Gaussian 09 GINC-KIMIK2110 CBGUSER 000030019 EM64L-G09RevD.01 1-May-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 220.13999999999993 0 1 AuxInfo=1/0/N:16,17,10,13,14,8,9,7,11,12,15,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s7;s1s4s6;s2s5s6;s8;s9;s3s4s5;s13;s14;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s4;s5;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10356.inp" -scrdir="/scratch/" chk=000030019.chk nprocshared=8 mem=21GB #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 000030019 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 16 16 16 17 17 11 12 15 11 15 28 12 15 29 7 9 11 12 8 10 18 13 19 20 14 21 22 23 24 25 16 26 27 17 30 31 32 33 34 35 1.2306 1.2308 1.2322 1.3869 1.3897 1.0162 1.3869 1.3896 1.0162 1.5392 1.5356 1.5254 1.5254 1.54 1.5308 1.0992 1.5306 1.0947 1.0925 1.4925 1.0959 1.0925 1.0952 1.094 1.0911 1.5214 1.0933 1.0958 1.3377 1.0868 1.0947 1.0947 1.0946 1.0846 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 12 12 15 7 7 7 9 9 11 6 6 6 8 8 10 7 7 7 13 13 19 6 6 6 14 14 21 7 7 7 23 23 24 1 1 4 2 2 5 8 8 8 16 16 26 9 9 17 3 3 4 13 13 13 31 31 32 14 14 34 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 15 28 28 15 29 29 9 11 12 11 12 12 8 10 18 10 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 4 6 6 5 6 6 16 26 27 26 27 27 17 30 30 4 5 5 31 32 33 32 33 33 34 35 35 126.9223 116.5371 116.3249 126.9195 116.5334 116.3289 109.2892 107.0235 107.0276 109.5202 109.5242 114.3126 112.4666 109.6959 109.6457 109.8095 107.7569 107.3169 113.4809 110.531 111.8154 107.4062 105.9643 107.3071 110.775 112.2671 112.98 106.8968 107.2102 106.3534 110.5186 113.0394 114.058 106.7525 102.721 109.0271 122.3021 122.8859 114.7126 122.3094 122.8787 114.7121 111.3609 111.559 109.9662 106.4868 109.6609 107.6809 123.6871 118.2027 118.0936 122.4137 122.42 115.1197 111.1245 110.9764 110.2499 108.3188 108.0359 108.0241 120.3404 121.7838 117.8757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 28 28 11 11 28 28 15 15 29 29 12 12 29 29 9 9 9 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 9 9 12 12 7 7 9 9 11 11 6 6 6 10 10 10 18 18 18 6 6 6 8 8 8 18 18 18 7 7 7 19 19 19 20 20 20 6 6 21 21 22 22 8 8 8 26 26 26 27 27 27 9 9 30 30 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 10 18 8 10 18 8 10 18 14 21 22 14 21 22 14 21 22 1 4 1 4 1 4 2 5 2 5 2 5 13 19 20 13 19 20 13 19 20 23 24 25 23 24 25 23 24 25 16 26 27 16 26 27 16 26 27 17 30 17 30 17 30 31 32 33 31 32 33 31 32 33 34 35 34 35 169.2844 -14.246 -5.1496 171.3201 -179.7542 -2.1834 -5.31 172.2608 -169.2399 14.2966 5.1629 -171.3006 179.7262 2.1556 5.3135 -172.2572 58.4122 -64.1048 178.2831 -60.103 177.38 59.7679 176.9345 54.4175 -63.1946 -173.9159 66.6617 -53.6107 -56.9689 -176.3913 63.3363 69.13 -50.2924 -170.5649 87.412 -89.0345 -30.9529 152.6005 -154.269 29.2845 -87.4317 89.0092 30.9378 -152.6213 154.2516 -29.3075 -177.2916 61.9804 -57.497 -54.8387 -175.5667 64.9559 61.7483 -58.9797 -178.4571 -171.9115 68.5108 -56.7881 64.0074 -55.5704 179.1308 -52.8558 -172.4335 62.2676 177.0684 58.2407 -61.1647 -60.4575 -179.2852 61.3094 53.9963 -64.8314 175.7632 119.0586 -62.45 -118.3397 60.1518 -4.6272 173.8642 -60.6631 59.9335 179.5801 61.1557 -178.2477 -58.6011 177.393 -62.0104 57.6362 179.2939 -0.7679 0.8009 -179.2609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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= 9591 NPrTT= 48616 LenC2= 8907 LenP2D= 29554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.33D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00178 0.00333 0.00382 0.00459 0.00588 0.00631 0.00841 0.01513 0.01714 0.01822 0.01855 0.01876 0.02372 0.02913 0.02919 0.03258 0.03608 0.03614 0.03922 0.04143 0.04474 0.04782 0.04901 0.04976 0.05038 0.05240 0.05462 0.05558 0.05598 0.05610 0.05966 0.06409 0.08219 0.08366 0.08943 0.09295 0.12152 0.12190 0.12888 0.13692 0.15694 0.15815 0.15881 0.15992 0.15997 0.16000 0.16010 0.16012 0.16027 0.16094 0.16251 0.17205 0.19860 0.20989 0.22090 0.22262 0.22461 0.23447 0.23648 0.24322 0.24958 0.25020 0.25645 0.28662 0.29120 0.29283 0.29552 0.30377 0.30978 0.31467 0.32817 0.33755 0.34033 0.34045 0.34219 0.34269 0.34279 0.34327 0.34363 0.34471 0.34542 0.34863 0.34916 0.35165 0.35228 0.35420 0.35507 0.35719 0.43851 0.44728 0.44947 0.44988 0.47214 0.47460 0.58356 0.86251 0.90199 0.90803 RFO step: Lambda=-3.90135051D-08. 1 2 3 0.00107346 0.00000104 0.00000000 0.00000067 0.00000005 0.00000005 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 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 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 2.37594 2.37604 2.37287 2.66717 2.65619 1.93744 2.66694 2.65820 1.93768 3.06290 2.94759 2.90891 2.90387 2.93905 2.92490 2.10064 2.92587 2.09022 2.09499 2.86874 2.08853 2.08229 2.08680 2.08681 2.08404 2.91756 2.09386 2.09638 2.56326 2.07710 2.09054 2.08998 2.08843 2.07141 2.07275 2.21987 2.04049 2.01926 2.21298 2.04272 2.01822 1.95185 1.84334 1.86118 1.91783 1.92491 1.96320 1.94824 1.96039 1.84932 1.93838 1.88041 1.88184 1.96939 1.93087 1.90585 1.88811 1.90435 1.86203 1.98391 1.88245 1.88069 1.90628 1.91320 1.89529 1.90516 1.94913 1.97004 1.88055 1.87749 1.87808 2.08802 2.16411 2.02828 2.09085 2.16244 2.02772 1.95707 1.92616 1.90369 1.90701 1.91004 1.85715 2.16843 2.02379 2.09085 2.14636 2.14587 1.99046 1.93865 1.93716 1.94273 1.87860 1.88135 1.88271 2.11956 2.12065 2.04294 2.98623 -0.23225 -0.06025 3.00445 -3.13316 -0.02469 -0.08569 3.02279 -2.90682 0.30288 0.08171 -2.99178 3.09535 -0.01313 0.10496 -3.00353 0.90361 -1.28673 2.94596 -1.18205 2.91080 0.86030 3.00912 0.81878 -1.23172 3.02137 0.90505 -1.13797 -1.22059 2.94628 0.90325 0.95338 -1.16294 3.07722 1.52222 -1.53876 -0.58576 2.63645 -2.73743 0.48478 -1.57437 1.49601 0.54832 -2.66448 2.69604 -0.51677 2.74239 0.62438 -1.41986 -1.33835 2.82684 0.78259 0.71895 -1.39906 2.83988 3.05368 0.97613 -1.14265 0.85797 -1.21957 2.94483 -1.19845 3.00719 0.88841 3.12040 0.99004 -1.04428 -1.02071 3.13211 1.09779 0.99862 -1.13175 3.11712 1.91193 -1.24631 -2.26831 0.85664 -0.19373 2.93121 -1.06123 1.02813 3.12540 1.08002 -3.11381 -1.01654 3.10710 -1.08672 1.01055 3.12802 -0.02287 0.00367 3.13597 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00026 -0.00012 0.00020 -0.00018 -0.00012 0.00029 -0.00006 0.00034 0.00007 -0.00005 0.00010 -0.00002 0.00022 -0.00019 0.00019 -0.00022 0.00076 0.00084 0.00080 0.00074 0.00081 0.00077 0.00074 0.00082 0.00078 0.00065 0.00047 0.00063 0.00057 0.00039 0.00055 0.00069 0.00052 0.00067 -0.00053 -0.00013 -0.00039 0.00001 -0.00054 -0.00014 0.00004 0.00016 -0.00010 0.00002 0.00009 0.00021 0.00033 0.00042 0.00037 0.00028 0.00037 0.00032 0.00023 0.00031 0.00027 0.00024 0.00018 0.00029 0.00026 0.00021 0.00031 0.00033 0.00028 0.00038 -0.00072 -0.00080 -0.00082 -0.00080 -0.00088 -0.00090 -0.00070 -0.00078 -0.00080 0.00198 0.00176 0.00201 0.00179 0.00198 0.00176 -0.00041 -0.00038 -0.00040 -0.00035 -0.00032 -0.00034 -0.00030 -0.00028 -0.00030 -0.00016 -0.00019 0.00007 0.00004 2.37595 2.37608 2.37289 2.66723 2.65620 1.93746 2.66696 2.65824 1.93769 3.06293 2.94754 2.90898 2.90383 2.93922 2.92492 2.10067 2.92591 2.09020 2.09500 2.86876 2.08860 2.08230 2.08682 2.08682 2.08405 2.91759 2.09388 2.09639 2.56327 2.07712 2.09055 2.09000 2.08845 2.07142 2.07277 2.21988 2.04048 2.01927 2.21300 2.04272 2.01820 1.95171 1.84329 1.86120 1.91795 1.92495 1.96321 1.94826 1.96037 1.84940 1.93832 1.88039 1.88185 1.96935 1.93084 1.90582 1.88808 1.90442 1.86210 1.98407 1.88232 1.88064 1.90641 1.91312 1.89523 1.90511 1.94910 1.97004 1.88062 1.87756 1.87801 2.08797 2.16411 2.02829 2.09079 2.16245 2.02777 1.95707 1.92618 1.90363 1.90705 1.90999 1.85719 2.16836 2.02387 2.09084 2.14639 2.14587 1.99044 1.93867 1.93720 1.94271 1.87859 1.88135 1.88268 2.11959 2.12067 2.04289 2.98649 -0.23237 -0.06005 3.00427 -3.13328 -0.02440 -0.08575 3.02313 -2.90675 0.30283 0.08181 -2.99179 3.09557 -0.01332 0.10515 -3.00374 0.90437 -1.28589 2.94675 -1.18131 2.91161 0.86107 3.00986 0.81960 -1.23094 3.02202 0.90553 -1.13734 -1.22002 2.94667 0.90380 0.95408 -1.16242 3.07790 1.52169 -1.53888 -0.58615 2.63646 -2.73798 0.48464 -1.57433 1.49617 0.54822 -2.66446 2.69612 -0.51656 2.74272 0.62480 -1.41949 -1.33806 2.82720 0.78291 0.71918 -1.39874 2.84015 3.05391 0.97632 -1.14236 0.85823 -1.21936 2.94514 -1.19812 3.00747 0.88879 3.11968 0.98924 -1.04510 -1.02151 3.13123 1.09689 0.99792 -1.13252 3.11632 1.91390 -1.24456 -2.26629 0.85843 -0.19176 2.93297 -1.06164 1.02775 3.12499 1.07967 -3.11413 -1.01688 3.10680 -1.08700 1.01025 3.12786 -0.02306 0.00374 3.13601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.005328 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.113199e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 16 16 16 17 17 11 12 15 11 15 28 12 15 29 7 9 11 12 8 10 18 13 19 20 14 21 22 23 24 25 16 26 27 17 30 31 32 33 34 35 1.2573 1.2573 1.2557 1.4114 1.4056 1.0252 1.4113 1.4067 1.0254 1.6208 1.5598 1.5393 1.5367 1.5553 1.5478 1.1116 1.5483 1.1061 1.1086 1.5181 1.1052 1.1019 1.1043 1.1043 1.1028 1.5439 1.108 1.1094 1.3564 1.0992 1.1063 1.106 1.1052 1.0961 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 12 12 15 7 7 7 9 9 11 6 6 6 8 8 10 7 7 7 13 13 19 6 6 6 14 14 21 7 7 7 23 23 24 1 1 4 2 2 5 8 8 8 16 16 26 9 9 17 3 3 4 13 13 13 31 31 32 14 14 34 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 15 28 28 15 29 29 9 11 12 11 12 12 8 10 18 10 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 4 6 6 5 6 6 16 26 27 26 27 27 17 30 30 4 5 5 31 32 33 32 33 33 34 35 35 127.1893 116.9112 115.6952 126.7941 117.0391 115.6356 111.8328 105.6157 106.6378 109.8837 110.2891 112.4831 111.6258 112.3218 105.9582 111.0612 107.7397 107.8218 112.8376 110.6306 109.1974 108.1807 109.1114 106.6863 113.6696 107.8563 107.7554 109.2217 109.618 108.5921 109.1574 111.6769 112.8749 107.7474 107.5724 107.6061 119.6345 123.9945 116.2116 119.7968 123.8988 116.1797 112.1317 110.3607 109.0733 109.2635 109.437 106.4071 124.2417 115.9546 119.7969 122.9773 122.9494 114.0447 111.0763 110.9912 111.31 107.6357 107.7936 107.8713 121.4421 121.5043 117.0516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 28 28 11 11 28 28 15 15 29 29 12 12 29 29 9 9 9 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 9 9 12 12 7 7 9 9 11 11 6 6 6 10 10 10 18 18 18 6 6 6 8 8 8 18 18 18 7 7 7 19 19 19 20 20 20 6 6 21 21 22 22 8 8 8 26 26 26 27 27 27 9 9 30 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 10 18 8 10 18 8 10 18 14 21 22 14 21 22 14 21 22 1 4 1 4 1 4 2 5 2 5 2 5 13 19 20 13 19 20 13 19 20 23 24 25 23 24 25 23 24 25 16 26 27 16 26 27 16 26 27 17 30 17 30 17 30 31 32 33 31 32 33 31 32 33 34 35 34 171.0984 -13.307 -3.452 172.1426 -179.5169 -1.4145 -4.9094 173.193 -166.5488 17.3536 4.6815 -171.4162 177.3505 -0.7525 6.0137 -172.0893 51.7729 -73.7242 168.7908 -67.7263 166.7766 49.2916 172.4099 46.9127 -70.5722 173.112 51.8558 -65.2009 -69.9346 168.8091 51.7524 54.6249 -66.6314 176.312 87.2168 -88.1642 -33.5616 151.0574 -156.8434 27.7756 -90.2047 85.7151 31.4166 -152.6637 154.4715 -29.6087 157.1272 35.7746 -81.3521 -76.6815 161.9658 44.8392 41.1927 -80.16 162.7134 174.9628 55.9283 -65.469 49.1581 -69.8763 168.7264 -68.6663 172.2993 50.902 178.786 56.725 -59.8329 -58.4823 179.4566 62.8987 57.2167 -64.8444 178.5978 109.5454 -71.4086 -129.9643 49.0818 -11.1001 167.946 -60.8043 58.9073 179.072 61.8803 -178.4081 -58.2435 178.0239 -62.2646 57.9001 179.2221 -1.3104 0.2105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:16,17,10,13,14,8,9,7,11,12,15,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s7;s1s4s6;s2s5s6;s8;s9;s3s4s5;s13;s14;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s4;s5;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695733 0.000000 4.588609 4.588794 0.000000 2.293883 4.034476 2.299033 0.000000 4.034463 2.294134 2.299022 2.345634 0.000000 2.424863 2.424888 4.115613 2.453437 2.453411 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3.019378 2.203051 1.111610 2.169820 3.543636 2.164371 2.598587 2.804130 2.666073 4.769938 3.134169 4.148709 5.709836 0.000000 2.364565 5.038482 5.837778 3.730923 4.848663 2.697117 2.203316 1.106097 3.015924 3.501061 2.625632 4.173986 2.165499 4.311525 4.760029 2.775664 4.782076 2.652022 0.000000 3.810975 4.767710 6.805826 4.926931 5.299746 3.037775 2.186745 1.108620 2.921643 2.677421 3.764971 4.299474 2.179507 4.403075 5.649703 2.781174 5.135821 3.071620 1.776703 0.000000 3.917497 2.742919 6.251120 4.627396 4.193744 2.170632 2.769933 3.218836 1.105203 2.865705 3.472310 2.809555 4.672398 2.151916 5.008727 5.560307 3.293413 3.808916 3.511722 2.809815 0.000000 2.555566 3.960372 6.162598 4.071077 4.598767 2.166894 2.878107 2.700854 1.101900 3.742762 2.677544 3.477923 4.222777 2.154525 4.927207 4.831425 2.660773 3.785297 2.407891 2.482920 1.792264 0.000000 5.383531 4.151786 6.275800 5.274351 4.650657 3.582144 2.176445 2.703857 4.211135 1.104289 4.686761 3.942079 2.848260 5.606655 5.325133 4.146139 6.748780 2.543448 3.779288 2.804382 3.767391 4.486812 0.000000 5.000214 3.011389 6.343396 5.143877 4.288534 2.861590 2.208573 2.908256 2.956082 1.104293 4.301742 3.148267 3.816510 4.213561 5.224321 4.955515 5.430172 3.097835 3.796006 2.602355 2.214321 3.449540 1.783914 0.000000 5.231009 2.637293 5.175308 4.578135 3.261969 2.955393 2.222370 3.529838 3.797571 1.102826 4.225963 2.617453 4.143513 4.890218 4.251387 5.581510 6.166263 2.482577 4.384892 3.755654 3.404346 4.472658 1.780740 1.781126 0.000000 5.214931 5.851713 6.906270 5.565747 5.826094 4.390038 2.817517 2.195163 5.012894 2.922368 4.930947 5.281837 1.108025 6.518087 6.023553 2.177183 7.378828 2.898119 3.091954 2.554703 4.876219 4.814995 2.189199 3.523661 3.760190 0.000000 4.247844 6.059235 5.955809 4.530571 5.412154 4.141545 2.822382 2.179558 5.039574 3.690074 4.106841 5.166077 1.109358 6.425093 5.193793 2.180419 7.102107 2.456115 2.507780 3.092335 5.285286 4.744665 3.357975 4.467691 4.390900 1.775611 0.000000 2.504236 5.080344 2.538311 1.025250 3.276102 3.431376 4.081440 4.663350 4.588207 5.440922 2.086409 3.849175 5.383008 4.911901 2.067971 6.389441 5.186096 3.592654 4.143656 5.568988 5.510736 4.718939 6.088544 6.076051 5.524680 6.098840 4.823430 0.000000 5.096479 2.509861 2.538649 3.274737 1.025375 3.428769 4.075537 5.574164 4.599049 4.277713 3.856745 2.087776 6.445036 4.784400 2.068368 7.907268 5.811032 3.805320 5.822648 6.141650 4.869582 5.496618 5.140901 4.791292 3.557768 6.519947 6.216426 4.101975 0.000000 4.288392 2.621413 5.804349 4.550418 3.915215 3.001608 4.432426 5.213020 2.230073 4.759484 3.762131 2.848270 6.720201 1.099154 4.710358 7.684827 2.128322 5.145451 5.162143 5.102982 2.509669 3.110136 5.831112 4.339090 4.827611 7.052605 7.066474 5.362185 4.395232 0.000000 5.473548 7.273826 8.583764 6.732779 7.495332 5.424302 4.278579 2.837959 5.441394 4.688166 5.741519 6.713739 2.199065 6.863796 7.582515 1.106266 7.371658 4.708621 3.155792 2.599367 5.376486 4.766160 4.222545 4.807265 5.744094 2.542720 3.107839 7.113503 8.343550 7.655190 0.000000 4.551186 7.440683 7.834821 5.898936 7.175400 5.220916 4.279667 2.821549 5.461429 5.203015 5.043900 6.620512 2.197764 6.770245 6.936977 1.105970 7.087502 4.447970 2.576294 3.126827 5.747805 4.688770 4.934211 5.538284 6.177271 3.104123 2.547120 6.047412 8.106633 7.663903 1.785593 0.000000 5.944699 8.021970 8.457402 6.845675 7.782561 6.095504 4.779530 3.530581 6.511766 5.306647 6.158457 7.295539 2.201172 7.951611 7.647801 1.105151 8.478893 4.796816 3.786479 3.803591 6.580218 5.920240 4.683514 5.754231 6.215803 2.522232 2.523400 7.068406 8.601144 8.719273 1.786730 1.787373 0.000000 4.407392 4.993549 6.921948 5.354240 5.647174 4.500477 5.996619 6.326514 3.540939 6.727011 4.514563 4.850269 7.847087 2.143025 5.935712 8.488455 1.096143 6.659176 5.858491 6.218963 4.198545 3.751025 7.723176 6.339384 7.000281 8.449006 8.151815 5.807508 6.260065 2.474477 8.460505 8.156601 9.569390 0.000000 3.114190 5.174758 6.783223 4.756955 5.602973 3.814236 5.060631 4.995157 2.802202 6.024136 3.624347 4.733613 6.449151 2.144266 5.695941 6.886987 1.096853 5.752673 4.355190 4.893293 3.644744 2.471605 6.878199 5.714712 6.549291 7.179982 6.788223 5.126513 6.436498 3.114143 6.868484 6.449203 7.966791 1.870352 0.000000 0.5279971 0.3590691 0.3128960 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= 200 201 201 201 201 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 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= 9591 NPrTT= 48616 LenC2= 8877 LenP2D= 29276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.62D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -801.702348641013 -801.353353960373 0.348994680640 -802.060015096618 -0.706661136245 -802.227958572517 -0.167943475899 -802.237146339102 -0.009187766585 -802.239276065470 -0.002129726368 -802.239439811664 -0.000163746194 -802.239463043103 -0.000023231439 -802.239465249464 -0.000002206361 -802.239407748641 0.000057500823 -802.239407451183 0.000000297458 -802.239408131394 -0.000000680212 -802.239408173185 -0.000000041791 -802.239408220476 -0.000000047291 -802.239408221694 -0.000000001218 -802.239408221795 -0.000000000101 -802.239408221743 0.000000000052 -802.239408221740 0.000000000003 -802.239408222 18 7.995480848478e+02 -4.492177362682e+03 1.580131080177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 2818572288 MDV= 2591120296 LenX= 2591120296 LenY= 2591077419 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.59618032e-01 3.32413629e-01 -1.57685308e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013965735 -0.013553262 0.030222008 0.010880585 -0.011736807 -0.034649983 0.023320452 0.026255073 0.009580837 -0.000147207 0.002594788 0.008386237 0.003567065 0.002750150 -0.008749735 0.002030781 -0.013931796 0.002197911 -0.020057634 0.008977132 -0.011704821 -0.005251112 0.008140337 0.000070738 0.005471499 -0.015391965 -0.001085215 -0.007516712 0.013070191 -0.011554428 0.005411637 0.002569852 -0.027910545 -0.009671099 -0.000990257 0.030268215 -0.001462144 0.000565521 -0.000348529 0.004019391 -0.002550557 -0.004133953 -0.008535170 -0.010021275 -0.001845256 -0.003264047 0.003078638 0.004549326 0.002389791 -0.010690595 0.006265929 0.003014887 0.006895600 0.002875311 0.001938234 -0.001776825 0.007148545 0.001591717 -0.008476314 -0.001035263 -0.000166615 0.007382691 -0.006849427 -0.003430015 0.004364940 0.005031670 -0.006818978 0.003284909 0.002247645 -0.000450343 -0.005567453 -0.000881798 0.007603088 -0.003784856 -0.002675998 0.001695109 0.000844222 -0.008295901 0.001633647 0.008519706 -0.000210922 0.002988836 0.003455893 0.006943157 0.006273339 0.004583245 -0.003282421 0.007446944 0.002905616 -0.006159692 -0.001986697 -0.006916348 -0.000623952 -0.000305247 -0.000607995 0.007699132 -0.006785181 0.003010835 -0.000115078 0.004482449 -0.006335487 0.003516980 -0.005945513 -0.000917545 0.005109276 0.034649983 0.009390643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.260096903920 -802.260110984566 -0.000014080646 -802.260110837984 0.000000146582 -802.260111033076 -0.000000195093 -802.260111045334 -0.000000012257 -802.260111046793 -0.000000001460 -802.260111046866 -0.000000000072 -802.260111046894 -0.000000000029 -802.260111047 8 7.983885392781e+02 -4.442715087281e+03 1.556120260558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 2818572288 MDV= 2591120296 LenX= 2591120296 LenY= 2591077419 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13253 0.85912 0.97498 0.86863 1.09034 1.12439 1.15807 0.35653 0.36431 0.28931 1.13253 0.85912 0.97424 0.87237 1.19619 1.13233 1.04534 0.39760 0.36480 0.23819 1.13254 0.85916 0.97817 0.85028 1.06634 1.02944 1.27818 0.31948 0.28520 0.42249 1.15918 0.83104 0.83064 0.72768 1.06457 1.05956 1.00112 0.25356 0.24470 0.20861 1.15918 0.83102 0.83070 0.72901 1.07209 1.05894 0.99297 0.30760 0.23801 0.15259 1.17436 0.81380 0.72362 0.59580 0.85701 0.89098 0.84069 0.04723 0.01698 -0.04171 1.17442 0.81396 0.72339 0.61445 0.82657 0.87427 0.87481 0.02996 0.10452 0.02199 1.17428 0.81417 0.72139 0.65123 0.85216 0.88654 0.92466 0.05302 0.12534 0.18813 1.17424 0.81414 0.72271 0.70603 0.90407 0.82742 0.95281 0.12916 0.08376 0.22397 1.17422 0.81426 0.72230 0.72052 0.92885 0.92913 0.85656 0.22712 0.24166 0.12829 1.17457 0.81390 0.79076 0.26958 0.76860 0.77725 0.91990 0.10277 0.08583 0.11029 1.17456 0.81387 0.78891 0.29824 0.83111 0.78104 0.85668 0.13531 0.09174 0.07623 1.17430 0.81424 0.72286 0.62150 0.86430 0.87710 0.90925 0.07699 0.14872 0.17150 1.17447 0.81409 0.75821 0.46590 0.85810 0.82128 0.89540 0.09347 0.11834 0.05890 1.17446 0.81443 0.79559 0.13358 0.82335 0.83236 0.84778 0.12605 0.10222 0.20780 1.17426 0.81436 0.72458 0.68768 0.87884 0.91422 0.90839 0.16201 0.21991 0.21096 1.17447 0.81423 0.75517 0.60985 0.88827 0.83050 0.88499 0.25453 0.21414 0.16106 0.51566 0.27054 0.51183 0.24009 0.51359 0.28411 0.50958 0.26658 0.51127 0.24158 0.51054 0.26546 0.51014 0.26227 0.51240 0.24701 0.51564 0.28614 0.51383 0.28760 0.48043 0.15470 0.48063 0.15655 0.51394 0.23549 0.51063 0.27721 0.51038 0.27292 0.51109 0.26978 0.51306 0.27102 0.51152 0.26045 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.218208 -0.212706 -0.221288 -0.380678 -0.372097 0.081227 -0.058343 -0.390927 -0.538310 -0.742900 0.186547 0.152316 -0.380757 -0.058180 0.142376 -0.695207 -0.587208 0.213803 0.248083 0.202299 0.223836 0.247151 0.223997 0.227588 0.240591 0.198221 0.198567 0.364876 0.362818 0.250564 0.212167 0.216699 0.219136 0.215913 0.228037 0.00000 -7.81587590e-01 2.57744971e-01 -2.17396000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9866 0.6551 -0.5526 2.1636 -103.3412 -108.5184 -108.2806 -6.3402 1.6680 -3.1024 3.3722 -1.8050 -1.5672 -6.3402 1.6680 -3.1024 27.9972 -12.1471 18.4078 -3.2258 -19.3889 -13.3252 15.7792 20.8526 -1.3869 -16.6932 -2924.0894 -1774.0758 -1085.5765 12.3876 -31.5788 -9.3854 -59.6613 69.9354 9.5542 -808.3304 -650.7181 -433.7908 -49.3667 -22.1688 58.6269 0 -802.260111 9.128E-9 1.466E-5 2.5071523,-1.3419641,-1.1651882,-4.7137481,1.240147,-2.3065768 C01 [X(C12H18N2O3)] -0.7815876 0.257745 -0.217396 @ -0.000012150 0.000021489 0.000003585 0.000005498 -0.000011565 -0.000031319 -0.000004908 0.000023924 -0.000017201 -0.000010008 0.000023844 -0.000003731 -0.000012139 0.000015079 -0.000023395 0.000024276 -0.000026050 -0.000038990 0.000023633 0.000004148 -0.000015176 -0.000033943 -0.000028225 0.000034841 0.000015832 0.000004142 0.000003942 -0.000029362 -0.000009933 -0.000002650 0.000007533 -0.000007015 0.000003298 -0.000030401 -0.000005042 0.000048891 -0.000003402 0.000016851 -0.000016504 0.000015473 -0.000000169 -0.000007996 0.000037075 -0.000025674 0.000000757 0.000008828 -0.000003986 0.000008217 -0.000007397 -0.000003565 0.000009235 -0.000007307 0.000008470 -0.000005582 0.000014043 0.000016965 0.000005040 0.000002869 -0.000003873 0.000001469 -0.000022519 0.000005318 -0.000005059 0.000002005 0.000003038 0.000010560 -0.000006236 -0.000004651 0.000005277 0.000010965 -0.000015467 -0.000001132 0.000000919 -0.000012306 -0.000007315 -0.000000905 -0.000006542 -0.000003160 0.000000998 -0.000003200 0.000001858 0.000000918 0.000014666 -0.000004808 -0.000001210 -0.000000589 -0.000014646 0.000007592 0.000000062 0.000013924 -0.000004871 -0.000005424 0.000007557 0.000000345 0.000003093 0.000008071 -0.000003803 0.000003835 0.000001652 0.000007446 0.000002996 0.000014143 0.000004313 0.000005357 0.000016346 220.13999999999993 AuxInfo=1/0/N:16,17,10,13,14,8,9,7,11,12,15,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s7;s1s4s6;s2s5s6;s8;s9;s3s4s5;s13;s14;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s4;s5;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000030019 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:16,17,10,13,14,8,9,7,11,12,15,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s7;s1s4s6;s2s5s6;s8;s9;s3s4s5;s13;s14;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s4;s5;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15758.inp" -scrdir="/scratch/" chk=000030019-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 000030019 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000086 0.116733 0.029074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.330683e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1285.9461566708 206 480 206 64 64 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,10,13,14,8,9,7,11,12,15,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s7;s1s4s6;s2s5s6;s8;s9;s3s4s5;s13;s14;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s4;s5;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.780890 0.000000 4.643703 4.640119 0.000000 2.308197 4.067950 2.339610 0.000000 4.082421 2.310023 2.340251 2.359155 0.000000 2.472759 2.469300 4.217772 2.506163 2.503324 0.000000 3.246564 3.288342 4.768475 3.266259 3.256367 1.620816 0.000000 3.207075 4.644682 5.931835 4.081637 4.687832 2.627547 1.555279 0.000000 2.894542 2.888813 5.606046 3.776151 3.785158 1.559799 2.634472 3.048225 0.000000 4.715287 3.081736 5.596615 4.540504 3.750558 2.632174 1.547791 2.558264 3.280506 0.000000 1.257294 3.712230 3.660468 1.411408 2.836551 1.539331 2.517896 3.076835 2.536880 3.906540 0.000000 3.719255 1.257347 3.657900 2.828858 1.411285 1.536662 2.532712 3.926329 2.540979 2.890172 2.557344 0.000000 4.333103 5.842569 6.552068 4.954662 5.629951 3.981238 2.585604 1.548302 4.587129 3.245011 4.243172 5.105356 0.000000 3.424864 3.136201 5.824231 4.177377 4.096463 2.576576 4.004313 4.516579 1.518072 4.596559 3.146209 2.998589 6.056258 0.000000 3.629893 3.624428 1.255670 1.405597 1.406661 2.966540 3.652696 4.841081 4.355029 4.554735 2.523110 2.519614 5.639098 4.658780 0.000000 5.019163 7.161768 7.879527 6.101583 7.044356 5.163640 3.958694 2.565545 5.463838 4.600050 5.269381 6.446239 1.543908 6.889336 6.967685 0.000000 3.513248 4.440257 6.460149 4.674024 5.085153 3.581006 5.002268 5.245231 2.541987 5.792435 3.653185 4.175830 6.765690 1.356416 5.373157 7.396512 0.000000 3.429741 3.743452 4.083112 2.873502 3.019377 2.203051 1.111610 2.169820 3.543636 2.164371 2.598587 2.804130 2.666073 4.769938 3.134169 4.148710 5.709835 0.000000 2.364565 5.038482 5.837778 3.730922 4.848663 2.697117 2.203316 1.106097 3.015924 3.501062 2.625631 4.173987 2.165499 4.311526 4.760029 2.775664 4.782076 2.652023 0.000000 3.810974 4.767710 6.805826 4.926931 5.299746 3.037775 2.186744 1.108620 2.921642 2.677421 3.764970 4.299473 2.179507 4.403075 5.649703 2.781174 5.135821 3.071620 1.776703 0.000000 3.917497 2.742919 6.251121 4.627397 4.193744 2.170633 2.769933 3.218836 1.105203 2.865705 3.472311 2.809555 4.672398 2.151917 5.008728 5.560307 3.293413 3.808917 3.511723 2.809815 0.000000 2.555565 3.960372 6.162599 4.071077 4.598768 2.166894 2.878106 2.700853 1.101900 3.742761 2.677544 3.477923 4.222777 2.154525 4.927207 4.831425 2.660773 3.785297 2.407891 2.482920 1.792264 0.000000 5.383531 4.151786 6.275801 5.274351 4.650657 3.582145 2.176446 2.703858 4.211135 1.104290 4.686761 3.942080 2.848259 5.606655 5.325134 4.146139 6.748780 2.543449 3.779288 2.804381 3.767391 4.486812 0.000000 5.000214 3.011389 6.343396 5.143876 4.288534 2.861590 2.208572 2.908256 2.956082 1.104292 4.301742 3.148267 3.816508 4.213562 5.224321 4.955514 5.430172 3.097834 3.796005 2.602354 2.214321 3.449540 1.783914 0.000000 5.231009 2.637294 5.175308 4.578135 3.261969 2.955393 2.222371 3.529839 3.797571 1.102826 4.225964 2.617453 4.143512 4.890219 4.251388 5.581511 6.166263 2.482577 4.384892 3.755654 3.404347 4.472658 1.780740 1.781127 0.000000 5.214931 5.851713 6.906271 5.565747 5.826094 4.390039 2.817517 2.195163 5.012894 2.922369 4.930947 5.281837 1.108025 6.518088 6.023553 2.177183 7.378828 2.898120 3.091955 2.554703 4.876219 4.814995 2.189199 3.523660 3.760190 0.000000 4.247844 6.059235 5.955810 4.530571 5.412154 4.141545 2.822382 2.179558 5.039574 3.690075 4.106841 5.166078 1.109358 6.425093 5.193793 2.180419 7.102107 2.456115 2.507780 3.092335 5.285287 4.744665 3.357975 4.467691 4.390900 1.775611 0.000000 2.504237 5.080344 2.538312 1.025250 3.276102 3.431375 4.081440 4.663350 4.588208 5.440922 2.086409 3.849176 5.383008 4.911902 2.067971 6.389441 5.186096 3.592653 4.143655 5.568988 5.510737 4.718939 6.088545 6.076051 5.524681 6.098840 4.823430 0.000000 5.096479 2.509861 2.538649 3.274736 1.025375 3.428769 4.075538 5.574165 4.599049 4.277713 3.856745 2.087777 6.445036 4.784400 2.068368 7.907269 5.811031 3.805320 5.822648 6.141650 4.869583 5.496618 5.140902 4.791293 3.557768 6.519947 6.216427 4.101975 0.000000 4.288391 2.621413 5.804349 4.550418 3.915215 3.001608 4.432426 5.213019 2.230073 4.759483 3.762131 2.848269 6.720200 1.099153 4.710358 7.684827 2.128321 5.145451 5.162143 5.102981 2.509669 3.110135 5.831112 4.339090 4.827612 7.052605 7.066473 5.362185 4.395232 0.000000 5.473548 7.273826 8.583765 6.732779 7.495332 5.424302 4.278578 2.837959 5.441394 4.688167 5.741519 6.713740 2.199065 6.863796 7.582515 1.106265 7.371659 4.708622 3.155792 2.599368 5.376486 4.766161 4.222545 4.807265 5.744095 2.542720 3.107839 7.113503 8.343550 7.655190 0.000000 4.551185 7.440682 7.834821 5.898936 7.175399 5.220916 4.279666 2.821549 5.461428 5.203015 5.043899 6.620512 2.197764 6.770245 6.936977 1.105970 7.087502 4.447970 2.576293 3.126826 5.747805 4.688769 4.934211 5.538283 6.177271 3.104123 2.547120 6.047412 8.106633 7.663902 1.785593 0.000000 5.944699 8.021970 8.457403 6.845675 7.782562 6.095504 4.779530 3.530581 6.511766 5.306648 6.158457 7.295539 2.201173 7.951611 7.647801 1.105151 8.478893 4.796817 3.786479 3.803591 6.580218 5.920240 4.683515 5.754231 6.215803 2.522233 2.523400 7.068406 8.601144 8.719273 1.786729 1.787373 0.000000 4.407392 4.993549 6.921949 5.354240 5.647174 4.500477 5.996619 6.326514 3.540939 6.727011 4.514564 4.850269 7.847088 2.143026 5.935712 8.488456 1.096143 6.659176 5.858491 6.218963 4.198545 3.751026 7.723177 6.339385 7.000281 8.449006 8.151815 5.807508 6.260065 2.474476 8.460506 8.156601 9.569390 0.000000 3.114191 5.174757 6.783223 4.756956 5.602973 3.814237 5.060631 4.995157 2.802202 6.024136 3.624347 4.733612 6.449151 2.144266 5.695941 6.886987 1.096853 5.752673 4.355190 4.893293 3.644745 2.471605 6.878200 5.714712 6.549291 7.179983 6.788223 5.126514 6.436498 3.114142 6.868484 6.449203 7.966792 1.870352 0.000000 C12H18N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,10,13,14,8,9,7,11,12,15,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s7;s1s4s6;s2s5s6;s8;s9;s3s4s5;s13;s14;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s4;s5;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5279971 0.3590691 0.3128959 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= 9591 NPrTT= 48616 LenC2= 8877 LenP2D= 29276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.62D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -801.736077149613 -801.272675768840 0.463401380773 -801.964183900123 -0.691508131283 -802.252734395462 -0.288550495339 -802.257817195782 -0.005082800320 -802.259698482439 -0.001881286657 -802.259909789743 -0.000211307304 -802.259974124739 -0.000064334996 -802.259984599784 -0.000010475045 -802.260088647941 -0.000104048157 -802.260087275191 0.000001372750 -802.260089209265 -0.000001934075 -802.260089187131 0.000000022134 -802.260089226056 -0.000000038925 -802.260089232456 -0.000000006400 -802.260089232617 -0.000000000161 -802.260089232622 -0.000000000005 -802.260089232616 0.000000000006 -802.260089233 18 7.983886271593e+02 -4.442714916477e+03 1.556120043414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748226. 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= 21321 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= 9.09D-15 1.00D-09 XBig12= 2.31D+02 7.48D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 7.97D+01 1.91D+00. 105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 3.50D-01 7.77D-02. 105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 1.96D-04 2.23D-03. 59 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 3.13D-08 1.40D-05. 6 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 2.59D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 9.62D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 487 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.037 -8.846 151.307 1.478 -3.550 143.980 236.304 -40.304 281.887 12.681 -2.949 291.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2649.600S Mon May 1 23:04:26 2017 -18.77857 -18.77805 -18.77779 -14.07522 -14.07482 -10.07475 -10.04400 -10.04378 -9.96390 -9.94038 -9.91265 -9.90684 -9.90160 -9.90058 -9.89760 -9.89427 -9.88769 -1.01659 -0.98987 -0.98776 -0.90221 -0.86464 -0.78223 -0.72985 -0.70294 -0.67733 -0.64303 -0.62372 -0.61806 -0.61236 -0.56717 -0.53546 -0.52752 -0.51925 -0.49763 -0.46874 -0.45695 -0.43362 -0.42502 -0.41494 -0.41063 -0.40281 -0.39695 -0.39119 -0.38409 -0.37316 -0.36498 -0.36347 -0.35682 -0.34912 -0.33714 -0.32881 -0.32000 -0.31567 -0.30093 -0.29662 -0.29232 -0.29036 -0.27300 -0.26869 -0.26688 -0.24960 -0.23010 -0.22800 -0.10229 -0.06447 -0.03015 -0.01172 0.03925 0.06157 0.06851 0.07864 0.08811 0.09244 0.09972 0.10661 0.11357 0.11884 0.12352 0.12855 0.13263 0.13745 0.14244 0.14657 0.15165 0.15694 0.16497 0.17323 0.17556 0.17980 0.18817 0.19361 0.20026 0.20817 0.21216 0.21982 0.22474 0.22708 0.23966 0.25462 0.25710 0.26656 0.27500 0.27763 0.28199 0.28366 0.29638 0.30026 0.30423 0.32241 0.33377 0.34092 0.34292 0.34535 0.35767 0.36516 0.37779 0.38083 0.39776 0.40077 0.41303 0.42297 0.43252 0.43998 0.45719 0.46461 0.46951 0.48833 0.49265 0.50056 0.50552 0.51404 0.52927 0.54250 0.55163 0.57127 0.57371 0.58343 0.61125 0.63562 0.65331 0.66468 0.66694 0.69181 0.73182 0.75561 0.76270 0.78641 0.79711 0.81146 0.82549 0.83987 0.84953 0.86593 0.87857 0.88249 0.89074 0.91812 0.93913 0.95141 0.96234 0.97757 0.99041 1.01850 1.02514 1.05643 1.07279 1.07854 1.09017 1.10521 1.11831 1.14833 1.16087 1.16744 1.17739 1.17851 1.20616 1.22611 1.25689 1.28189 1.32899 1.35182 1.40940 1.43975 1.46666 1.52338 1.61426 1.72828 1.77408 22.31299 22.39013 22.44636 22.48831 22.54550 22.59727 22.61644 22.64323 22.66663 22.67726 22.68786 22.70118 31.43702 31.46955 41.50209 41.54386 41.56742 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.218102 -0.212670 -0.221249 -0.380462 -0.372026 0.081517 -0.058139 -0.390770 -0.538014 -0.742977 0.186004 0.151980 -0.380759 -0.058446 0.142237 -0.695260 -0.587116 0.213754 0.247992 0.202229 0.223808 0.247182 0.223994 0.227578 0.240595 0.198202 0.198548 0.364900 0.362858 0.250631 0.212166 0.216712 0.219150 0.215912 0.228037 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 O O O N N C C C C C C C C C C C C -0.218102 -0.212670 -0.221249 -0.015562 -0.009167 0.081517 0.155615 0.059452 -0.067024 -0.050810 0.186004 0.151980 0.015992 0.192185 0.142237 -0.047232 -0.143166 0.00000 -8.03246649e-01 -1.45432632e-01 2.41498599e-01 1.56036804e+02 -8.84646314e+00 1.51307434e+02 1.47792862e+00 -3.54955501e+00 1.43979814e+02 -14.9255 -8.0926 0.0004 0.0006 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