Gaussian 09 GINC-KIMIK2030 CBGUSER 000116185 EM64L-G09RevD.01 29-Aug-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 308.20359999999977 0 1 AuxInfo=1/0/N:24,23,20,21,17,18,16,9,10,11,12,19,14,7,8,22,13,15,6,5,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s7;s8s9;s8s10;s2s5s7;;s1s3s8;s14;s14;s14;s16;s17;s18;s4s6s19;s20s21;s1;s9;s10;s11;s12;s5;s16;s17;s18;s6;s19;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28876.inp" -scrdir="/scratch/" chk=000116185.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116185 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 24 15 24 13 15 22 6 13 29 22 33 9 10 13 11 12 15 11 25 12 26 27 28 16 17 18 19 30 20 31 21 32 22 34 23 35 23 36 37 38 39 40 1.3683 1.4316 1.2285 1.2383 1.2269 1.3744 1.3817 1.0144 1.3806 1.0152 1.3791 1.379 1.486 1.3949 1.3949 1.4541 1.3948 1.0851 1.3948 1.0859 1.0864 1.0869 1.4735 1.3853 1.3854 1.341 1.0876 1.3948 1.0854 1.3948 1.0867 1.4898 1.0839 1.3949 1.0862 1.3949 1.0862 1.0861 1.094 1.094 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 13 5 5 22 9 9 10 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 2 2 5 16 16 17 1 1 3 14 14 19 14 14 20 14 14 21 16 16 22 17 17 23 18 18 23 4 4 6 20 20 21 1 1 1 38 38 39 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 13 29 29 22 33 33 10 13 13 12 15 15 11 25 25 12 26 26 9 27 27 10 28 28 5 7 7 17 18 18 3 8 8 19 30 30 20 31 31 21 32 32 22 34 34 23 35 35 23 36 36 6 19 19 21 37 37 38 39 40 39 40 40 116.8759 118.7635 116.1599 124.9231 118.8259 116.9223 124.2452 122.2931 118.8537 118.8532 119.9965 120.0084 119.9951 118.8625 123.2709 117.8384 118.8533 122.0024 119.1434 119.9924 122.5347 117.4715 120.0021 121.1739 118.824 124.9671 119.3489 115.6787 119.3679 119.2613 121.3707 123.9643 111.5871 124.4486 124.5517 115.2497 120.196 119.3183 123.2452 117.4216 119.3127 121.5593 119.128 119.9223 123.0674 116.9925 119.9997 120.0423 119.9572 120.0033 120.0099 119.9869 125.6989 122.7281 111.5729 119.9953 120.0006 120.004 110.1514 110.1527 108.1488 110.6985 108.8178 108.8105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 15 15 15 13 13 29 29 6 6 29 29 5 5 33 33 10 10 13 13 9 9 13 13 9 9 10 10 12 12 15 15 11 11 15 15 11 11 12 12 7 7 25 25 7 7 26 26 17 17 18 18 16 16 18 18 16 16 17 17 14 14 30 30 14 14 31 31 14 14 32 32 16 16 34 34 17 17 35 35 18 18 36 36 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 15 15 24 24 24 6 6 6 6 13 13 13 13 22 22 22 22 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 8 38 39 40 22 33 22 33 2 7 2 7 4 19 4 19 11 25 11 25 12 26 12 26 2 5 2 5 9 27 9 27 10 28 10 28 1 3 1 3 8 27 8 27 8 28 8 28 19 30 19 30 20 31 20 31 21 32 21 32 22 34 22 34 23 35 23 35 23 36 23 36 4 6 4 6 21 37 21 37 20 37 20 37 -0.0034 -179.9432 -61.1887 61.2042 -179.9963 -150.0037 30.8857 34.2763 -144.8343 -0.0041 179.1438 175.3097 -5.5424 0.0037 -179.9069 179.0444 -0.8662 -0.0014 178.0244 -179.9887 -1.9628 0.0011 179.6714 179.9883 -0.3413 152.2013 -26.9977 -27.7864 153.0146 0.0136 -179.5552 -179.9959 0.4352 -0.014 -179.9235 179.9956 0.086 -0.0521 -179.9916 179.9383 -0.0012 -0.006 179.5844 -178.1394 1.4509 0.0067 179.9183 -179.6733 0.2384 19.9888 -160.598 -160.0915 19.3217 179.9053 1.346 -0.0127 -178.572 -179.9096 0.1517 0.0084 -179.9303 179.5573 1.1375 0.1714 -178.2484 0.0047 -179.6785 178.6472 -1.0359 0.0039 179.9906 179.9441 -0.0693 0.7358 -179.3504 179.2497 -0.8366 0.0074 -179.9196 179.6909 -0.2362 -0.0117 179.9153 -179.9984 -0.0714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 10886 LenP2D= 34134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.22D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00367 0.00889 0.00980 0.01276 0.01342 0.01433 0.01770 0.01895 0.01907 0.01926 0.01938 0.01948 0.02019 0.02111 0.02149 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02183 0.02203 0.02205 0.02224 0.02228 0.02257 0.02267 0.02316 0.02561 0.02885 0.04363 0.04881 0.05974 0.10235 0.10740 0.13681 0.14835 0.15751 0.15906 0.15998 0.16000 0.16000 0.16000 0.16002 0.16002 0.16005 0.16011 0.16026 0.16034 0.16067 0.16180 0.21763 0.21960 0.21995 0.22001 0.22005 0.22052 0.22166 0.22911 0.23189 0.23650 0.24208 0.24744 0.24934 0.24997 0.25014 0.25021 0.25278 0.25336 0.26163 0.28044 0.32077 0.34241 0.34351 0.34443 0.34544 0.34884 0.35105 0.35179 0.35207 0.35254 0.35260 0.35263 0.35284 0.35330 0.35391 0.35469 0.35733 0.37047 0.39564 0.42370 0.42480 0.43003 0.43465 0.45097 0.45421 0.46247 0.46419 0.46492 0.46512 0.47831 0.47915 0.48736 0.48929 0.49032 0.49602 0.50560 0.53881 0.57049 0.85000 0.88490 0.92054 RFO step: Lambda=-1.22263728D-08. 1 2 0.00045652 0.00000010 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 2.64272 2.79999 2.41883 2.37285 2.42139 2.63184 2.61061 1.93927 2.62795 1.93869 2.68612 2.68220 2.82780 2.68147 2.68128 2.82019 2.65934 2.07103 2.65587 2.06790 2.06544 2.06849 2.77439 2.69543 2.69300 2.58626 2.07871 2.66010 2.07059 2.66505 2.07282 2.78590 2.07368 2.67828 2.07037 2.67197 2.06991 2.07017 2.08417 2.08431 2.07648 2.01342 2.06359 1.96197 2.25710 2.05539 1.98273 2.24500 2.08262 2.16067 2.03986 2.08981 2.13176 2.06161 2.10064 2.11811 2.06429 2.10173 2.06036 2.12109 2.09512 2.08118 2.10688 2.09642 2.07066 2.11610 2.07950 2.15573 2.04794 2.15178 2.06769 2.06372 2.14185 1.95560 2.18574 2.22555 2.03681 2.02083 2.10689 2.09488 2.08141 2.11279 2.07753 2.09286 2.10112 2.12918 2.05289 2.10042 2.09138 2.09138 2.09429 2.09300 2.09589 2.07596 2.20029 2.00694 2.08826 2.09652 2.09840 1.92404 1.92341 1.82909 1.90413 1.94146 1.94099 0.00175 -3.13931 -1.04361 1.05920 -3.13424 3.12431 -0.00597 0.01441 -3.11586 -0.00799 3.13829 3.09572 -0.04119 0.00095 -3.14095 3.12926 -0.01264 -0.00686 3.11660 -3.14052 -0.01706 0.00776 -3.13151 -3.14123 0.00269 3.01326 -0.13324 -0.12057 3.01612 0.00402 -3.13318 3.14027 0.00307 -0.00313 3.13769 -3.13959 0.00122 0.00120 -3.13985 3.13754 -0.00351 0.00101 3.13813 -3.12301 0.01412 -0.00280 3.13959 3.13639 -0.00440 -0.00396 3.13790 3.13767 -0.00366 3.14127 -0.00076 -0.00036 3.14079 -3.14122 0.00020 0.00041 -3.14136 3.14152 -0.00017 -0.00033 3.14116 0.00005 3.14157 -3.14110 0.00042 -0.00015 3.14145 -3.14157 0.00003 -0.00199 3.13994 3.13969 -0.00157 0.00021 -3.14155 -3.14131 0.00011 -0.00016 -3.14158 3.14143 0.00001 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00001 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 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 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 0.00000 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 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 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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-0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00008 0.00007 -0.00013 -0.00005 -0.00003 -0.00001 -0.00004 -0.00038 -0.00044 -0.00039 0.00029 -0.00026 0.00017 -0.00037 -0.00002 0.00006 0.00012 0.00020 -0.00021 -0.00014 0.00043 0.00050 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00007 -0.00002 0.00007 -0.00002 0.00002 0.00002 0.00006 0.00006 -0.00001 0.00001 -0.00005 -0.00003 -0.00042 -0.00046 -0.00038 -0.00042 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00024 0.00019 0.00025 0.00019 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00010 0.00003 0.00009 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 2.64267 2.79981 2.41881 2.37288 2.42137 2.63191 2.61063 1.93928 2.62798 1.93869 2.68616 2.68222 2.82780 2.68150 2.68128 2.82023 2.65931 2.07105 2.65589 2.06791 2.06544 2.06849 2.77437 2.69546 2.69303 2.58627 2.07872 2.66010 2.07060 2.66504 2.07283 2.78591 2.07368 2.67828 2.07038 2.67198 2.06991 2.07017 2.08420 2.08433 2.07648 2.01351 2.06360 1.96197 2.25709 2.05535 1.98270 2.24507 2.08261 2.16068 2.03987 2.08982 2.13176 2.06160 2.10064 2.11805 2.06435 2.10175 2.06037 2.12107 2.09512 2.08113 2.10692 2.09640 2.07067 2.11611 2.07955 2.15582 2.04781 2.15182 2.06767 2.06369 2.14182 1.95563 2.18574 2.22559 2.03679 2.02081 2.10690 2.09484 2.08144 2.11281 2.07751 2.09287 2.10110 2.12919 2.05289 2.10043 2.09136 2.09140 2.09429 2.09299 2.09591 2.07593 2.20032 2.00693 2.08826 2.09652 2.09840 1.92410 1.92349 1.82917 1.90400 1.94141 1.94096 0.00175 -3.13935 -1.04399 1.05876 -3.13463 3.12460 -0.00622 0.01459 -3.11623 -0.00801 3.13835 3.09584 -0.04099 0.00073 -3.14109 3.12969 -0.01214 -0.00687 3.11660 -3.14052 -0.01705 0.00778 -3.13148 -3.14121 0.00271 3.01333 -0.13325 -0.12050 3.01610 0.00403 -3.13316 3.14033 0.00313 -0.00314 3.13770 -3.13964 0.00119 0.00078 -3.14031 3.13715 -0.00393 0.00100 3.13812 -3.12303 0.01410 -0.00281 3.13956 3.13638 -0.00444 -0.00371 3.13809 3.13792 -0.00347 3.14128 -0.00073 -0.00035 3.14082 -3.14124 0.00019 0.00039 -3.14136 3.14150 -0.00017 -0.00030 3.14122 0.00006 3.14159 -3.14112 0.00041 -0.00013 3.14147 -3.14157 0.00003 -0.00188 3.13996 3.13978 -0.00156 0.00020 -3.14154 -3.14132 0.00012 -0.00017 3.14158 3.14142 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.001959 0.000457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.002685e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 24 15 24 13 15 22 6 13 29 22 33 9 10 13 11 12 15 11 25 12 26 27 28 16 17 18 19 30 20 31 21 32 22 34 23 35 23 36 37 38 39 40 1.3985 1.4817 1.28 1.2557 1.2813 1.3927 1.3815 1.0262 1.3907 1.0259 1.4214 1.4194 1.4964 1.419 1.4189 1.4924 1.4073 1.0959 1.4054 1.0943 1.093 1.0946 1.4681 1.4264 1.4251 1.3686 1.1 1.4077 1.0957 1.4103 1.0969 1.4742 1.0973 1.4173 1.0956 1.4139 1.0953 1.0955 1.1029 1.103 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 6 13 5 5 22 9 9 10 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 2 2 5 16 16 17 1 1 3 14 14 19 14 14 20 14 14 21 16 16 22 17 17 23 18 18 23 4 4 6 20 20 21 1 1 1 38 38 39 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 13 29 29 22 33 33 10 13 13 12 15 15 11 25 25 12 26 26 9 27 27 10 28 28 5 7 7 17 18 18 3 8 8 19 30 30 20 31 31 21 32 32 22 34 34 23 35 35 23 36 36 6 19 19 21 37 37 38 39 40 39 40 40 115.3602 118.2351 112.4124 129.3222 117.7652 113.6021 128.6289 119.3256 123.7974 116.8756 119.7371 122.1409 118.1214 120.3581 121.3589 118.2752 120.4203 118.0499 121.5296 120.0414 119.2431 120.7151 120.1159 118.6402 121.2439 119.1466 123.5145 117.3383 123.2878 118.4699 118.2424 122.7187 112.0477 125.2336 127.5148 116.7004 115.7848 120.7159 120.0279 119.2562 121.054 119.0337 119.9123 120.3851 121.9931 117.6218 120.3452 119.8274 119.8274 119.9939 119.9203 120.0857 118.9436 126.0671 114.9893 119.6486 120.1217 120.2297 110.2392 110.2034 104.7993 109.0986 111.2377 111.2105 -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 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 24 24 15 15 15 13 13 29 29 6 6 29 29 5 5 33 33 10 10 13 13 9 9 13 13 9 9 10 10 12 12 15 15 11 11 15 15 11 11 12 12 7 7 25 25 7 7 26 26 17 17 18 18 16 16 18 18 16 16 17 17 14 14 30 30 14 14 31 31 14 14 32 32 16 16 34 34 17 17 35 35 18 18 36 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 15 15 24 24 24 6 6 6 6 13 13 13 13 22 22 22 22 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 8 38 39 40 22 33 22 33 2 7 2 7 4 19 4 19 11 25 11 25 12 26 12 26 2 5 2 5 9 27 9 27 10 28 10 28 1 3 1 3 8 27 8 27 8 28 8 28 19 30 19 30 20 31 20 31 21 32 21 32 22 34 22 34 23 35 23 35 23 36 23 36 4 6 4 6 21 37 21 37 20 37 20 0.1004 -179.8694 -59.7946 60.6877 -179.5787 179.0097 -0.3418 0.8258 -178.5257 -0.4578 179.8107 177.3717 -2.3598 0.0542 -179.9633 179.2935 -0.724 -0.3933 178.5678 -179.9383 -0.9772 0.4448 -179.4222 -179.9791 0.1539 172.6473 -7.634 -6.908 172.8107 0.2302 -179.5178 179.9241 0.1762 -0.1793 179.7763 -179.8855 0.0701 0.0688 -179.9 179.7675 -0.2013 0.0577 179.8019 -178.935 0.8092 -0.1602 179.8854 179.7021 -0.2523 -0.2266 179.7883 179.7754 -0.2097 179.9815 -0.0438 -0.0204 179.9543 -179.9786 0.0114 0.0233 -179.9868 179.9957 -0.0097 -0.0192 179.9755 0.003 179.9987 -179.9719 0.0238 -0.0086 179.9916 -179.9985 0.0017 -0.1139 179.9051 179.8912 -0.0898 0.0122 -179.9977 -179.9836 0.0066 -0.0094 180.0005 179.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:24,23,20,21,17,18,16,9,10,11,12,19,14,7,8,22,13,15,6,5,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s7;s8s9;s8s10;s2s5s7;;s1s3s8;s14;s14;s14;s16;s17;s18;s4s6s19;s20s21;s1;s9;s10;s11;s12;s5;s16;s17;s18;s6;s19;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.173713 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2.486159 2.447255 0.000000 10.699575 4.900870 11.239972 2.457530 3.699340 2.416496 6.132142 8.850367 6.542768 7.277689 7.938730 8.553493 4.796529 2.544734 10.316306 1.368589 3.086272 3.788582 0.000000 15.184167 8.797690 15.616954 6.710265 8.125683 6.760146 10.484334 13.270772 11.015471 11.487055 12.417431 12.836285 9.051493 2.463157 14.751708 3.827586 1.407662 2.820078 4.490879 0.000000 15.361840 9.852362 16.140112 6.564962 8.632570 7.415628 11.089952 13.717546 11.324032 12.275024 12.672041 13.527795 9.796188 2.468434 15.145967 3.792112 2.827931 1.410281 5.003885 2.447565 0.000000 9.251929 4.055406 9.886868 1.281346 2.382864 1.390653 4.841015 7.472321 5.118432 6.084912 6.502494 7.286850 3.639873 3.871100 8.920153 2.467280 4.556481 4.938841 1.474235 5.957812 6.259091 0.000000 15.934024 9.906046 16.529510 7.234514 8.990566 7.676853 11.412760 14.140851 11.809912 12.500296 13.193573 13.813882 10.031665 2.852245 15.602888 4.319463 2.450722 2.445780 5.291382 1.417282 1.413947 6.693245 0.000000 1.481694 8.859958 2.726464 10.238110 8.584170 9.976237 6.502326 3.759692 5.662512 6.182018 4.255270 4.927834 7.987890 14.550278 2.434362 13.091637 15.253462 15.404854 12.174086 16.660804 16.802683 10.722323 17.397577 0.000000 4.799726 4.110039 5.836656 4.027208 2.647612 3.970030 2.200664 3.429845 1.095944 3.455743 2.154681 3.922860 2.840917 8.306612 4.700610 6.848834 9.054024 9.183707 5.971044 10.456573 10.572534 4.506305 11.153832 6.252771 0.000000 5.833540 2.478128 4.982937 6.658904 4.004788 4.908906 2.161665 3.449612 3.432133 1.094288 3.921843 2.186593 2.636356 9.793832 4.682470 8.578932 9.938507 11.051079 7.272195 11.264935 12.260854 6.235717 12.362882 7.108515 4.348821 0.000000 2.409317 5.873762 4.018485 6.441934 5.004661 6.380359 3.449025 2.173335 2.178586 3.920823 1.092983 3.440248 4.747835 10.774334 2.764300 9.311243 11.536323 11.604276 8.451565 12.939488 13.003427 6.985286 13.624851 3.808534 2.484847 5.014787 0.000000 4.042885 4.922803 2.554678 8.374960 5.872978 7.045074 3.451212 2.167987 3.921681 2.183857 3.437556 1.094600 4.668112 12.002525 2.670713 10.689664 12.291369 13.173330 9.459254 13.650960 14.453308 8.246564 14.678665 5.030404 5.017023 2.545427 4.330908 0.000000 6.807248 3.271556 7.558177 2.195106 1.026220 2.020545 2.771521 5.121557 2.713063 4.165127 4.070883 5.153226 2.181360 6.290456 6.531566 4.846563 6.996141 7.248564 3.910008 8.400716 8.615718 2.448136 9.129560 8.275550 2.082801 4.656836 4.547839 6.194693 0.000000 11.331963 6.640352 12.243135 2.539606 4.918485 3.980101 7.339816 9.805765 7.377772 8.640766 8.684140 9.779387 6.231509 2.194713 11.193251 1.100008 3.502460 2.655502 2.095896 4.657786 4.064299 2.607976 4.887792 12.760191 6.560584 8.837566 8.959176 10.775487 4.687725 0.000000 13.287955 6.659325 13.579796 5.250715 6.186412 4.795461 8.458354 11.276520 9.107828 9.393439 10.514696 10.761524 6.994587 2.190724 12.766387 2.794384 1.095708 3.446046 2.810573 2.165564 3.923560 4.249052 3.437948 14.769490 8.659070 9.126497 11.124651 11.542957 6.606271 3.876199 0.000000 13.622586 8.886926 14.604898 4.884518 7.282433 6.263856 9.712906 12.167298 9.733583 11.002900 11.017750 12.153245 8.573774 2.179739 13.539558 2.677884 3.440685 1.096889 4.045953 3.916965 2.175977 4.934154 3.439434 15.029026 8.880923 11.158522 11.231945 13.144789 7.056257 2.375066 4.353848 0.000000 8.933471 2.226917 9.052221 3.275016 2.033779 1.025912 3.961371 6.797080 4.818181 4.854970 6.193886 6.220842 2.472599 5.162155 8.289072 4.070865 5.285266 6.478960 2.707269 6.638332 7.626550 2.183505 7.699615 10.407881 4.666647 4.671863 6.965270 7.016241 2.895479 4.594325 4.542011 6.740101 0.000000 11.079477 4.642237 11.403201 3.394901 3.977485 2.586586 6.272467 9.079133 6.899961 7.269180 8.306540 8.614268 4.829198 2.853632 10.566988 2.160688 2.853063 4.251391 1.097343 4.222831 5.273340 2.208531 5.266271 12.561018 6.477185 7.099968 8.930551 9.439861 4.435478 3.096502 2.208989 4.737655 2.435035 0.000000 15.768017 9.080091 16.060305 7.512627 8.668981 7.279975 10.943909 13.764237 11.587493 11.852752 12.994498 13.230039 9.474952 3.453505 15.254314 4.715261 2.171639 3.915673 5.169273 1.095595 3.440025 6.641154 2.180293 17.249204 11.106404 11.534986 13.581765 13.986843 9.048483 5.628200 2.488095 5.012560 7.012641 4.693929 0.000000 16.065614 10.830417 16.949166 7.276383 9.494942 8.332643 11.952636 14.516461 12.099380 13.176682 13.418974 14.397219 10.705652 3.457641 15.920754 4.660383 3.923277 2.174790 5.943810 3.442077 1.095349 7.112085 2.179866 17.486709 11.294758 13.212037 13.684674 15.347346 9.395990 4.737341 5.018909 2.503626 8.611042 6.301747 4.347497 0.000000 17.026966 10.916188 17.602909 8.328615 10.067583 8.742396 12.480389 15.220709 12.898112 13.547085 14.283999 14.871475 11.085734 3.947729 16.686036 5.414886 3.442177 3.439694 6.370549 2.183370 2.181522 7.782712 1.095487 18.491411 12.247890 13.379038 14.719785 15.722084 10.221723 5.962174 4.339020 4.345844 8.725022 6.290476 2.511978 2.514583 0.000000 2.131299 9.174545 2.702269 10.731004 9.012329 10.397137 6.873337 4.105593 6.141742 6.431757 4.759376 5.130103 8.358222 15.013547 2.722941 13.561249 15.688950 15.888496 12.620352 17.094779 17.281240 11.179888 17.853530 1.102897 6.796182 7.293360 4.425022 5.092718 8.743103 13.253277 15.182924 15.530384 10.791228 12.977361 17.663421 17.977584 18.945075 0.000000 2.130904 9.147435 2.715115 10.806564 9.039540 10.419545 6.872156 4.107664 6.137543 6.432344 4.755918 5.133041 8.355974 15.067567 2.728918 13.619784 15.721355 15.960630 12.660614 17.126480 17.349528 11.227956 17.902720 1.102967 6.784788 7.293333 4.416931 5.098152 8.801608 13.331593 15.199070 15.619249 10.792235 12.996717 17.680772 18.057702 18.992754 1.796930 0.000000 2.057810 9.450780 3.792846 10.334928 8.926039 10.313154 7.032363 4.455204 6.020556 6.902079 4.643684 5.743238 8.481938 14.701748 3.314587 13.234853 15.491574 15.471897 12.406275 16.893829 16.878945 10.937446 17.553429 1.098823 6.441057 7.889162 3.958041 5.976224 8.500234 12.817088 15.077161 15.023562 10.834115 12.878214 17.538161 17.507396 18.648766 1.817079 1.816843 0.000000 1.0377630 0.0526537 0.0501481 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 10719 LenP2D= 33487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.85D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1103.99215478731 -1103.66753538200 0.324619405313 -1104.36018052967 -0.692645147671 -1104.45123587477 -0.091055345099 -1104.47666536274 -0.025429487970 -1104.48582135957 -0.009155996827 -1104.48725579560 -0.001434436029 -1104.48735513625 -0.000099340657 -1104.48736373415 -0.000008597899 -1104.48745409362 -0.000090359466 -1104.48745277895 0.000001314670 -1104.48745456095 -0.000001781998 -1104.48745455717 0.000000003778 -1104.48745457685 -0.000000019681 -1104.48745457777 -0.000000000922 -1104.48745457789 -0.000000000118 -1104.48745457791 -0.000000000024 -1104.48745458 17 1.100899753610e+03 -6.056493908454e+03 2.111976938304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.90081815e-01 5.47795280e-01 7.34617125e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015745239 0.015900232 -0.000835266 -0.032657476 -0.051690704 -0.017246008 0.024401333 -0.014600914 0.001413763 0.029325875 0.055050006 -0.000415503 0.008353198 -0.010191486 -0.000170632 -0.002324926 0.006594608 0.003035666 -0.037937767 0.001485964 0.006667114 -0.001887165 0.006127503 0.000068420 0.015499434 0.022846130 0.000657125 0.019419402 -0.016898060 0.000859160 -0.012953468 0.016653386 -0.001474331 0.001520947 -0.016800514 -0.000085682 0.028092212 0.035997462 0.009972558 0.043697200 0.007531238 0.002313881 -0.001761680 -0.003227143 -0.000229067 -0.024485850 0.006580896 -0.002847644 -0.015160804 -0.023190005 0.007687694 -0.014826472 0.014556892 -0.005886390 0.023863452 -0.002749420 0.002905496 -0.000599075 -0.011172975 0.004192816 -0.007727015 0.008909404 -0.005545617 -0.042718769 -0.050318780 -0.000979442 -0.014262434 -0.002634077 -0.001292441 0.018080233 0.008972398 0.000604349 -0.006526711 0.002623407 -0.001538653 -0.006128441 -0.003366195 -0.001192415 0.007628989 0.002143591 0.000129842 0.007146528 -0.000014382 0.000436088 0.001482539 0.005280281 0.001716315 0.007431487 0.005988543 -0.001424528 0.007462256 -0.000529118 0.001900999 0.004663703 0.004793005 -0.001291559 -0.000344771 -0.005871356 -0.002202611 -0.004224569 -0.008542077 -0.000236018 -0.002159480 -0.005698342 0.002424677 -0.004446707 0.003988523 -0.002433939 -0.006415904 -0.001459531 -0.000045809 0.005976644 -0.003770229 0.003434470 0.006203619 -0.003849519 -0.002745199 -0.004954326 0.004551358 -0.000301680 0.055050006 0.014725008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1104.52083769709 -1104.52092900250 -0.000091305410 -1104.52092092406 0.000008078441 -1104.52091541646 0.000005507595 -1104.52092151728 -0.000006100822 -1104.52092160835 -0.000000091060 -1104.52092164836 -0.000000040019 -1104.52092164902 -0.000000000655 -1104.52092164977 -0.000000000752 -1104.52092164980 -0.000000000029 -1104.52092165 10 1.099242743244e+03 -5.989121910215e+03 2.079281318784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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AuxInfo=1/0/N:24,23,20,21,17,18,16,9,10,11,12,19,14,7,8,22,13,15,6,5,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s7;s8s9;s8s10;s2s5s7;;s1s3s8;s14;s14;s14;s16;s17;s18;s4s6s19;s20s21;s1;s9;s10;s11;s12;s5;s16;s17;s18;s6;s19;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000116185 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:24,23,20,21,17,18,16,9,10,11,12,19,14,7,8,22,13,15,6,5,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s7;s8s9;s8s10;s2s5s7;;s1s3s8;s14;s14;s14;s16;s17;s18;s4s6s19;s20s21;s1;s9;s10;s11;s12;s5;s16;s17;s18;s6;s19;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25872.inp" -scrdir="/scratch/" chk=000116185-Freq.chk nprocshared=8 mem=21GB #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 000116185 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000097 0.000022 0.094663 0.027362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.499293e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1706.0769442510 272 640 272 85 85 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:24,23,20,21,17,18,16,9,10,11,12,19,14,7,8,22,13,15,6,5,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s7;s8s9;s8s10;s2s5s7;;s1s3s8;s14;s14;s14;s16;s17;s18;s4s6s19;s20s21;s1;s9;s10;s11;s12;s5;s16;s17;s18;s6;s19;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.437121 0.000000 2.330381 7.150985 0.000000 8.801035 4.777094 9.722702 0.000000 7.102718 2.295496 7.542064 2.661868 0.000000 8.494700 2.666012 8.867129 2.302274 1.392707 0.000000 5.049010 2.448013 5.134717 4.937184 2.458954 3.738197 0.000000 2.397868 5.113139 2.442552 7.284327 5.154911 6.510941 2.836030 0.000000 4.181109 3.741345 4.888764 4.850301 2.926280 4.317471 1.421431 2.448107 0.000000 4.845139 2.855162 4.298917 6.300656 3.725371 4.863031 1.419362 2.447350 2.451797 0.000000 2.773850 4.900058 3.713628 6.145256 4.331020 5.722863 2.454137 1.418972 1.407261 2.827935 0.000000 3.702063 4.259596 2.894376 7.343885 4.905425 6.143651 2.451513 1.418871 2.827310 1.405427 2.454382 0.000000 6.525917 1.279989 6.586640 4.042733 1.381474 2.380870 1.496409 4.330636 2.574117 2.484775 3.851297 3.790458 0.000000 13.089734 7.386630 13.749165 4.389848 6.214546 4.961063 8.663280 11.341644 8.983713 9.821682 10.358523 11.092177 7.341237 0.000000 1.398465 6.562788 1.255660 8.657885 6.628837 7.994001 4.327778 1.492382 3.830293 3.795414 2.548309 2.497303 5.821217 12.791136 0.000000 11.634697 6.245861 12.349820 2.924441 4.844996 3.680101 7.303808 9.929898 7.550048 8.517319 8.914324 9.746329 6.046688 1.468147 11.366677 0.000000 13.776658 7.474462 14.223696 5.356455 6.721020 5.360716 9.091389 11.869478 9.608099 10.119983 11.009881 11.458028 7.670418 1.426361 13.348640 2.547280 0.000000 13.968708 8.687496 14.792766 5.168203 7.321518 6.162334 9.779806 12.363372 9.956486 11.002654 11.292528 12.224187 8.532539 1.425071 13.779572 2.486160 2.447256 0.000000 10.699575 4.900870 11.239972 2.457531 3.699339 2.416496 6.132142 8.850367 6.542768 7.277689 7.938730 8.553493 4.796529 2.544735 10.316307 1.368589 3.086272 3.788582 0.000000 15.184167 8.797690 15.616954 6.710265 8.125683 6.760146 10.484334 13.270772 11.015471 11.487056 12.417431 12.836285 9.051492 2.463157 14.751709 3.827587 1.407662 2.820079 4.490879 0.000000 15.361841 9.852362 16.140113 6.564962 8.632571 7.415629 11.089952 13.717546 11.324032 12.275025 12.672042 13.527796 9.796189 2.468434 15.145967 3.792113 2.827931 1.410282 5.003885 2.447565 0.000000 9.251928 4.055406 9.886868 1.281346 2.382863 1.390653 4.841014 7.472320 5.118431 6.084912 6.502494 7.286849 3.639872 3.871101 8.920153 2.467280 4.556482 4.938841 1.474236 5.957813 6.259092 0.000000 15.934023 9.906045 16.529510 7.234513 8.990566 7.676853 11.412759 14.140851 11.809912 12.500296 13.193573 13.813882 10.031664 2.852245 15.602888 4.319463 2.450722 2.445780 5.291382 1.417282 1.413947 6.693245 0.000000 1.481694 8.859958 2.726464 10.238111 8.584171 9.976237 6.502326 3.759692 5.662513 6.182017 4.255270 4.927834 7.987891 14.550279 2.434361 13.091637 15.253462 15.404854 12.174086 16.660804 16.802684 10.722323 17.397577 0.000000 4.799726 4.110039 5.836657 4.027208 2.647612 3.970029 2.200664 3.429845 1.095945 3.455744 2.154682 3.922860 2.840918 8.306613 4.700610 6.848833 9.054024 9.183706 5.971045 10.456574 10.572535 4.506305 11.153832 6.252771 0.000000 5.833540 2.478128 4.982937 6.658904 4.004788 4.908905 2.161666 3.449612 3.432133 1.094289 3.921844 2.186594 2.636356 9.793832 4.682471 8.578931 9.938507 11.051079 7.272195 11.264935 12.260854 6.235717 12.362882 7.108515 4.348821 0.000000 2.409318 5.873762 4.018485 6.441934 5.004661 6.380359 3.449025 2.173335 2.178586 3.920822 1.092983 3.440247 4.747835 10.774334 2.764300 9.311242 11.536323 11.604275 8.451565 12.939487 13.003427 6.985286 13.624850 3.808534 2.484846 5.014788 0.000000 4.042885 4.922803 2.554678 8.374960 5.872979 7.045074 3.451212 2.167987 3.921681 2.183857 3.437556 1.094600 4.668112 12.002526 2.670713 10.689664 12.291370 13.173330 9.459254 13.650961 14.453309 8.246564 14.678665 5.030404 5.017023 2.545427 4.330908 0.000000 6.807247 3.271556 7.558176 2.195107 1.026220 2.020545 2.771521 5.121556 2.713062 4.165127 4.070883 5.153225 2.181360 6.290457 6.531566 4.846563 6.996142 7.248565 3.910009 8.400717 8.615719 2.448136 9.129560 8.275549 2.082801 4.656836 4.547838 6.194693 0.000000 11.331963 6.640352 12.243135 2.539606 4.918485 3.980101 7.339815 9.805765 7.377772 8.640766 8.684140 9.779387 6.231509 2.194713 11.193251 1.100008 3.502460 2.655501 2.095896 4.657786 4.064299 2.607976 4.887791 12.760192 6.560584 8.837566 8.959176 10.775487 4.687725 0.000000 13.287955 6.659325 13.579795 5.250714 6.186411 4.795460 8.458354 11.276520 9.107827 9.393439 10.514695 10.761524 6.994586 2.190724 12.766387 2.794384 1.095707 3.446046 2.810572 2.165564 3.923561 4.249052 3.437948 14.769490 8.659069 9.126496 11.124651 11.542957 6.606271 3.876198 0.000000 13.622586 8.886926 14.604898 4.884518 7.282432 6.263856 9.712905 12.167297 9.733582 11.002900 11.017750 12.153245 8.573774 2.179738 13.539558 2.677884 3.440685 1.096889 4.045953 3.916965 2.175978 4.934155 3.439434 15.029026 8.880923 11.158522 11.231945 13.144789 7.056257 2.375066 4.353848 0.000000 8.933471 2.226917 9.052221 3.275016 2.033778 1.025911 3.961371 6.797080 4.818180 4.854971 6.193886 6.220843 2.472599 5.162155 8.289072 4.070864 5.285266 6.478959 2.707268 6.638331 7.626550 2.183505 7.699614 10.407881 4.666647 4.671863 6.965269 7.016242 2.895479 4.594324 4.542011 6.740100 0.000000 11.079477 4.642237 11.403201 3.394901 3.977485 2.586586 6.272468 9.079133 6.899960 7.269181 8.306541 8.614269 4.829198 2.853632 10.566989 2.160687 2.853062 4.251391 1.097342 4.222831 5.273340 2.208531 5.266270 12.561018 6.477185 7.099968 8.930551 9.439862 4.435479 3.096502 2.208989 4.737655 2.435035 0.000000 15.768017 9.080090 16.060304 7.512627 8.668980 7.279975 10.943909 13.764236 11.587492 11.852753 12.994498 13.230039 9.474951 3.453505 15.254314 4.715261 2.171638 3.915673 5.169273 1.095595 3.440025 6.641154 2.180293 17.249204 11.106404 11.534986 13.581765 13.986843 9.048483 5.628200 2.488095 5.012560 7.012640 4.693928 0.000000 16.065614 10.830416 16.949166 7.276383 9.494941 8.332643 11.952635 14.516461 12.099380 13.176682 13.418974 14.397219 10.705652 3.457640 15.920754 4.660383 3.923277 2.174790 5.943810 3.442077 1.095349 7.112086 2.179866 17.486709 11.294757 13.212037 13.684673 15.347346 9.395990 4.737341 5.018909 2.503626 8.611041 6.301747 4.347498 0.000000 17.026967 10.916189 17.602909 8.328615 10.067583 8.742397 12.480389 15.220710 12.898112 13.547086 14.283999 14.871476 11.085734 3.947729 16.686037 5.414886 3.442177 3.439695 6.370549 2.183370 2.181522 7.782713 1.095487 18.491412 12.247891 13.379038 14.719785 15.722084 10.221724 5.962174 4.339020 4.345845 8.725022 6.290476 2.511979 2.514584 0.000000 2.131299 9.174545 2.702269 10.731004 9.012329 10.397136 6.873337 4.105593 6.141743 6.431756 4.759375 5.130102 8.358222 15.013547 2.722940 13.561248 15.688950 15.888496 12.620352 17.094779 17.281240 11.179887 17.853530 1.102896 6.796181 7.293360 4.425022 5.092718 8.743103 13.253277 15.182923 15.530383 10.791228 12.977361 17.663421 17.977584 18.945075 0.000000 2.130904 9.147436 2.715115 10.806564 9.039541 10.419545 6.872156 4.107664 6.137544 6.432343 4.755918 5.133040 8.355974 15.067567 2.728918 13.619784 15.721355 15.960630 12.660614 17.126480 17.349529 11.227955 17.902719 1.102967 6.784789 7.293334 4.416932 5.098152 8.801608 13.331594 15.199070 15.619248 10.792235 12.996718 17.680772 18.057702 18.992755 1.796930 0.000000 2.057811 9.450780 3.792847 10.334928 8.926040 10.313154 7.032363 4.455204 6.020557 6.902079 4.643684 5.743238 8.481938 14.701749 3.314586 13.234852 15.491574 15.471896 12.406275 16.893829 16.878946 10.937445 17.553429 1.098824 6.441057 7.889163 3.958042 5.976225 8.500233 12.817088 15.077161 15.023561 10.834115 12.878214 17.538161 17.507395 18.648766 1.817079 1.816843 0.000000 C18H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:24,23,20,21,17,18,16,9,10,11,12,19,14,7,8,22,13,15,6,5,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:40OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s7;s8s9;s8s10;s2s5s7;;s1s3s8;s14;s14;s14;s16;s17;s18;s4s6s19;s20s21;s1;s9;s10;s11;s12;s5;s16;s17;s18;s6;s19;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0377632 0.0526537 0.0501481 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= 15576 NPrTT= 80752 LenC2= 10719 LenP2D= 33487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.85D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1104.03628429151 -1103.59051011688 0.445774174631 -1104.23995011872 -0.649440001836 -1104.49840384908 -0.258453730364 -1104.50112073773 -0.002716888655 -1104.51892973315 -0.017808995417 -1104.52075421641 -0.001824483263 -1104.52095502533 -0.000200808915 -1104.52098458311 -0.000029557780 -1104.52099206376 -0.000007480655 -1104.52092539638 0.000066667381 -1104.52092471842 0.000000677966 -1104.52092570099 -0.000000982574 -1104.52092574031 -0.000000039318 -1104.52092579061 -0.000000050299 -1104.52092579543 -0.000000004817 -1104.52092579554 -0.000000000117 -1104.52092579560 -0.000000000054 -1104.52092579560 0.000000000000 -1104.52092580 19 1.099242642921e+03 -5.989121667032e+03 2.079281154065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680666. IVT= 244838 IEndB= 244838 NGot= 2818572288 MDV= 2129064695 LenX= 2129064695 LenY= 2128990270 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447965. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.55D+03 2.60D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.82D+02 2.96D+00. 120 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 9.29D-01 8.02D-02. 120 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 7.29D-04 2.51D-03. 98 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.81D-07 4.43D-05. 19 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.27D-11 3.89D-07. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.19D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 599 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 559.159 -16.417 225.702 -1.104 0.194 91.149 864.229 -75.796 540.465 -4.101 0.650 135.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2413.100S 2017-08-29T00:56:27.000+02:00 -18.81496 -18.76612 -18.75140 -18.74588 -14.08346 -14.08103 -10.03614 -10.02186 -10.01743 -9.95629 -9.94531 -9.94171 -9.93515 -9.93368 -9.93043 -9.93027 -9.92669 -9.92632 -9.92442 -9.92278 -9.92248 -9.92183 -9.92154 -9.92075 -1.01442 -1.00059 -0.95527 -0.93612 -0.91098 -0.80831 -0.79579 -0.78911 -0.74000 -0.72468 -0.69937 -0.69090 -0.68512 -0.66743 -0.62619 -0.60918 -0.59172 -0.57141 -0.56446 -0.55655 -0.52429 -0.51693 -0.50122 -0.49420 -0.47863 -0.47034 -0.45456 -0.43451 -0.43027 -0.42453 -0.42213 -0.41825 -0.41358 -0.40358 -0.39370 -0.39110 -0.38815 -0.38606 -0.37804 -0.37464 -0.36833 -0.36736 -0.34809 -0.34534 -0.34324 -0.33266 -0.32293 -0.32144 -0.31117 -0.30953 -0.29711 -0.27642 -0.26497 -0.25049 -0.24648 -0.24196 -0.23630 -0.23568 -0.22086 -0.22070 -0.20179 -0.11335 -0.09950 -0.05836 -0.05212 -0.04445 -0.02398 0.02306 0.03242 0.03550 0.03752 0.06179 0.08125 0.08731 0.09034 0.09564 0.09672 0.10217 0.10735 0.11590 0.12196 0.12886 0.14402 0.15007 0.15053 0.15205 0.16201 0.16631 0.16783 0.17375 0.18252 0.18931 0.19227 0.19662 0.20649 0.20757 0.21911 0.22165 0.22542 0.22960 0.24092 0.24546 0.25232 0.25346 0.25411 0.26208 0.26560 0.27137 0.27148 0.28135 0.28562 0.29488 0.30376 0.30485 0.31247 0.31512 0.31593 0.32269 0.33007 0.33652 0.33792 0.34182 0.34280 0.35226 0.35591 0.36399 0.36873 0.36890 0.37440 0.37748 0.38001 0.38323 0.38743 0.40154 0.40351 0.40862 0.41466 0.41658 0.42149 0.42347 0.42970 0.43060 0.44120 0.44513 0.44752 0.46023 0.47176 0.47500 0.48043 0.49127 0.50036 0.51328 0.53192 0.54063 0.55244 0.56081 0.57182 0.57308 0.59912 0.60663 0.60888 0.62065 0.62311 0.64250 0.64988 0.66023 0.67809 0.69043 0.69794 0.70037 0.71663 0.71863 0.72472 0.74487 0.75461 0.78470 0.78838 0.80410 0.81427 0.82210 0.83195 0.84989 0.86299 0.86910 0.88148 0.89216 0.89696 0.92077 0.92491 0.94223 0.95131 0.96039 0.97254 0.98626 0.99350 1.00422 1.01510 1.03469 1.03847 1.04094 1.05992 1.07925 1.10429 1.12083 1.12548 1.15774 1.17677 1.21393 1.21790 1.22576 1.24118 1.27759 1.29245 1.31039 1.32032 1.36101 1.41658 1.45986 1.46921 1.50915 1.65337 1.68290 1.69817 1.73620 22.24885 22.26021 22.43454 22.45915 22.49966 22.50034 22.51440 22.53895 22.55539 22.58509 22.61883 22.64069 22.64919 22.67450 22.71931 22.73418 22.76419 22.76792 31.41440 31.50701 41.50072 41.54161 41.54677 41.55056 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.287198 -0.315189 -0.247374 -0.320818 -0.344114 -0.335934 0.300604 0.252786 -0.331384 -0.347695 -0.348043 -0.349885 0.192230 0.474690 0.176662 -0.236281 -0.366654 -0.383740 -0.367800 -0.233932 -0.232465 0.268758 -0.232933 -0.499380 0.217479 0.281766 0.275885 0.275133 0.357420 0.263464 0.225637 0.237461 0.346627 0.214407 0.230589 0.232410 0.234127 0.244669 0.244372 0.233638 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.287198 -0.315189 -0.247374 -0.320818 0.013306 0.010693 0.300604 0.252786 -0.113905 -0.065929 -0.072158 -0.074752 0.192230 0.474690 0.176662 0.027183 -0.141017 -0.146279 -0.153393 -0.003343 -0.000055 0.268758 0.001195 0.223300 0.00000 1.00241263e+00 -7.09000557e-01 -7.15136684e-02 5.59158631e+02 -1.64170816e+01 2.25701514e+02 -1.10435338e+00 1.93988191e-01 9.11492621e+01 -4.5921 -0.0012 0.0006 0.0013 1.8768 7.3730 11.4504 17.3860 23.0405 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0724 17.3130 22.9255 30.8429 54.3826 68.9394 70.0271 86.0131 99.1267 112.2688 127.0883 138.0563 158.9272 164.5870 200.3805 238.2107 250.5354 279.4297 293.2764 297.7660 318.5637 326.9069 402.7786 403.5544 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