Gaussian 09 GINC-KIMIK2065 CBGUSER 000063565 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19739999999985 0 1 AuxInfo=1/0/N:21,19,20,15,16,17,18,12,13,9,6,11,14,7,10,8,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:37O1NNNN2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s1s2s7;s3s4;s5s7;s2s5;s7;s10;s4;s12;s13s15;s14;s14;s17;s18;s19s20;s6;s6;s3;s9;s9;s11;s4;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27078.inp" -scrdir="/scratch/" chk=000063565.chk nprocshared=4 mem=3GB #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 000063565 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 8 6 8 11 6 9 24 9 14 28 10 11 22 23 8 10 12 25 26 13 27 15 29 16 30 17 18 16 31 32 19 33 20 34 21 35 21 36 37 1.2272 1.4547 1.3974 1.3829 1.4546 1.4742 1.0197 1.458 1.3852 1.0137 1.4051 1.2922 1.0951 1.0963 1.4812 1.4013 1.3988 1.098 1.097 1.3992 1.1012 1.3941 1.0863 1.3959 1.0875 1.4076 1.4076 1.3938 1.0862 1.0862 1.395 1.0866 1.395 1.0878 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 6 6 9 9 9 14 10 2 2 2 3 3 22 8 8 10 1 1 2 3 3 3 4 4 25 5 5 7 2 2 5 7 7 15 10 10 16 4 4 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 11 11 9 24 24 14 28 28 11 3 22 23 22 23 23 10 12 12 2 7 7 4 25 26 25 26 26 7 13 13 5 27 27 15 29 29 16 30 30 17 18 18 16 31 31 15 32 32 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 118.6657 119.7777 121.5566 111.2865 109.0243 109.0573 124.4275 117.6578 117.9101 117.2735 108.3391 109.0332 109.0091 111.1951 110.5933 108.6326 118.7765 120.3848 120.8387 125.1731 120.1133 114.7136 121.6969 107.6364 104.346 108.7111 107.1744 106.2709 122.261 118.9476 118.7914 125.4188 114.3945 120.1865 119.6359 121.3858 118.9783 120.564 120.2333 119.2027 120.8841 120.8921 118.2238 120.064 119.9739 119.9621 120.1059 119.9293 119.9648 120.892 121.6363 117.4715 120.8866 120.0905 119.0229 119.9978 120.0357 119.9665 119.9951 120.0104 119.9945 120.0046 120.0037 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 6 6 11 11 6 6 8 8 9 9 9 24 24 24 6 6 6 24 24 24 14 14 14 28 28 28 9 9 28 28 11 11 10 10 10 10 12 12 8 8 12 12 8 8 10 10 5 5 7 7 7 7 29 29 10 10 30 30 4 4 18 18 4 4 17 17 12 12 31 31 14 14 33 33 14 14 34 34 17 17 35 35 18 18 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 8 8 8 8 11 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 10 10 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 22 23 3 22 23 1 7 1 7 5 27 5 27 2 22 23 2 22 23 4 25 26 4 25 26 3 25 26 3 25 26 17 18 17 18 7 13 2 27 1 2 1 2 5 13 5 13 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 19 33 19 33 20 34 20 34 13 32 13 32 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 -90.0044 31.1448 149.5899 89.9958 -148.855 -30.4099 -0.0234 -179.9553 179.9763 0.0445 179.9715 -0.1733 -0.0282 179.8269 177.9165 58.1128 -62.6693 -61.7517 178.4446 57.6625 -65.7444 60.5517 173.1811 173.9433 -59.7606 52.8687 -174.8506 59.3379 -55.1372 4.3566 -121.4548 124.07 0.0078 179.9645 -179.1976 0.7591 0.0167 -179.9792 -0.0046 -179.852 -179.9676 -0.0319 0.0394 179.975 0.0024 179.9984 179.9955 -0.0086 179.9956 0.0024 0.0027 -179.9905 -179.9899 -0.0065 0.014 179.9974 -0.0021 179.9999 179.9913 -0.0067 -0.0136 179.9983 -179.9972 0.0147 179.958 -0.205 0.0002 179.8372 -179.9519 0.0366 0.0059 179.9944 0.0075 179.9956 -179.9945 -0.0064 -0.0059 179.9602 -179.8495 0.1166 -0.0063 179.9895 -179.995 0.0009 0.0056 179.9931 -179.9606 0.027 0.0005 -179.987 -179.9953 0.0171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10070 LenP2D= 32022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.80D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00676 0.00894 0.01099 0.01135 0.01415 0.01577 0.01757 0.01839 0.01902 0.01972 0.02002 0.02014 0.02059 0.02081 0.02120 0.02122 0.02125 0.02134 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02168 0.02251 0.02417 0.02847 0.04614 0.05970 0.06650 0.06958 0.07450 0.09749 0.09866 0.13208 0.14772 0.15111 0.15617 0.15862 0.15994 0.15999 0.16000 0.16000 0.16003 0.16005 0.16013 0.16040 0.16290 0.21241 0.21870 0.21989 0.22005 0.22176 0.22463 0.23052 0.23655 0.23807 0.24108 0.24515 0.24920 0.25157 0.25540 0.25807 0.28655 0.32928 0.33569 0.33904 0.34023 0.34191 0.34499 0.35065 0.35114 0.35148 0.35232 0.35251 0.35259 0.35263 0.35270 0.35373 0.35443 0.37162 0.38749 0.39875 0.41432 0.41692 0.41802 0.42105 0.44268 0.44641 0.44961 0.45132 0.45753 0.45928 0.46072 0.46299 0.46435 0.46581 0.46970 0.48379 0.48859 0.66280 0.71533 0.88240 RFO step: Lambda=-5.43583107D-07. 1 2 3 0.00147345 0.00000415 0.00000000 0.00000296 0.00000271 0.00000271 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.40252 2.84980 2.69487 2.64384 2.72452 2.77154 1.92494 2.75547 2.63365 1.94807 2.66640 2.49223 2.08461 2.09977 2.78454 2.71123 2.68357 2.11280 2.10379 2.68709 2.07167 2.65294 2.06869 2.65356 2.06725 2.70040 2.70340 2.69220 2.06913 2.07008 2.66939 2.06992 2.65782 2.07277 2.66963 2.07281 2.68023 2.07245 2.06926 2.08077 2.08560 2.11625 2.11242 2.05809 2.03799 2.16009 2.02327 2.09439 2.03732 1.96539 1.87989 1.82893 1.89019 1.99657 1.89870 2.09348 2.09413 2.09557 2.11468 2.17372 1.99474 1.91902 1.96693 1.85628 1.89511 1.96735 1.85954 2.12701 2.07291 2.08326 2.19755 2.01149 2.07415 2.09295 2.06524 2.12500 2.09365 2.06098 2.12856 2.13526 2.08260 2.06531 2.09631 2.09558 2.09130 2.10464 2.09007 2.08848 2.09914 2.10244 2.08135 2.10472 2.07677 2.10169 2.11435 2.07756 2.09123 2.11075 2.08020 2.09222 2.07200 2.10606 2.10511 -1.25209 0.83083 2.85052 1.85381 -2.34646 -0.32677 -0.05352 3.09724 3.12442 -0.00800 -3.09961 0.04480 0.00554 -3.13324 2.31682 0.23990 -1.88061 -1.24335 2.96291 0.84239 -1.06325 1.05356 3.08489 2.49233 -1.67404 0.35729 2.82950 0.67021 -1.38586 -0.19997 -2.35926 1.86785 0.16146 -2.98722 -3.09660 0.03791 -0.00191 3.14091 -0.00016 3.13853 -3.12610 0.00597 0.01104 -3.14008 -0.00121 3.13915 -3.13834 0.00202 -3.13960 0.00245 -0.00246 3.13958 3.13985 -0.00080 -0.00055 -3.14120 0.00143 -3.13997 -3.14063 0.00115 -0.00048 -3.14150 3.14013 -0.00089 -3.13368 0.03254 0.01493 -3.10204 3.14127 0.00405 -0.00712 3.13885 0.00004 3.14106 3.14145 -0.00072 -0.01087 -3.14148 3.10639 -0.02422 -0.00501 3.14158 3.13215 -0.00444 -0.00135 -3.13598 3.12917 -0.00546 0.00930 -3.13925 -3.13733 -0.00270 -0.00026 -0.00014 0.00021 0.00000 0.00010 -0.00007 0.00004 0.00005 0.00006 -0.00001 -0.00001 0.00006 0.00002 0.00006 0.00002 0.00002 0.00000 0.00007 0.00003 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00001 0.00006 0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 0.00009 -0.00005 -0.00004 0.00015 -0.00013 -0.00002 -0.00008 0.00006 0.00001 0.00000 0.00014 -0.00001 -0.00004 0.00000 -0.00007 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00003 -0.00003 0.00008 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00003 -0.00002 -0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00004 0.00004 0.00004 -0.00003 0.00005 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00005 0.00002 0.00002 -0.00001 -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 0.00000 0.00000 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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0.00003 0.00009 0.00008 0.00013 -0.00003 -0.00003 -0.00018 -0.00017 -0.00016 -0.00002 -0.00013 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00011 0.00013 -0.00003 -0.00001 2.40202 2.84866 2.69559 2.64373 2.72492 2.77092 1.92499 2.75586 2.63377 1.94799 2.66633 2.49235 2.08463 2.10002 2.78463 2.71126 2.68356 2.11303 2.10381 2.68717 2.07166 2.65301 2.06870 2.65358 2.06727 2.70052 2.70338 2.69231 2.06916 2.07010 2.66935 2.06996 2.65787 2.07282 2.66974 2.07282 2.68021 2.07248 2.06930 2.08061 2.08579 2.11624 2.11297 2.05737 2.03853 2.15961 2.02350 2.09396 2.03732 1.96582 1.88016 1.82943 1.89031 1.99604 1.89790 2.09357 2.09396 2.09565 2.11442 2.17420 1.99454 1.91927 1.96709 1.85657 1.89493 1.96698 1.85937 2.12709 2.07292 2.08318 2.19759 2.01156 2.07403 2.09294 2.06543 2.12481 2.09369 2.06098 2.12852 2.13512 2.08280 2.06524 2.09627 2.09562 2.09130 2.10465 2.09010 2.08844 2.09920 2.10237 2.08136 2.10475 2.07684 2.10158 2.11432 2.07762 2.09119 2.11077 2.08019 2.09221 2.07198 2.10609 2.10509 -1.25380 0.82971 2.84886 1.85244 -2.34724 -0.32809 -0.05300 3.09720 3.12459 -0.00841 -3.09962 0.04491 0.00588 -3.13278 2.31711 0.23951 -1.87973 -1.24196 2.96362 0.84438 -1.06460 1.05229 3.08367 2.49018 -1.67612 0.35526 2.82598 0.66645 -1.38907 -0.19661 -2.35615 1.87152 0.16622 -2.98286 -3.09893 0.03518 -0.00214 3.14070 -0.00017 3.13840 -3.12651 0.00614 0.01066 -3.13987 -0.00108 3.13926 -3.13824 0.00209 -3.13966 0.00244 -0.00250 3.13961 3.13977 -0.00089 -0.00060 -3.14126 0.00142 -3.14004 -3.14071 0.00103 -0.00048 -3.14155 3.14015 -0.00093 -3.13408 0.03229 0.01492 -3.10190 -3.14143 0.00451 -0.00702 3.13892 0.00008 3.14115 3.14153 -0.00058 -0.01091 -3.14150 3.10621 -0.02439 -0.00517 3.14157 3.13202 -0.00443 -0.00137 -3.13601 3.12914 -0.00550 0.00942 -3.13913 -3.13735 -0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000040 0.007990 0.001474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.896139e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 8 6 8 11 6 9 24 9 14 28 10 11 22 23 8 10 12 25 26 13 27 15 29 16 30 17 18 16 31 32 19 33 20 34 21 35 21 36 37 1.2714 1.5081 1.4261 1.3991 1.4418 1.4666 1.0186 1.4581 1.3937 1.0309 1.411 1.3188 1.1031 1.1112 1.4735 1.4347 1.4201 1.118 1.1133 1.4219 1.0963 1.4039 1.0947 1.4042 1.0939 1.429 1.4306 1.4247 1.0949 1.0954 1.4126 1.0954 1.4065 1.0969 1.4127 1.0969 1.4183 1.0967 1.095 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 6 6 8 6 6 9 9 9 14 10 2 2 2 3 3 22 8 8 10 1 1 2 3 3 3 4 4 25 5 5 7 2 2 5 7 7 15 10 10 16 4 4 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 11 11 9 24 24 14 28 28 11 3 22 23 22 23 23 10 12 12 2 7 7 4 25 26 25 26 26 7 13 13 5 27 27 15 29 29 16 30 30 17 18 18 16 31 31 15 32 32 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 119.2194 119.496 121.2521 121.0326 117.9196 116.7683 123.7643 115.9246 120.0 116.7298 112.6083 107.71 104.7899 108.2996 114.3952 108.7873 119.9477 119.9846 120.0672 121.1625 124.5451 114.2901 109.9516 112.6969 106.357 108.5818 112.7206 106.5438 121.8687 118.7692 119.362 125.9101 115.2499 118.8398 119.9169 118.3297 121.7534 119.9571 118.0853 121.9575 122.3413 119.3242 118.3334 120.1098 120.0677 119.8225 120.5867 119.7521 119.6611 120.2717 120.4608 119.2527 120.5917 118.9901 120.4177 121.1432 119.0354 119.8184 120.9371 119.1868 119.8754 118.7168 120.6681 120.6138 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 8 8 8 11 11 11 6 6 11 11 6 6 8 8 9 9 9 24 24 24 6 6 6 24 24 24 14 14 14 28 28 28 9 9 28 28 11 11 10 10 10 10 12 12 8 8 12 12 8 8 10 10 5 5 7 7 7 7 29 29 10 10 30 30 4 4 18 18 4 4 17 17 12 12 31 31 14 14 33 33 14 14 34 34 17 17 35 35 18 18 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 8 8 8 8 11 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 10 10 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 22 23 3 22 23 1 7 1 7 5 27 5 27 2 22 23 2 22 23 4 25 26 4 25 26 3 25 26 3 25 26 17 18 17 18 7 13 2 27 1 2 1 2 5 13 5 13 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 19 33 19 33 20 34 20 34 13 32 13 32 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 -71.7393 47.6029 163.3229 106.2154 -134.4425 -18.7225 -3.0666 177.4589 179.0158 -0.4586 -177.5946 2.5667 0.3172 -179.5214 132.7443 13.7455 -107.7512 -71.239 169.7622 48.2655 -60.9198 60.3648 176.7514 142.8002 -95.9151 20.4714 162.1184 38.4002 -79.4041 -11.4574 -135.1756 107.0202 9.2507 -171.1551 -177.4219 2.1722 -0.1097 179.9606 -0.0091 179.8243 -179.1122 0.3418 0.6325 -179.9134 -0.0693 179.8601 -179.8138 0.1155 -179.8856 0.1403 -0.1411 179.8847 179.9002 -0.0458 -0.0313 -179.9773 0.0822 -179.9073 -179.9446 0.066 -0.0275 -179.9946 179.9163 -0.0508 -179.5466 1.8644 0.8553 -177.7336 -180.0182 0.2321 -0.4078 179.8426 0.0024 179.9695 179.9919 -0.041 -0.623 -179.9934 177.9829 -1.3875 -0.287 179.9995 179.459 -0.2544 -0.0774 -179.6782 179.2881 -0.3127 0.5329 -179.8661 -179.7556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19739999999985 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4.888567 5.579560 4.497175 4.107199 6.919619 6.629731 5.585342 8.026415 2.184182 6.901056 8.014911 3.447855 1.096862 3.917213 2.177924 3.452126 4.126532 5.869355 5.709587 4.525601 4.721039 7.255290 2.407736 4.745491 9.017522 7.211214 9.016827 4.364180 0.000000 7.318987 8.303084 6.467000 4.636928 10.717408 7.107725 9.699943 8.302331 5.031266 10.782544 9.573973 10.125156 12.107184 3.451645 11.512196 12.431797 2.168541 3.917202 1.096884 3.433323 2.177143 6.490475 7.651261 7.104062 4.563265 5.090170 9.687981 5.528694 9.455748 12.938052 11.973992 13.499050 2.480322 5.014053 0.000000 5.727370 7.637589 6.934962 4.600257 9.818676 7.087405 8.023359 6.966682 5.931096 9.370214 9.022291 7.910316 10.442643 3.452039 9.148970 10.341782 3.921617 2.164541 3.432650 1.096694 2.182647 6.208316 7.953702 7.843324 6.035213 6.409492 9.565169 4.727892 6.983038 11.445595 9.309003 11.298472 5.016388 2.496641 4.344674 0.000000 7.393704 8.914094 7.607279 5.351978 11.276002 7.993173 9.814272 8.560946 6.300743 11.068836 10.282281 9.934942 12.276701 3.958703 11.255491 12.357070 3.453369 3.449885 2.184681 2.189166 1.095006 7.167844 8.698281 8.418387 6.070002 6.574243 10.609868 5.918541 9.090121 13.216430 11.527179 13.369839 4.345567 4.356898 2.516681 2.522242 0.000000 0.7291801 0.1350791 0.1170063 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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10556 LenP2D= 33660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.27D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -911.947287599436 -912.048245649097 -0.100958049661 -912.168715332346 -0.120469683249 -911.551821654868 0.616893677478 -912.268121536472 -0.716299881605 -912.313192042618 -0.045070506146 -912.315365651429 -0.002173608811 -912.315470741294 -0.000105089865 -912.315491475457 -0.000020734164 -912.315497409353 -0.000005933895 -912.315396789013 0.000100620339 -912.315401340515 -0.000004551502 -912.315400629388 0.000000711128 -912.315401499782 -0.000000870394 -912.315401507364 -0.000000007582 -912.315401507585 -0.000000000221 -912.315401507715 -0.000000000131 -912.315401507718 -0.000000000003 -912.315401508 18 9.090278137047e+02 -5.092071570383e+03 1.786607415253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.28762585e-01 -8.06912260e-01 -2.49679203e-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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043029801 0.040192101 -0.003331000 -0.008017726 -0.000446226 -0.010461180 -0.014819887 0.028826611 -0.004641036 0.030983960 0.011604725 -0.005683032 0.019999760 -0.010341638 0.002230971 0.002700087 -0.000006093 0.001120447 -0.018895756 -0.001154119 -0.002206112 0.044455267 -0.007827781 0.007191636 -0.014687124 -0.017948925 0.018576903 0.006641391 -0.012930597 -0.000574658 -0.016468963 -0.013622680 -0.003966690 0.002621761 0.011386365 0.001543724 0.017556242 -0.007883482 0.001429965 0.006139103 -0.007944976 0.003075799 -0.001037071 0.014636248 0.001491791 0.008878288 -0.010492616 -0.000036345 0.000331807 -0.015397965 0.005176190 0.003133225 0.012609264 -0.004853554 -0.002001895 -0.002371525 0.000897056 0.002431304 0.005453102 -0.001891461 -0.019433624 -0.001187422 0.000103748 -0.000278901 0.004230448 0.000469103 0.001110256 -0.008048654 -0.012933181 0.000706786 -0.004553181 0.010061312 -0.009536168 -0.010617889 -0.010849528 -0.004052544 -0.005136212 0.008002187 0.002833365 0.000610835 -0.000527017 0.003164323 0.006197949 0.000902646 -0.007556788 0.001785083 -0.000746456 -0.001263779 -0.006036908 -0.000853823 0.002664318 0.005515350 0.001030216 0.006112165 -0.000885882 0.000739734 0.005136552 -0.003556932 0.001317037 0.004993760 0.004753104 -0.001505028 -0.002865834 -0.005555396 0.001999496 -0.002061733 0.005824076 -0.002092240 -0.006586122 0.000321837 -0.000207619 0.044455267 0.011053133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -912.351675047749 -912.351702249846 -0.000027202097 -912.351701302982 0.000000946864 -912.351702521933 -0.000001218951 -912.351702542591 -0.000000020658 -912.351702557709 -0.000000015118 -912.351702558339 -0.000000000630 -912.351702558378 -0.000000000039 -912.351702558359 0.000000000019 -912.351702558 9 9.078579025230e+02 -5.166218394045e+03 1.824720018542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758562 -14.077494 -14.017795 -14.009157 -13.985955 -10.027561 -9.997199 -9.990597 -9.966334 -9.964459 -9.938992 -9.929952 -9.929078 -9.926652 -9.926257 -9.923501 -9.886282 -9.885377 -9.881309 -9.879568 -9.876062 -0.976606 -0.922125 -0.875316 -0.848794 -0.811360 -0.791105 -0.740955 -0.717640 -0.699618 -0.674756 -0.653500 -0.642060 -0.627016 -0.599789 -0.583436 -0.558233 -0.535273 -0.520083 -0.516129 -0.503706 -0.490049 -0.469983 -0.461512 -0.445963 -0.439080 -0.424695 -0.418225 -0.410097 -0.408291 -0.399136 -0.396013 -0.384896 -0.383074 -0.373739 -0.361472 -0.354355 -0.351482 -0.346964 -0.337503 -0.336300 -0.331057 -0.311155 -0.296957 -0.279233 -0.274597 -0.247903 -0.246594 -0.237822 -0.232737 -0.221301 -0.204900 -0.199202 -0.150085 -0.091209 -0.084544 -0.029550 -0.016063 0.000458 0.007102 0.047347 0.060876 0.081032 0.086637 0.090667 0.105956 0.107244 0.112443 0.120369 0.123595 0.125455 0.128213 0.131033 0.141417 0.148835 0.151046 0.154828 0.157548 0.162710 0.170337 0.181106 0.189158 0.195675 0.200406 0.212029 0.220538 0.230060 0.231659 0.238070 0.245028 0.251089 0.258246 0.259880 0.267508 0.275014 0.276929 0.285560 0.288428 0.292119 0.298751 0.307187 0.307828 0.312734 0.315929 0.326446 0.333304 0.335183 0.342988 0.346267 0.348416 0.351014 0.353698 0.362705 0.369278 0.378945 0.383907 0.387679 0.396498 0.402558 0.404774 0.406626 0.413099 0.414707 0.420144 0.421929 0.426730 0.434524 0.445520 0.451420 0.463630 0.466200 0.488645 0.494062 0.495986 0.509009 0.510056 0.518539 0.532899 0.538954 0.545925 0.584068 0.600427 0.602542 0.608538 0.627512 0.632188 0.643674 0.652232 0.657335 0.662170 0.667017 0.676004 0.689052 0.696813 0.721694 0.729659 0.745249 0.790428 0.802000 0.813885 0.830824 0.847843 0.869178 0.872188 0.902012 0.916431 0.922283 0.930770 0.938028 0.953303 0.967973 0.974061 0.986354 0.993376 0.999263 1.030492 1.043851 1.049121 1.073060 1.084677 1.090954 1.112380 1.131723 1.137957 1.140566 1.171767 1.179805 1.201295 1.210916 1.267566 1.272963 1.289869 1.316226 1.336471 1.377895 1.434845 1.460256 1.486606 1.514748 1.547299 1.730928 22.271208 22.302855 22.440326 22.484297 22.496207 22.547434 22.558819 22.572358 22.578020 22.583871 22.656724 22.659901 22.671935 22.697182 22.758183 22.792279 31.464103 31.482491 31.529203 31.578591 41.556436 29.117134 22.044493 22.045433 22.048381 22.045028 15.956120 15.955741 15.959812 15.960842 15.954235 15.952097 15.955947 15.957594 15.954379 15.955747 15.954303 15.956262 15.956448 15.955436 15.955255 15.956471 2.301543 2.136810 1.820400 1.954355 1.927624 1.640474 1.556557 1.674144 1.683658 1.649299 1.592753 1.686934 1.680190 1.661488 1.587297 1.599058 1.403897 1.360294 1.473847 1.522594 1.463203 1.270148 1.314064 1.291620 1.349042 1.349164 1.390154 1.415549 1.535463 1.262064 1.261013 1.650279 1.428426 1.388502 1.412017 1.495959 1.292199 1.472952 1.447451 1.282267 1.443021 1.021244 1.408669 1.379574 1.499025 1.349877 1.472276 1.842055 2.185686 1.644879 1.196159 1.716235 1.488337 1.746221 1.608578 1.730946 1.354016 1.513617 1.865733 1.205350 1.742470 1.413667 1.586691 1.384498 1.566415 1.736865 1.631224 1.279903 1.218384 1.643184 1.299828 1.457077 1.392504 1.375480 1.248973 1.372789 1.407909 1.414897 1.417266 1.404011 1.341472 1.607915 1.823784 1.357181 1.377533 1.468715 1.417940 1.619345 1.703268 1.485982 1.348424 1.641940 1.444723 1.658134 1.556494 1.837354 1.454572 1.452785 1.456570 1.681367 1.368697 1.557495 1.756659 1.707357 1.891456 1.785609 1.719473 1.753375 1.621795 1.723345 1.433904 2.017775 1.545282 1.638050 1.581640 1.890671 1.949571 1.797251 1.880676 1.760264 2.237865 1.977409 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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 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.227502 -0.133086 -0.257839 -0.429010 0.000206 -0.425894 0.103103 0.187972 -0.373980 0.068627 -0.279792 -0.327657 -0.340925 0.474949 -0.237754 -0.210447 -0.370221 -0.426011 -0.240624 -0.205857 -0.266522 0.268963 0.221471 0.276490 0.193422 0.242523 0.237205 0.314637 0.276103 0.262846 0.240490 0.240712 0.238990 0.223308 0.225140 0.227692 0.228272 0.00000 -10.02756 -9.99720 -9.99060 -9.96633 -9.96446 -9.93899 -9.92995 -9.92908 -9.92665 -9.92626 -9.92350 -9.88628 -9.88538 -9.88131 -9.87957 -9.87606 -0.97661 -0.92212 -0.87532 -0.84879 -0.81136 -0.79110 -0.74095 -0.71764 -0.69962 -0.67476 -0.65350 -0.64206 -0.62702 -0.59979 -0.58344 -0.55823 -0.53527 -0.52008 -0.51613 -0.50371 -0.49005 -0.46998 -0.46151 -0.44596 -0.43908 -0.42470 -0.41823 -0.41010 -0.40829 -0.39914 -0.39601 -0.38490 -0.38307 -0.37374 -0.36147 -0.35435 -0.35148 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0.81022 0.75046 0.98590 0.94772 1.20131 0.18645 0.10625 0.47065 1.15976 0.83028 0.88730 0.75515 1.06312 0.98998 0.87614 0.11883 0.07020 0.27656 1.17434 0.81430 0.73775 0.66698 0.80548 0.93853 0.86722 0.05518 0.21793 0.09728 1.17430 0.81383 0.75078 0.46783 0.89204 0.92350 0.81222 -0.10774 -0.08812 0.22438 1.17450 0.81390 0.78893 0.22174 0.91831 0.82340 0.75573 0.04069 0.06892 0.16670 1.17435 0.81435 0.73786 0.63462 0.81457 0.82084 0.96782 0.07116 0.09352 0.20673 1.17439 0.81387 0.76421 0.40263 0.94443 0.84785 0.78440 -0.04985 0.04296 0.20852 1.17443 0.81426 0.78262 0.41955 0.84852 0.93520 0.78546 0.15862 0.13869 0.19956 1.17439 0.81400 0.75571 0.56253 0.95180 0.91143 0.74456 0.09392 0.10479 0.20963 1.17439 0.81403 0.75624 0.54372 0.92618 0.92466 0.76060 0.14731 0.06274 0.21731 1.17443 0.81414 0.76945 0.30018 0.86051 0.91461 0.78909 -0.11019 -0.11573 0.16085 1.17441 0.81414 0.75551 0.53945 0.91152 0.93319 0.76037 -0.03951 0.15061 0.23682 1.17444 0.81413 0.75937 0.52752 0.94076 0.90953 0.74552 0.10730 -0.00183 0.22610 1.17432 0.81419 0.74502 0.52031 0.89784 0.91068 0.82638 0.03182 0.18047 0.27367 1.17433 0.81416 0.74630 0.53919 0.93127 0.88876 0.80872 0.16823 0.10283 0.25149 1.17443 0.81413 0.75501 0.52581 0.92558 0.90630 0.76651 0.10757 0.02052 0.22403 1.17443 0.81416 0.75687 0.51021 0.91231 0.91911 0.76729 -0.05098 0.14825 0.24153 1.17437 0.81424 0.74907 0.52121 0.91952 0.89591 0.80176 0.10871 0.04518 0.25010 0.50743 0.21377 0.51544 0.27422 0.50027 0.21460 0.51496 0.27509 0.51564 0.27485 0.51404 0.24543 0.47195 0.14411 0.50960 0.21797 0.51137 0.22634 0.51475 0.24826 0.51488 0.24836 0.51859 0.25863 0.51456 0.25244 0.51739 0.26972 0.51703 0.26754 0.51658 0.26299 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 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.298720 -0.145728 -0.333432 -0.449212 -0.027327 -0.374996 0.136975 0.227175 -0.335819 0.066579 -0.256902 -0.322768 -0.327188 0.442680 -0.236524 -0.202838 -0.374696 -0.425290 -0.219896 -0.193178 -0.280072 0.278798 0.210341 0.285127 0.209948 0.209510 0.240529 0.383931 0.272428 0.262288 0.236988 0.236764 0.222779 0.233000 0.212890 0.215430 0.220428 0.00000 1.27091525e+00 -1.02027294e+00 6.65406308e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2303 -2.5933 0.1691 4.1459 -126.6074 -105.2106 -126.6336 14.4440 2.3999 -1.2393 -7.1236 14.2733 -7.1497 14.4440 2.3999 -1.2393 131.6361 2.5842 5.0930 12.3830 46.4475 14.3976 20.1658 -10.5935 6.8393 19.7143 -9426.9923 -1637.4734 -302.7371 429.1480 165.8447 125.9456 -31.4551 47.6751 -38.0520 -1883.7889 -1898.4986 -343.9308 -59.5086 59.1827 37.3686 0 -912.3517026 7.161E-9 8.282E-5 -5.2961909,10.6118401,-5.3156492,10.738746,1.7842461,-0.9214244 C01 [X(C16H16N4O1)] 1.2709152 -1.0202729 0.0665406 @ 0.000205086 -0.000153675 -0.000009496 -0.000170148 -0.000296839 -0.000045874 -0.000298738 0.000036155 0.000015969 0.000069036 0.000052851 0.000098607 0.000065658 0.000020444 0.000002249 0.000326546 0.000208095 0.000140724 0.000037290 -0.000026658 0.000022906 -0.000184431 0.000406872 -0.000015626 0.000184905 -0.000050565 0.000027710 -0.000003797 -0.000045291 -0.000007711 -0.000065770 -0.000003716 -0.000021041 -0.000058272 -0.000035301 -0.000012360 0.000012010 0.000004900 -0.000004516 0.000019938 -0.000000939 -0.000026202 0.000001635 0.000043272 0.000005878 0.000019160 -0.000016430 -0.000013382 -0.000062186 0.000001780 0.000007582 -0.000019516 -0.000026844 0.000003538 0.000023398 -0.000040801 0.000020516 -0.000002677 -0.000004814 0.000005917 -0.000016334 0.000033075 -0.000008674 -0.000013612 -0.000041449 -0.000056498 -0.000034335 -0.000050727 -0.000043065 0.000066831 -0.000043092 -0.000023320 -0.000052961 -0.000032547 -0.000029692 -0.000047390 -0.000002233 0.000021019 0.000007008 0.000007157 0.000003627 -0.000017293 0.000007875 -0.000045348 0.000003872 0.000015995 0.000001389 0.000003418 -0.000004217 -0.000004392 0.000002582 0.000011223 -0.000005784 0.000007849 0.000006422 -0.000001766 -0.000001333 -0.000009582 0.000002323 0.000010070 0.000016749 -0.000006665 -0.000009905 -0.000003050 0.000005306 0.000002490 0.000011588 -0.000003183 -0.000010085 0.000004322 -0.000000663 264.19739999999985 AuxInfo=1/0/N:21,19,20,15,16,17,18,12,13,9,6,11,14,7,10,8,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:37O1NNNN2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s1s2s7;s3s4;s5s7;s2s5;s7;s10;s4;s12;s13s15;s14;s14;s17;s18;s19s20;s6;s6;s3;s9;s9;s11;s4;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000063565 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.19739999999985 0 1 AuxInfo=1/0/N:21,19,20,15,16,17,18,12,13,9,6,11,14,7,10,8,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:37O1NNNN2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s1s2s7;s3s4;s5s7;s2s5;s7;s10;s4;s12;s13s15;s14;s14;s17;s18;s19s20;s6;s6;s3;s9;s9;s11;s4;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27941.inp" -scrdir="/scratch/" chk=000063565-Freq.chk nprocshared=4 mem=3GB #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 000063565 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000412 0.000084 0.028114 0.008753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.452811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1521.2887802911 242 568 242 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 264.19739999999985 AuxInfo=1/0/N:21,19,20,15,16,17,18,12,13,9,6,11,14,7,10,8,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:37O1NNNN2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s1s2s7;s3s4;s5s7;s2s5;s7;s10;s4;s12;s13s15;s14;s14;s17;s18;s19s20;s6;s6;s3;s9;s9;s11;s4;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350830 0.000000 3.166074 2.454494 0.000000 2.892575 3.863623 2.395125 0.000000 4.186372 2.420964 4.585793 6.219332 0.000000 2.830063 1.508050 1.441752 3.014819 3.763411 0.000000 2.431504 2.435918 4.449315 5.141383 2.487364 3.838216 0.000000 1.271361 1.426065 3.145059 3.749511 2.916339 2.531306 1.473515 0.000000 3.619495 3.688817 1.466636 1.458131 5.967866 2.531770 5.460353 4.062624 0.000000 3.703704 2.776951 5.004615 6.192506 1.410995 4.282238 1.434722 2.518017 6.240681 0.000000 3.620910 1.399060 3.424662 5.198575 1.318830 2.511815 2.761979 2.461954 4.817305 2.324692 0.000000 2.909933 3.751285 5.504051 5.719395 3.775002 5.032016 1.420083 2.505877 6.305013 2.473180 4.181062 0.000000 4.893864 4.198851 6.384456 7.508597 2.438052 5.703496 2.465967 3.814876 7.610657 1.421949 3.620169 2.843444 0.000000 3.878202 5.127036 3.708537 1.393667 7.504785 4.224767 6.269456 4.908951 2.515412 7.411636 6.486266 6.680814 8.698777 0.000000 4.311850 4.879720 6.764803 7.108995 4.249937 6.267042 2.444610 3.791590 7.646523 2.839186 4.999446 1.403876 2.457093 8.072196 0.000000 5.130285 5.055609 7.138771 7.896423 3.724487 6.545582 2.826826 4.300336 8.217344 2.447008 4.771527 2.450954 1.404205 8.981401 1.424653 0.000000 5.232296 6.186312 4.390857 2.472877 8.589759 5.060108 7.575066 6.172554 2.974928 8.637860 7.476452 8.065059 9.964214 1.428993 9.458001 10.322673 0.000000 3.958908 5.684480 4.781215 2.437567 7.963212 5.046554 6.375076 5.158970 3.801339 7.654378 7.081466 6.521222 8.840101 1.430575 7.869433 8.929502 2.455403 0.000000 6.315941 7.458716 5.785334 3.752371 9.870092 6.359837 8.721954 7.350071 4.384242 9.852555 8.774587 9.092099 11.152835 2.464249 10.474402 11.426388 1.412580 2.820360 0.000000 5.314890 7.049160 6.081506 3.726537 9.331481 6.347803 7.707823 6.526112 4.974829 9.006416 8.440942 7.762919 10.165573 2.464263 9.073457 10.191611 2.824952 1.406456 2.435734 0.000000 6.369590 7.849669 6.521586 4.257010 10.218727 6.929579 8.798631 7.519879 5.227984 10.034458 9.218613 8.978551 11.261677 2.863697 10.321616 11.385985 2.460739 2.457798 1.412705 1.418315 0.000000 2.620200 2.122079 2.072267 2.625138 4.450884 1.103127 4.113370 2.709241 2.567534 4.779394 3.285198 5.139716 6.182383 3.604034 6.447175 6.887510 4.502346 4.272918 5.689377 5.511224 6.133788 0.000000 3.864959 2.089112 2.153290 3.951197 3.826140 1.111153 4.515349 3.384431 3.230686 4.657248 2.512393 5.817277 6.041442 5.070348 6.954936 7.046711 5.725745 5.956033 7.001796 7.189316 7.662008 1.800296 0.000000 3.905735 2.860851 1.018633 3.249969 4.579415 2.119332 4.787826 3.676806 2.129402 5.132930 3.486368 5.895322 6.449977 4.546802 7.053189 7.289208 5.095470 5.679528 6.507040 6.966402 7.338121 2.982105 2.504942 0.000000 4.403551 4.275954 2.160205 2.101230 6.570991 2.882086 6.267480 4.825505 1.118048 6.979940 5.328871 7.175920 8.384229 2.691421 8.530211 9.062633 2.731909 4.036325 4.061408 5.024494 5.051713 2.738466 3.286202 2.763874 0.000000 4.350174 4.439260 2.076069 2.149303 6.548430 3.416149 6.064800 4.770641 1.113280 6.811624 5.461142 6.851012 8.128127 3.008193 8.144724 8.710479 3.194315 4.337504 4.570278 5.420526 5.534600 3.633136 4.049017 2.271727 1.788372 0.000000 4.462700 2.113695 3.522903 5.562273 2.082296 2.629380 3.857214 3.417758 4.930101 3.330529 1.096282 5.276778 4.515968 6.833688 6.075122 5.756231 7.662377 7.577656 8.978514 8.905064 9.550550 3.496128 2.169487 3.438418 5.265665 5.546733 0.000000 1.897177 3.267294 2.461576 1.030873 5.533953 2.808448 4.202289 2.865435 2.122066 5.344035 4.645292 4.703258 6.615179 2.107534 6.095760 6.925562 3.399425 2.634000 4.570152 4.034518 4.840796 2.444476 3.876255 3.332104 2.916694 2.818059 5.186627 0.000000 2.582069 4.098585 5.501624 5.256021 4.649182 5.153923 2.165740 2.694191 6.060555 3.454005 4.823592 1.094703 3.937864 6.057257 2.187875 3.455570 7.469610 5.733401 8.397517 6.907907 8.172547 5.087907 6.065638 6.009345 6.940375 6.598095 5.895568 4.227282 0.000000 5.836349 4.805969 6.985353 8.337280 2.630122 6.270862 3.446822 4.679702 8.299841 2.164092 3.940460 3.937121 1.093943 9.571430 3.460666 2.189659 10.788445 9.793136 12.014484 11.133022 12.188738 6.839609 6.442212 6.945234 9.024771 8.797379 4.645317 7.494315 5.031331 0.000000 4.987037 5.864070 7.626553 7.726402 5.344718 7.193614 3.438764 4.673879 8.393267 3.934072 6.073273 2.170267 3.444195 8.578790 1.094937 2.186332 9.984784 8.228764 10.915088 9.344781 10.646474 7.294002 7.940397 7.948097 9.300592 8.858858 7.155276 6.701759 2.528625 4.363728 0.000000 6.205253 6.122462 8.206997 8.974867 4.603463 7.619793 3.922237 5.395749 9.297135 3.439450 5.742426 3.439099 2.167594 10.047445 2.185001 1.095440 11.396261 9.956038 12.486830 11.194489 12.413729 7.973335 8.083294 8.316618 10.151005 9.763110 6.675888 7.998697 4.359742 2.526933 2.511280 0.000000 5.620382 6.205727 4.114664 2.740004 8.568850 4.953032 7.827236 6.401806 2.667082 8.766204 7.395671 8.457674 10.124921 2.197460 9.843516 10.600086 1.095355 3.456265 2.169649 3.919756 3.443682 4.579597 5.490144 4.660727 2.239586 2.668892 7.450484 3.764008 7.968363 10.877781 10.447078 11.680699 0.000000 3.245403 5.244191 4.795797 2.657060 7.377961 4.888568 5.579560 4.497176 4.107200 6.919619 6.629732 5.585342 8.026415 2.184182 6.901056 8.014911 3.447856 1.096862 3.917214 2.177924 3.452125 4.126532 5.869356 5.709587 4.525601 4.721040 7.255290 2.407736 4.745491 9.017522 7.211214 9.016827 4.364180 0.000000 7.318987 8.303083 6.466999 4.636927 10.717407 7.107724 9.699942 8.302331 5.031265 10.782543 9.573972 10.125156 12.107183 3.451645 11.512195 12.431797 2.168540 3.917201 1.096883 3.433323 2.177142 6.490474 7.651260 7.104061 4.563265 5.090169 9.687981 5.528693 9.455747 12.938051 11.973991 13.499049 2.480322 5.014053 0.000000 5.727370 7.637589 6.934962 4.600257 9.818676 7.087405 8.023358 6.966682 5.931095 9.370213 9.022291 7.910315 10.442642 3.452039 9.148969 10.341782 3.921618 2.164541 3.432651 1.096694 2.182648 6.208316 7.953702 7.843324 6.035213 6.409492 9.565169 4.727892 6.983037 11.445595 9.309002 11.298471 5.016388 2.496641 4.344674 0.000000 7.393705 8.914094 7.607278 5.351978 11.276002 7.993173 9.814272 8.560946 6.300743 11.068836 10.282282 9.934942 12.276701 3.958703 11.255491 12.357070 3.453369 3.449885 2.184681 2.189166 1.095006 7.167844 8.698281 8.418387 6.070002 6.574243 10.609868 5.918541 9.090121 13.216430 11.527179 13.369839 4.345567 4.356898 2.516681 2.522243 0.000000 C16H16N4O 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 0 264.19739999999985 AuxInfo=1/0/N:21,19,20,15,16,17,18,12,13,9,6,11,14,7,10,8,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:37O1NNNN2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s3;;s1s2s7;s3s4;s5s7;s2s5;s7;s10;s4;s12;s13s15;s14;s14;s17;s18;s19s20;s6;s6;s3;s9;s9;s11;s4;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7291801 0.1350791 0.1170063 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= 12561 NPrTT= 64750 LenC2= 10556 LenP2D= 33660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.27D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -912.011488201531 -912.026295701088 -0.014807499558 -912.040211389858 -0.013915688769 -911.898987785639 0.141223604219 -912.322879950855 -0.423892165216 -912.345377711901 -0.022497761046 -912.350548366955 -0.005170655055 -912.351528055192 -0.000979688237 -912.351578971109 -0.000050915917 -912.351590800131 -0.000011829021 -912.351594143765 -0.000003343634 -912.351698950726 -0.000104806961 -912.351702263355 -0.000003312629 -912.351699659623 0.000002603732 -912.351703654236 -0.000003994613 -912.351703809981 -0.000000155745 -912.351703817536 -0.000000007555 -912.351703818002 -0.000000000466 -912.351703818054 -0.000000000052 -912.351703818051 0.000000000003 -912.351703818 20 9.078579022170e+02 -5.166218442838e+03 1.824720056512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 6.88D+02 1.14D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.45D+02 2.56D+00. 111 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 8.24D-01 9.11D-02. 111 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 4.74D-04 1.55D-03. 82 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.08D-07 3.08D-05. 12 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.13D-11 3.06D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.46D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 540 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.406 6.125 221.727 11.715 -1.206 101.445 565.031 -4.082 463.282 26.577 0.581 167.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3731.900S Fri Jun 2 06:33:45 2017 -18.75856 -14.07750 -14.01780 -14.00916 -13.98595 -10.02756 -9.99720 -9.99060 -9.96633 -9.96446 -9.93899 -9.92995 -9.92908 -9.92665 -9.92626 -9.92350 -9.88628 -9.88538 -9.88131 -9.87957 -9.87606 -0.97661 -0.92213 -0.87532 -0.84879 -0.81136 -0.79111 -0.74096 -0.71764 -0.69962 -0.67476 -0.65350 -0.64206 -0.62702 -0.59979 -0.58344 -0.55823 -0.53527 -0.52008 -0.51613 -0.50371 -0.49005 -0.46998 -0.46151 -0.44596 -0.43908 -0.42470 -0.41823 -0.41010 -0.40829 -0.39914 -0.39601 -0.38490 -0.38307 -0.37374 -0.36147 -0.35435 -0.35148 -0.34696 -0.33750 -0.33630 -0.33106 -0.31115 -0.29696 -0.27923 -0.27460 -0.24790 -0.24659 -0.23782 -0.23274 -0.22130 -0.20490 -0.19920 -0.15008 -0.09121 -0.08454 -0.02955 -0.01606 0.00046 0.00710 0.04735 0.06087 0.08103 0.08664 0.09066 0.10595 0.10724 0.11244 0.12037 0.12360 0.12545 0.12821 0.13103 0.14142 0.14883 0.15105 0.15483 0.15755 0.16271 0.17034 0.18111 0.18915 0.19567 0.20041 0.21203 0.22054 0.23003 0.23166 0.23807 0.24503 0.25109 0.25824 0.25988 0.26751 0.27499 0.27692 0.28556 0.28842 0.29211 0.29875 0.30718 0.30782 0.31272 0.31593 0.32644 0.33330 0.33518 0.34298 0.34626 0.34842 0.35101 0.35370 0.36271 0.36927 0.37895 0.38389 0.38768 0.39649 0.40256 0.40477 0.40664 0.41310 0.41470 0.42015 0.42192 0.42673 0.43454 0.44549 0.45141 0.46363 0.46620 0.48864 0.49405 0.49597 0.50901 0.51005 0.51854 0.53289 0.53895 0.54593 0.58407 0.60042 0.60255 0.60854 0.62751 0.63219 0.64367 0.65222 0.65733 0.66217 0.66701 0.67602 0.68904 0.69683 0.72167 0.72966 0.74526 0.79044 0.80200 0.81389 0.83082 0.84784 0.86918 0.87219 0.90201 0.91643 0.92228 0.93077 0.93804 0.95331 0.96798 0.97407 0.98636 0.99338 0.99927 1.03050 1.04387 1.04912 1.07307 1.08468 1.09095 1.11238 1.13173 1.13797 1.14057 1.17177 1.17981 1.20130 1.21092 1.26756 1.27296 1.28987 1.31622 1.33648 1.37790 1.43484 1.46025 1.48660 1.51475 1.54729 1.73092 22.27121 22.30286 22.44033 22.48430 22.49621 22.54743 22.55882 22.57236 22.57802 22.58387 22.65673 22.65990 22.67193 22.69718 22.75818 22.79228 31.46410 31.48249 31.52920 31.57859 41.55644 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 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.298715 -0.145649 -0.333409 -0.449194 -0.027315 -0.374993 0.136906 0.227136 -0.335839 0.066539 -0.256927 -0.322714 -0.327152 0.442727 -0.236510 -0.202855 -0.374712 -0.425313 -0.219902 -0.193201 -0.280068 0.278798 0.210341 0.285126 0.209938 0.209511 0.240528 0.383916 0.272413 0.262281 0.236982 0.236774 0.222789 0.233010 0.212891 0.215439 0.220426 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N N C C C C C C C C C C C C C C C C -0.298715 -0.145649 -0.048283 -0.065278 -0.027315 0.114145 0.136906 0.227136 0.083611 0.066539 -0.016399 -0.050301 -0.064871 0.442727 0.000472 0.033920 -0.151923 -0.192304 -0.007011 0.022237 -0.059643 0.00000 1.28611297e+00 -9.96923861e-01 1.13015197e-01 3.12405923e+02 6.12546190e+00 2.21727493e+02 1.17154558e+01 -1.20632761e+00 1.01444742e+02 -8.5396 -2.8466 -0.0006 0.0004 0.0009 6.7317 15.7827 33.0038 42.4373 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6380 32.9696 42.4036 54.3912 79.2099 104.5512 138.1330 144.2580 184.0570 211.4976 233.4341 240.6991 260.7433 313.5439 333.0188 382.0680 409.2289 410.8120 425.7544 458.8589 487.9093 498.4719 508.7348 530.4129 537.0456 586.4936 597.2404 611.3902 615.7026 676.2220 682.0897 692.6592 700.0869 753.4633 764.1063 785.4416 797.3676 817.7788 835.5872 851.1643 869.1069 892.2756 906.4055 933.4265 941.6810 952.8943 971.6154 976.2209 981.4596 988.3625 1005.2002 1022.8112 1023.8785 1076.7780 1089.7161 1096.1485 1129.0638 1131.4337 1160.8949 1167.8272 1183.9616 1188.4651 1196.7683 1227.1515 1235.1939 1259.0705 1282.2507 1297.2043 1330.7429 1342.9964 1370.7375 1373.9558 1382.6269 1397.4230 1407.0544 1441.6083 1448.6127 1455.7309 1458.2793 1476.7061 1493.2886 1505.4882 1529.6720 1551.9148 1562.5843 1587.1897 1605.3908 1618.6254 1627.8694 2859.7706 2926.5601 2946.2733 3074.4528 3114.6642 3119.1405 3130.4903 3136.6514 3137.9812 3144.7338 3152.1561 3162.5613 3166.9420 3176.5597 3377.2976 3581.6673 5.4907 4.6910 4.8728 5.3883 4.5289 3.9899 5.5433 4.6508 4.1167 3.4724 4.5466 5.2166 2.2051 5.2191 2.3204 4.1551 2.7777 2.7188 3.0445 3.8144 4.2518 5.0589 2.7293 4.3929 6.9107 5.6742 3.4566 5.6536 5.4005 1.3765 3.3535 1.8381 3.9827 1.8137 5.8204 1.5134 3.6232 1.2602 4.5159 5.2032 1.5463 1.4429 1.4923 4.9509 3.4257 1.3605 1.3020 5.6342 1.3743 1.9644 1.3373 2.1656 2.1000 1.8462 2.7700 1.7950 2.9611 2.6117 1.3637 1.0482 1.9462 1.1112 2.7083 1.6117 2.5161 1.4108 1.7914 1.7300 1.5327 1.7534 1.3307 2.0391 2.3295 2.2561 1.8164 2.5071 2.2254 1.6050 1.9272 1.2894 2.1570 1.1154 1.8979 6.5085 6.8871 4.8008 6.3859 6.7503 6.1768 1.0699 1.0900 1.0691 1.0936 1.0842 1.0872 1.0920 1.0931 1.0863 1.0944 1.0902 1.1010 1.0957 1.0998 1.0814 1.0773 0.0008 0.0030 0.0052 0.0094 0.0167 0.0257 0.0623 0.0570 0.0822 0.0915 0.1460 0.1781 0.0883 0.3023 0.1516 0.3574 0.2741 0.2703 0.3252 0.4732 0.5964 0.7406 0.4162 0.7282 1.1743 1.1500 0.7264 1.2451 1.2062 0.3709 0.9192 0.5196 1.1501 0.6067 2.0022 0.5501 1.3573 0.4966 1.8577 2.2210 0.6882 0.6769 0.7223 2.5415 1.7898 0.7279 0.7242 3.1636 0.7800 1.1306 0.7961 1.3348 1.2971 1.2612 1.9380 1.2707 2.2240 1.9698 1.0828 0.8422 1.6073 0.9247 2.2854 1.4300 2.2618 1.3177 1.7353 1.7152 1.5992 1.8633 1.4731 2.2680 2.6238 2.5957 2.1187 3.0698 2.7515 2.0039 2.4147 1.6566 2.8339 1.4895 2.6165 9.2356 9.9077 7.1257 9.6969 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