067343 -0.000007412 -0.000011122 0.000008552 0.000023310 -0.000001560 0.000007092 -0.000009201 0.000005553 0.000048096 -0.000011045 -0.000003365 -0.000026321 0.000016695 -0.000112062 -0.000016363 0.000005554 0.000210659 -0.000060277 0.000008299 -0.000010268 0.000011817 0.000034602 -0.000020921 -0.000003973 0.000017995 0.000025372 -0.000015858 0.000002792 0.000027029 0.000004125 -0.000032423 -0.000020834 -0.000024306 0.000022547 0.000034223 -0.000022883 0.000000392 0.000002198 0.000007594 -0.000023310 0.000002748 -0.000037704 0.000042841 0.000006231 0.000023221 0.000019779 0.000011195 0.000087084 0.000048884 -0.000039863 -0.000040517 -0.000018831 -0.000016032 0.000022503 -0.000056173 0.000005404 0.000008099 -0.000034171 -0.000004504 -0.000000898 0.000001597 0.000000700 0.000007341 0.000002204 0.000051237 -0.000021215 -0.000024265 0.000016597 -0.000007406 -0.000010544 298.1409999999998 AuxInfo=1/0/N:18,20,17,15,16,19,21,13,11,10,12,14,22,9,5,6,3,2,4,7,8,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,13.3,21.1/rA:39OOOOOOOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s4s10;s1s11;s1s9s12;s5s13;s9;s16;s16;s17;s18;s6s19s20;s7s8s19;s10;s11;s12;s13;s14;s15;s15;s9;s2;s3;s4;s5;s17;s18;s20;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000129904 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H17NO8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1409999999998 0 1 AuxInfo=1/0/N:18,20,17,15,16,19,21,13,11,10,12,14,22,9,5,6,3,2,4,7,8,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,13.3,21.1/rA:39OOOOOOOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s4s10;s1s11;s1s9s12;s5s13;s9;s16;s16;s17;s18;s6s19s20;s7s8s19;s10;s11;s12;s13;s14;s15;s15;s9;s2;s3;s4;s5;s17;s18;s20;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12577.inp" -scrdir="/scratch/" chk=000129904-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 000129904 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 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000065 0.033570 0.009397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.924134e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1885.2951186386 254 596 254 83 83 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 39 39 39 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 0 298.1409999999998 AuxInfo=1/0/N:18,20,17,15,16,19,21,13,11,10,12,14,22,9,5,6,3,2,4,7,8,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,13.3,21.1/rA:39OOOOOOOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s4s10;s1s11;s1s9s12;s5s13;s9;s16;s16;s17;s18;s6s19s20;s7s8s19;s10;s11;s12;s13;s14;s15;s15;s9;s2;s3;s4;s5;s17;s18;s20;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.197050 0.000000 3.731322 2.872530 0.000000 3.778133 2.895591 4.850261 0.000000 2.823431 6.206790 4.319184 6.440745 0.000000 6.951480 10.379132 10.387917 8.143344 7.669808 0.000000 4.958806 8.393314 7.458714 7.043351 4.649387 4.262230 0.000000 6.655307 10.215523 9.600089 8.421079 6.578354 2.606865 2.317016 0.000000 2.403844 4.924299 5.637139 2.972923 4.949620 5.663748 5.123816 6.166416 0.000000 2.887523 1.466897 2.466568 2.391300 4.976073 9.058223 6.931373 8.776998 3.792586 0.000000 2.462928 2.402673 1.462316 3.780139 3.854797 9.271561 6.788292 8.767147 4.262900 1.536211 0.000000 2.468341 2.482715 3.825202 1.467640 5.147013 7.969942 6.518092 8.068927 2.448411 1.532860 2.539643 0.000000 1.489638 3.773098 2.423108 4.238170 2.464958 8.086267 5.385844 7.394234 3.732906 2.514344 1.538990 2.938075 0.000000 1.496685 3.836277 4.258905 2.492245 4.170250 6.590490 5.051114 6.571515 1.432590 2.528398 2.951047 1.546430 2.476999 0.000000 2.402611 4.972589 3.000392 5.710841 1.463820 8.555223 5.677728 7.678404 4.798881 3.905437 2.574146 4.337411 1.530125 3.770681 0.000000 3.183175 6.249434 6.659020 4.165638 5.138648 4.239929 4.208597 4.878927 1.426165 5.015169 5.365719 3.790222 4.513883 2.507125 5.382902 0.000000 3.312878 6.750002 6.640740 4.918579 4.558937 3.759952 2.801715 3.704541 2.485336 5.368753 5.528502 4.449503 4.388476 2.957846 5.102855 1.406931 0.000000 4.482932 7.335702 7.998949 5.014489 6.382980 3.686989 5.050080 5.089439 2.454502 6.222061 6.653930 4.854767 5.880695 3.786916 6.683197 1.428568 2.440378 0.000000 4.662119 8.154633 7.951021 6.210730 5.433099 2.475492 2.407271 2.424152 3.779375 6.767212 6.900773 5.852419 5.676779 4.377507 6.224189 2.456313 1.423006 2.816060 0.000000 5.544440 8.636062 9.108262 6.282451 7.026884 2.401045 4.863245 4.279540 3.749788 7.454997 7.821372 6.156996 6.888031 4.969115 7.563931 2.467344 2.835991 1.400605 2.456105 0.000000 5.640403 9.017977 9.109748 6.814222 6.635231 1.380418 3.715439 2.862673 4.284974 7.710489 7.950646 6.597791 6.824019 5.226948 7.387623 2.860235 2.478905 2.444874 1.435143 1.418631 0.000000 5.403929 8.946417 8.353744 7.230446 5.504586 2.879212 1.387469 1.277489 5.006583 7.504719 7.497027 6.820548 6.143087 5.317768 6.510196 3.806274 2.521811 4.279971 1.464412 3.782002 2.485303 0.000000 3.313594 2.122371 2.672316 2.565330 5.143439 8.949291 6.552235 8.469025 4.108476 1.112503 2.172711 2.154815 2.783202 2.789967 4.232134 5.147051 5.293376 6.409137 6.619393 7.539726 7.649731 7.218372 0.000000 2.720692 2.600563 2.127149 4.134497 4.155454 9.636070 7.463441 9.328131 4.447773 2.161602 1.112072 2.807016 2.182457 3.355736 2.803144 5.635952 5.978855 6.809562 7.360939 8.035283 8.299073 8.067078 3.082424 0.000000 2.732123 2.694133 4.192634 2.134262 5.419400 8.336959 7.208276 8.646924 2.676191 2.175652 2.828625 1.113104 3.363838 2.177006 4.533628 4.097784 4.956637 4.986367 6.346968 6.354895 6.957633 7.416049 3.081132 2.639110 0.000000 2.132761 4.110895 2.660142 4.345360 2.697125 7.892770 4.804086 6.947372 4.007043 2.769157 2.181153 3.301268 1.111628 2.698498 2.170302 4.598872 4.219687 6.022473 5.423065 6.917582 6.684877 5.709083 2.573858 3.102303 4.006101 0.000000 2.132063 4.171630 4.376234 2.709533 4.284599 6.373885 4.425427 6.073466 2.085161 2.784211 3.315952 2.182947 2.693449 1.110958 4.045085 2.693686 2.724912 4.039643 4.062495 5.041623 5.068923 4.819211 2.584265 4.001961 3.095851 2.435740 0.000000 2.653897 5.063131 3.373518 5.939005 2.134662 8.939301 6.463997 8.306320 4.950353 4.181693 2.797187 4.486845 2.168399 4.082399 1.111209 5.639779 5.576943 6.825439 6.721164 7.773115 7.750939 7.151810 4.755147 2.566001 4.405222 3.088912 4.612808 0.000000 3.374113 5.187301 2.700840 6.323672 2.065182 9.450315 6.243332 8.363905 5.762949 4.268415 2.850132 5.012303 2.165033 4.612951 1.100247 6.366159 5.997851 7.704351 7.081397 8.566446 8.314914 7.222549 4.471048 3.183597 5.276194 2.499711 4.747998 1.803001 0.000000 2.772855 5.004868 5.935428 3.222698 5.361716 6.154943 5.993830 6.910445 1.024410 4.074643 4.490294 2.641123 4.151775 2.084580 5.099032 2.084416 3.307619 2.661212 4.503891 4.035347 4.804597 5.798422 4.614997 4.423267 2.428338 4.644563 2.978346 5.026321 6.102913 0.000000 4.752452 0.991100 3.767107 2.507549 6.963599 10.443629 8.691787 10.411299 5.033392 2.008703 3.270982 2.635309 4.503179 4.090996 5.812576 6.350094 6.937409 7.338533 8.312245 8.641906 9.093011 9.163097 2.390683 3.511078 2.919195 4.724915 4.344961 5.941998 6.075308 5.121529 0.000000 4.438713 2.419619 0.992505 4.868021 5.289503 11.110730 8.312815 10.426921 6.114493 2.553178 1.995751 4.019672 3.276093 4.765267 3.934843 7.245868 7.350829 8.538277 8.696617 9.712537 9.805283 9.169706 2.809210 2.431140 4.317973 3.520787 4.918967 4.170913 3.642305 6.340707 3.291443 0.000000 4.000046 3.837554 5.691978 0.992538 6.739104 7.484336 6.888656 8.021889 2.557129 3.256834 4.515257 2.013926 4.748071 2.585343 6.171498 3.623920 4.546800 4.263694 5.749463 5.524203 6.177680 6.886945 3.429474 4.798159 2.473022 4.863969 2.840706 6.368247 6.895497 2.766936 3.445992 5.785299 0.000000 2.368961 6.247868 4.779537 6.084021 0.992711 6.812155 4.198291 5.946638 4.217566 4.951878 4.024725 4.822079 2.575095 3.669533 1.995478 4.286382 3.756687 5.466783 4.628728 6.090858 5.752906 4.854687 5.175533 4.257911 5.046782 2.886553 3.873613 2.427971 2.876437 4.610285 6.927801 5.709846 6.248536 0.000000 2.776889 6.260921 5.802534 4.809069 3.719114 4.633750 2.425451 3.997651 2.759781 4.816756 4.826163 4.180924 3.573738 2.666907 4.269323 2.185336 1.092475 3.444674 2.164047 3.927111 3.454339 2.722083 4.651441 5.397553 4.807120 3.260600 2.241853 4.896478 5.075783 3.654465 6.543795 6.569491 4.656500 3.053864 0.000000 4.877942 7.289422 8.282320 4.913424 7.036040 4.559662 6.121492 6.163824 2.664736 6.342629 6.876874 4.866482 6.311394 4.092943 7.166182 2.186045 3.432161 1.096882 3.912841 2.160331 3.434179 5.376727 6.652423 6.904645 4.812279 6.576345 4.528775 7.179510 8.205260 2.500271 7.221672 8.725899 4.075405 6.129341 4.354257 0.000000 6.535233 9.498979 10.116231 7.056662 8.042533 2.601217 5.828350 4.927228 4.633149 8.385153 8.795973 7.021805 7.915922 5.933700 8.576397 3.464349 3.929253 2.179869 3.440744 1.093336 2.163491 4.646614 8.507092 8.948906 7.135136 7.985926 6.059053 8.721242 9.598361 4.767104 9.455083 10.690839 6.224374 7.088236 5.020095 2.506316 0.000000 7.107297 10.627074 10.397335 8.523449 7.500582 1.018254 3.698670 1.709362 6.098272 9.250957 9.381864 8.292797 8.108194 6.849428 8.496186 4.684202 3.908336 4.399534 2.494699 3.245134 1.955769 2.335424 9.059876 9.821995 8.742775 7.815008 6.517247 8.971250 9.318559 6.690230 10.736487 11.166526 7.947876 6.715299 4.599665 5.362811 3.592844 0.000000 5.810365 9.185747 8.058048 7.947046 5.130152 4.743863 0.994580 2.377732 6.112356 7.728538 7.515936 7.421043 6.092579 5.979580 6.251883 5.197540 3.791259 5.988731 3.256334 5.687534 4.438337 1.958419 7.289457 8.225384 8.134452 5.443849 5.313057 7.084644 6.702087 6.980887 9.505626 8.933962 7.827164 4.804161 3.391517 7.070903 6.593797 4.009214 0.000000 C13H17NO8 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 0 298.1409999999998 AuxInfo=1/0/N:18,20,17,15,16,19,21,13,11,10,12,14,22,9,5,6,3,2,4,7,8,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,13.3,21.1/rA:39OOOOOOOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s4s10;s1s11;s1s9s12;s5s13;s9;s16;s16;s17;s18;s6s19s20;s7s8s19;s10;s11;s12;s13;s14;s15;s15;s9;s2;s3;s4;s5;s17;s18;s20;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4622049 0.1438602 0.1198597 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= 13861 NPrTT= 71389 LenC2= 11765 LenP2D= 37102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.42D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1160.34903102702 -1160.47928489131 -0.130253864294 -1160.63146389456 -0.152179003250 -1159.43082668216 1.200637212403 -1160.59435957935 -1.163532897196 -1160.73579607861 -0.141436499258 -1160.73642662745 -0.000630548838 -1160.73694786331 -0.000521235862 -1160.73697036748 -0.000022504171 -1160.73699449984 -0.000024132357 -1160.73694027232 0.000054227518 -1160.73694060997 -0.000000337644 -1160.73694066748 -0.000000057515 -1160.73694084529 -0.000000177811 -1160.73694086440 -0.000000019104 -1160.73694086488 -0.000000000479 -1160.73694086494 -0.000000000060 -1160.73694086501 -0.000000000072 -1160.73694087 18 1.155568709849e+03 -6.490579967957e+03 2.288979198605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712451. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.41D+02 1.26D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 2.34D+02 3.68D+00. 117 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.01D+00 9.73D-02. 117 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 9.06D-04 2.29D-03. 91 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.73D-07 3.32D-05. 11 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.24D-11 2.30D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 3.18D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 572 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.024 2.753 188.354 2.711 -23.897 116.732 424.372 6.406 355.092 4.127 -76.596 209.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3680S Wed Jul 5 01:38:39 2017 -18.82933 -18.79038 -18.78844 -18.78732 -18.78728 -18.78011 -18.76925 -18.75294 -14.04300 -10.05777 -10.00895 -9.98920 -9.98022 -9.97211 -9.96810 -9.96744 -9.96393 -9.94345 -9.94275 -9.93498 -9.92819 -9.92522 -1.03714 -0.98045 -0.97437 -0.95638 -0.94992 -0.94897 -0.93143 -0.91997 -0.87793 -0.79552 -0.73470 -0.72796 -0.71443 -0.68391 -0.63813 -0.62740 -0.60548 -0.58081 -0.56741 -0.56197 -0.54415 -0.51623 -0.50412 -0.50172 -0.48756 -0.47640 -0.46292 -0.45262 -0.44763 -0.44090 -0.43553 -0.42900 -0.42056 -0.41417 -0.40606 -0.39630 -0.39411 -0.38086 -0.37273 -0.37035 -0.36472 -0.35505 -0.34967 -0.34560 -0.33319 -0.32959 -0.31620 -0.31103 -0.29791 -0.29723 -0.29328 -0.27148 -0.26333 -0.25649 -0.25398 -0.25237 -0.24375 -0.23418 -0.23048 -0.21585 -0.19358 -0.10452 -0.04377 -0.01555 0.00161 0.02284 0.02569 0.04106 0.05125 0.06937 0.07063 0.07187 0.08588 0.09025 0.09535 0.10255 0.10465 0.11054 0.11974 0.12594 0.12809 0.13274 0.13843 0.14327 0.14606 0.15010 0.16090 0.16504 0.17252 0.18424 0.18951 0.20012 0.20295 0.20506 0.21376 0.22024 0.23798 0.24223 0.25193 0.25612 0.26259 0.26412 0.27113 0.27812 0.29107 0.30108 0.31248 0.31848 0.32376 0.33460 0.33929 0.34420 0.34753 0.35298 0.36302 0.36643 0.36807 0.38273 0.38329 0.38974 0.39332 0.39538 0.39818 0.40861 0.41402 0.41868 0.42964 0.43770 0.44845 0.45284 0.46177 0.47403 0.48175 0.50064 0.50739 0.51747 0.52309 0.53678 0.54605 0.58565 0.59393 0.60372 0.60822 0.62252 0.62938 0.63719 0.64037 0.65059 0.66397 0.69067 0.71563 0.72155 0.72687 0.73166 0.74376 0.76015 0.76462 0.77364 0.77702 0.79965 0.81179 0.81496 0.83721 0.84397 0.86487 0.87224 0.87749 0.89045 0.89830 0.91022 0.91812 0.93270 0.93755 0.94037 0.95505 0.96324 0.98704 0.99442 1.00914 1.02542 1.03625 1.04520 1.04817 1.06076 1.06806 1.10197 1.10923 1.12637 1.13747 1.15073 1.15506 1.17221 1.19569 1.20399 1.22932 1.25206 1.29788 1.34842 1.39917 1.42389 1.48552 1.53887 1.58915 1.65833 1.69020 1.70607 1.74400 1.75356 1.77488 1.79918 22.24109 22.40937 22.47353 22.51872 22.54155 22.55194 22.57605 22.60417 22.62830 22.64469 22.65297 22.69301 22.76615 31.53267 41.44495 41.46249 41.49762 41.52227 41.53003 41.53276 41.54325 41.55013 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 O O O O O O O O N 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 -0.280804 -0.461905 -0.459028 -0.452235 -0.437730 -0.401097 -0.422498 -0.327926 -0.438589 -0.163807 -0.089162 -0.170224 -0.037475 -0.110518 -0.373367 0.478536 -0.436371 -0.406079 0.129153 -0.323008 0.118721 0.163224 0.232894 0.222291 0.224547 0.231425 0.225115 0.189618 0.251218 0.294993 0.370026 0.366116 0.356739 0.353894 0.300849 0.237706 0.260329 0.389136 0.395294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O O O N C C C C C C C C C C C C C -0.280804 -0.091879 -0.092912 -0.095496 -0.083836 -0.011960 -0.027205 -0.327926 -0.143596 0.069087 0.133128 0.054323 0.193950 0.114597 0.067469 0.478536 -0.135522 -0.168374 0.129153 -0.062679 0.118721 0.163224 0.00000 -6.10702527e-01 -1.54034788e+00 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