Gaussian 09 GINC-KIMIK2068 CBGUSER 000235583 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.1888999999998 0 1 AuxInfo=1/0/N:23,21,17,16,15,14,12,22,18,19,10,20,8,9,11,13,5,7,6,3,4,1,2/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:34O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s5s8;s8;s5;s9;s6s11;s8;s10;s10;s12s15;s11;s13;s7s19;s14;s18s20;s16s21;s5;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20616.inp" -scrdir="/scratch/" chk=000235583.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000235583 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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 1 2 3 4 5 5 5 6 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 6 6 7 7 9 11 24 13 20 9 10 14 12 15 16 13 18 17 25 19 21 26 17 27 23 28 29 22 30 20 31 22 23 32 33 34 1.2168 1.2337 1.2211 1.22 1.4487 1.3655 1.0461 1.4534 1.4659 1.4396 1.4206 1.4305 1.3788 1.4316 1.4318 1.4389 1.439 1.4222 1.0909 1.4109 1.3726 1.0902 1.372 1.0907 1.3719 1.0899 1.0907 1.3683 1.0928 1.388 1.1062 1.4267 1.4255 1.0904 1.0989 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 1 1 2 3 3 4 9 9 10 5 5 8 8 8 15 5 5 13 9 9 17 6 6 11 8 8 21 10 10 17 10 10 23 12 12 15 11 11 22 13 13 20 7 7 19 14 14 23 18 18 20 16 16 21 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 11 24 24 2 13 13 4 20 20 10 14 14 8 12 12 15 16 16 13 18 18 17 25 25 11 19 19 21 26 26 17 27 27 23 28 28 15 29 29 22 30 30 20 31 31 19 22 22 23 32 32 20 33 33 21 34 34 124.2813 115.7368 119.9739 123.426 118.5462 118.0273 124.9081 117.445 117.6468 117.64 123.2694 119.0905 118.5096 119.7467 121.6911 119.8279 119.1768 120.9951 121.0737 121.0275 117.8987 119.6598 121.3079 119.0301 123.0351 117.0912 119.8735 120.4465 119.4019 120.1512 120.6901 118.5591 120.7509 120.4938 118.6179 120.8883 120.4894 118.4935 121.0163 121.299 118.7399 119.955 120.3933 119.3108 120.2959 120.365 119.1762 120.4579 120.5048 120.7559 118.7393 120.0541 121.5179 118.4279 120.2861 120.9542 118.7596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 24 24 9 9 24 24 1 1 2 2 3 3 4 4 10 10 14 14 9 9 14 14 9 9 10 10 5 5 8 8 8 8 16 16 8 8 15 15 5 5 18 18 5 5 13 13 9 9 25 25 6 6 11 11 8 8 26 26 10 10 27 27 10 10 28 28 11 11 30 30 13 13 31 31 7 7 19 19 14 14 32 32 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 20 20 20 20 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 17 17 17 17 23 23 23 23 22 22 22 22 20 20 20 20 22 22 22 22 23 23 23 23 8 12 8 12 13 18 13 18 11 19 11 19 19 22 19 22 5 12 5 12 15 16 15 16 21 26 21 26 17 25 17 25 17 27 17 27 23 28 23 28 6 19 6 19 22 30 22 30 15 29 15 29 20 31 20 31 23 32 23 32 12 29 12 29 21 34 21 34 20 33 20 33 7 22 7 22 18 33 18 33 16 34 16 34 116.3542 -66.2386 -62.6161 114.791 178.1468 -1.9306 -2.9239 176.9987 -178.6208 1.521 1.6373 -178.2209 -179.9424 0.4053 0.0232 -179.6292 176.9774 -0.3769 -3.1884 179.4573 0.4221 -179.7341 -179.4191 0.4246 179.7994 -0.4353 -0.3687 179.3965 -177.2891 2.1616 0.0331 179.4838 -0.133 179.9096 -179.9738 0.0688 -0.1801 179.7812 179.6617 -0.3769 1.762 -178.3836 -178.163 1.6914 178.6836 -2.2184 -1.3914 177.7066 0.2744 179.9455 -179.1888 0.4822 179.1217 -0.8034 -0.7412 179.3337 0.0613 -179.9535 -179.7022 0.283 -0.2238 -179.8864 179.7327 0.0701 -0.1297 179.9211 179.9098 -0.0393 0.12 179.9897 -178.9671 0.9025 179.7818 -0.5703 -0.2938 179.3541 -179.4556 0.6708 0.8924 -178.9812 0.1919 -179.8579 -179.7936 0.1566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 12880 NPrTT= 67677 LenC2= 10888 LenP2D= 35070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.90D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.00820 0.01112 0.01524 0.01551 0.01643 0.01669 0.01700 0.01702 0.01720 0.01802 0.01889 0.01908 0.01938 0.01971 0.01987 0.02025 0.02042 0.02069 0.02084 0.02098 0.02118 0.02126 0.02174 0.02195 0.02232 0.02271 0.02408 0.04659 0.09277 0.09663 0.13971 0.15287 0.15926 0.15948 0.15990 0.15999 0.16000 0.16001 0.16015 0.16022 0.16102 0.17161 0.21930 0.22054 0.22226 0.22528 0.22988 0.23476 0.24004 0.24531 0.24624 0.24863 0.24974 0.24985 0.25001 0.25164 0.25960 0.30338 0.32443 0.33338 0.33796 0.34571 0.34728 0.34733 0.34760 0.34788 0.34792 0.34817 0.34867 0.36170 0.36452 0.37208 0.37969 0.38851 0.38998 0.39314 0.39891 0.40515 0.40672 0.40894 0.41254 0.42301 0.43528 0.46497 0.48219 0.48636 0.49546 0.49947 0.49972 0.52888 0.63901 0.82667 0.87680 0.95013 0.96217 RFO step: Lambda=-4.19659815D-07. 1 2 0.00121934 0.00000064 0.00000034 0.00000023 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 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 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 2.43100 2.49119 2.44738 2.44241 2.69716 2.59919 1.96623 2.76336 2.78199 2.73358 2.73937 2.71030 2.65196 2.70922 2.71009 2.74465 2.71803 2.69371 2.06807 2.66765 2.64108 2.06933 2.63823 2.07079 2.63773 2.07164 2.06876 2.62859 2.06360 2.64223 2.06542 2.69003 2.70222 2.06938 2.06570 2.06937 2.23980 2.07683 1.96604 2.12749 2.08663 2.06904 2.16734 2.05147 2.06438 2.06459 2.14467 2.07390 2.05668 2.12074 2.10334 2.08898 2.07769 2.11650 2.11513 2.13417 2.03364 2.10314 2.09355 2.08537 2.13311 2.02919 2.12087 2.10654 2.09485 2.08169 2.10359 2.07674 2.10282 2.11032 2.07075 2.10212 2.10243 2.07868 2.10178 2.12755 2.06678 2.08827 2.08164 2.09238 2.10915 2.08345 2.08545 2.11417 2.10334 2.09194 2.08789 2.08775 2.11910 2.07629 2.09436 2.10006 2.08874 2.44699 -0.76903 -0.73215 2.33501 2.99248 -0.17337 -0.11353 3.00381 -3.04081 0.10559 0.10727 -3.02952 -3.13629 0.02133 0.00459 -3.12098 3.06141 -0.00653 -0.08569 3.12956 0.02048 -3.12691 -3.11584 0.01996 3.12648 -0.03123 -0.02065 3.10483 -3.07945 0.01088 -0.01426 3.07607 -0.01395 3.13723 3.13357 0.00157 -0.00508 3.13781 3.13062 -0.00967 0.01859 -3.12806 -3.10009 0.03645 -3.13917 -0.03459 -0.02076 3.08381 0.02134 3.13695 -3.06923 0.04637 3.11748 -0.01908 -0.01935 3.12728 0.00620 3.14115 -3.11940 0.01555 -0.00701 -3.12227 3.12485 0.00959 -0.00959 3.13950 3.13068 -0.00342 -0.01152 3.12056 -3.11565 0.01642 -3.14010 -0.01481 -0.00359 3.12171 -3.12758 0.02330 0.03033 -3.10198 0.00919 -3.13985 -3.12578 0.00837 0.00016 -0.00026 0.00004 0.00008 -0.00003 -0.00003 0.00008 -0.00002 -0.00010 -0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00007 -0.00005 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00005 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00018 0.00008 0.00010 0.00003 -0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00006 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00003 -0.00008 0.00004 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00007 0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00003 0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00009 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00011 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00006 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 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0.00014 -0.00006 -0.00012 -0.00014 -0.00003 -0.00003 -0.00003 -0.00069 0.00027 0.00041 0.00017 -0.00021 0.00004 -0.00014 0.00010 0.00004 0.00000 0.00001 -0.00001 0.00017 -0.00010 -0.00002 -0.00004 -0.00005 0.00010 0.00010 -0.00013 0.00003 0.00002 -0.00015 0.00015 -0.00030 -0.00004 0.00034 0.00005 0.00001 -0.00005 0.00004 0.00003 -0.00007 0.00004 0.00009 -0.00013 0.00001 0.00007 -0.00007 -0.00015 0.00015 0.00000 -0.00045 0.00033 0.00012 -0.00015 -0.00006 0.00021 -0.00004 -0.00012 0.00016 0.00004 -0.00018 0.00014 0.00001 -0.00015 0.00013 0.00051 0.00140 0.00024 0.00114 -0.00048 -0.00029 -0.00023 -0.00004 -0.00067 -0.00103 -0.00070 -0.00105 -0.00019 -0.00043 0.00016 -0.00008 0.00051 -0.00037 0.00060 -0.00028 0.00012 0.00009 0.00004 0.00001 -0.00010 0.00002 -0.00001 0.00011 -0.00057 -0.00025 0.00036 0.00068 0.00014 -0.00007 0.00017 -0.00004 -0.00001 0.00001 -0.00004 -0.00002 -0.00094 -0.00056 -0.00112 -0.00075 0.00037 0.00042 0.00056 0.00061 -0.00009 0.00008 -0.00040 -0.00023 0.00077 0.00038 0.00042 0.00003 0.00002 0.00002 -0.00010 -0.00011 -0.00016 -0.00034 0.00005 -0.00013 0.00002 -0.00004 0.00000 -0.00006 -0.00003 0.00006 -0.00009 0.00000 -0.00011 0.00014 0.00029 0.00053 -0.00009 -0.00017 -0.00033 -0.00042 -0.00002 0.00003 -0.00002 0.00003 2.43120 2.49071 2.44740 2.44251 2.69708 2.59927 1.96637 2.76366 2.78193 2.73358 2.73941 2.71021 2.65197 2.70916 2.71001 2.74438 2.71791 2.69360 2.06809 2.66767 2.64108 2.06930 2.63818 2.07077 2.63772 2.07160 2.06873 2.62866 2.06364 2.64237 2.06536 2.68991 2.70209 2.06935 2.06567 2.06934 2.23911 2.07710 1.96645 2.12766 2.08642 2.06908 2.16720 2.05157 2.06441 2.06459 2.14469 2.07389 2.05686 2.12064 2.10332 2.08894 2.07764 2.11660 2.11524 2.13404 2.03368 2.10315 2.09340 2.08552 2.13281 2.02915 2.12122 2.10659 2.09485 2.08163 2.10364 2.07676 2.10275 2.11036 2.07084 2.10199 2.10244 2.07875 2.10171 2.12740 2.06693 2.08827 2.08119 2.09271 2.10927 2.08331 2.08539 2.11438 2.10330 2.09182 2.08805 2.08779 2.11892 2.07643 2.09438 2.09991 2.08887 2.44750 -0.76763 -0.73191 2.33615 2.99199 -0.17366 -0.11377 3.00377 -3.04148 0.10456 0.10658 -3.03057 -3.13648 0.02089 0.00475 -3.12106 3.06192 -0.00690 -0.08509 3.12928 0.02060 -3.12681 -3.11580 0.01997 3.12637 -0.03121 -0.02067 3.10494 -3.08002 0.01063 -0.01390 3.07676 -0.01381 3.13717 3.13374 0.00153 -0.00509 3.13782 3.13058 -0.00969 0.01765 -3.12862 -3.10121 0.03570 -3.13880 -0.03417 -0.02021 3.08442 0.02125 3.13703 -3.06964 0.04614 3.11825 -0.01870 -0.01893 3.12730 0.00622 3.14117 -3.11951 0.01544 -0.00716 -3.12260 3.12490 0.00946 -0.00957 3.13947 3.13068 -0.00347 -0.01155 3.12061 -3.11574 0.01642 -3.14021 -0.01467 -0.00330 3.12224 -3.12766 0.02313 0.03000 -3.10239 0.00917 -3.13982 -3.12580 0.00840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000037 0.003863 0.001219 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.935193e-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 1 2 3 4 5 5 5 6 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 6 6 7 7 9 11 24 13 20 9 10 14 12 15 16 13 18 17 25 19 21 26 17 27 23 28 29 22 30 20 31 22 23 32 33 34 1.2864 1.3183 1.2951 1.2925 1.4273 1.3754 1.0405 1.4623 1.4722 1.4465 1.4496 1.4342 1.4034 1.4337 1.4341 1.4524 1.4383 1.4255 1.0944 1.4117 1.3976 1.095 1.3961 1.0958 1.3958 1.0963 1.0947 1.391 1.092 1.3982 1.093 1.4235 1.43 1.0951 1.0931 1.0951 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 11 1 1 2 3 3 4 9 9 10 5 5 8 8 8 15 5 5 13 9 9 17 6 6 11 8 8 21 10 10 17 10 10 23 12 12 15 11 11 22 13 13 20 7 7 19 14 14 23 18 18 20 16 16 21 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 11 24 24 2 13 13 4 20 20 10 14 14 8 12 12 15 16 16 13 18 18 17 25 25 11 19 19 21 26 26 17 27 27 23 28 28 15 29 29 22 30 30 20 31 31 19 22 22 23 32 32 20 33 33 21 34 34 128.3309 118.9934 112.6457 121.8963 119.5553 118.5473 124.1792 117.5407 118.2801 118.2925 122.8808 118.826 117.8393 121.5095 120.5123 119.6898 119.0428 121.2665 121.1882 122.2791 116.5191 120.501 119.9516 119.4828 122.2182 116.2641 121.5171 120.6958 120.0259 119.2719 120.527 118.9882 120.4825 120.9123 118.6451 120.4425 120.4603 119.0994 120.4233 121.8996 118.4176 119.649 119.2692 119.8848 120.8454 119.373 119.4874 121.1331 120.5123 119.8592 119.6274 119.6195 121.4155 118.9627 119.9982 120.3246 119.6758 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 11 11 24 24 9 9 24 24 1 1 2 2 3 3 4 4 10 10 14 14 9 9 14 14 9 9 10 10 5 5 8 8 8 8 16 16 8 8 15 15 5 5 18 18 5 5 13 13 9 9 25 25 6 6 11 11 8 8 26 26 10 10 27 27 10 10 28 28 11 11 30 30 13 13 31 31 7 7 19 19 14 14 32 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 20 20 20 20 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 17 17 17 17 23 23 23 23 22 22 22 22 20 20 20 20 22 22 22 22 23 23 23 8 12 8 12 13 18 13 18 11 19 11 19 19 22 19 22 5 12 5 12 15 16 15 16 21 26 21 26 17 25 17 25 17 27 17 27 23 28 23 28 6 19 6 19 22 30 22 30 15 29 15 29 20 31 20 31 23 32 23 32 12 29 12 29 21 34 21 34 20 33 20 33 7 22 7 22 18 33 18 33 16 34 16 140.2023 -44.0624 -41.9491 133.7862 171.4562 -9.9334 -6.5048 172.1056 -174.2255 6.0496 6.1463 -173.5785 -179.6961 1.2219 0.2632 -178.8188 175.4058 -0.3739 -4.9096 179.3106 1.1734 -179.1586 -178.5243 1.1438 179.1338 -1.7892 -1.1832 177.8937 -176.4396 0.6236 -0.8171 176.2461 -0.7993 179.7502 179.5402 0.0898 -0.2913 179.7833 179.3714 -0.5541 1.065 -179.2244 -177.622 2.0886 -179.8612 -1.9821 -1.1897 176.6893 1.2228 179.7339 -175.8541 2.657 178.6183 -1.0934 -1.1086 179.1797 0.3551 179.9748 -178.7287 0.8909 -0.4015 -178.8928 179.0407 0.5494 -0.5493 179.8802 179.3748 -0.1957 -0.6598 178.7947 -178.5134 0.9411 -179.9147 -0.8483 -0.2059 178.8605 -179.1969 1.3352 1.7377 -177.7302 0.5267 -179.8999 -179.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1888999999998 AuxInfo=1/0/N:23,21,17,16,15,14,12,22,18,19,10,20,8,9,11,13,5,7,6,3,4,1,2/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:34O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s5s8;s8;s5;s9;s6s11;s8;s10;s10;s12s15;s11;s13;s7s19;s14;s18s20;s16s21;s5;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157853 0.000000 6.157639 7.026077 0.000000 4.775101 6.206638 2.164403 0.000000 4.149084 2.598448 6.304439 6.333485 0.000000 1.216782 1.233679 5.987681 5.008911 2.936667 0.000000 4.984808 6.022332 1.221085 1.220043 5.661260 4.918067 0.000000 6.411579 4.601931 7.966002 8.390865 2.482412 5.211482 7.561421 0.000000 5.596413 3.929487 7.017496 7.407249 1.448748 4.382760 6.579373 1.439623 0.000000 7.801567 5.961025 8.905268 9.553769 3.766819 6.593257 8.638058 1.420553 2.447028 0.000000 3.622705 2.820141 4.967521 4.991432 1.365479 2.542245 4.296068 3.546776 2.488355 4.785614 0.000000 6.389080 4.866995 7.134663 7.745351 2.445824 5.215912 6.837416 2.461508 1.378770 2.824258 3.168434 0.000000 2.298476 2.306355 4.728328 4.146235 2.442000 1.453369 3.773744 4.776371 3.801578 6.099156 1.438943 4.500444 0.000000 6.158345 4.377373 8.263620 8.471941 2.917676 5.044670 7.757474 1.430490 2.525520 2.457689 3.875472 3.782561 4.829840 0.000000 8.390913 6.622567 8.982748 9.808428 4.248533 7.176261 8.824163 2.467856 2.800678 1.431550 5.165642 2.425933 6.554327 3.769312 0.000000 8.778382 6.898073 9.988971 10.639119 4.941595 7.600059 9.737056 2.459905 3.760596 1.431796 5.957543 4.256048 7.200494 2.814069 2.492069 0.000000 7.787991 6.172304 8.177001 8.998565 3.750057 6.601891 8.018730 2.838870 2.421665 2.436509 4.519709 1.422228 5.891856 4.268863 1.371986 3.745184 0.000000 4.763414 4.250160 4.096381 4.720684 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3.942540 6.040299 5.913860 6.713105 2.162501 5.376037 3.434103 6.198090 6.879212 7.978144 8.583812 1.095069 8.092521 2.189104 4.571584 6.844639 2.478280 5.988326 4.345485 7.275523 6.717026 8.615172 0.000000 6.068107 6.161924 2.426386 3.980642 4.632209 5.376136 2.697267 6.290227 5.105831 7.150701 3.470156 4.931753 3.916847 6.930418 6.989844 8.414701 5.973299 2.171377 3.434275 2.174462 8.202586 1.093122 8.879119 5.467205 4.337622 6.605973 7.874338 9.154615 6.196567 2.501069 4.337318 8.824651 0.000000 9.503369 7.300922 12.029991 12.298493 6.219109 8.364887 11.526263 3.950755 5.396630 3.456171 7.442050 6.201631 8.427185 3.440596 4.662494 2.165867 5.894211 8.024524 9.713602 10.113219 2.189624 9.341362 1.095063 6.116395 7.278501 4.336579 4.815593 2.504171 6.821026 7.548373 10.497020 2.513480 9.911162 0.000000 0.5082164 0.1308054 0.1120072 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= 242 242 242 242 242 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 67677 LenC2= 10769 LenP2D= 34656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.14D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 242 242 242 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1079.40081413574 -1079.09179854995 0.309015585781 -1077.85218197171 1.239616578243 -1079.73694781277 -1.884765841054 -1079.79346487314 -0.056517060379 -1079.77664669424 0.016818178900 -1079.92065696255 -0.144010268309 -1079.93548700554 -0.014830042990 -1079.93557874111 -0.000091735572 -1079.93771245749 -0.002133716375 -1079.93781330877 -0.000100851276 -1079.93781582000 -0.000002511239 -1079.93778042521 0.000035394797 -1079.93778505303 -0.000004627821 -1079.93777994350 0.000005109526 -1079.93778627187 -0.000006328365 -1079.93778682180 -0.000000549929 -1079.93778685790 -0.000000036101 -1079.93778685970 -0.000000001805 -1079.93778685981 -0.000000000103 -1079.93778685988 -0.000000000077 -1079.93778685991 -0.000000000031 -1079.93778686 22 1.076402253517e+03 -6.068841638002e+03 2.138156825503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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. -3.15761822e+00 -1.09770513e+00 -1.92153484e-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 8 8 8 8 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 0.080105118 0.057671125 -0.001657991 -0.087722425 0.029375034 -0.028274782 0.008387011 -0.092454165 0.033549880 0.071997629 0.067427540 -0.005859130 -0.024767929 0.002019192 -0.005353270 0.006112056 -0.067272534 0.023029465 -0.063632629 0.022017805 -0.022659697 0.012058765 0.005991812 -0.002446604 0.009217691 0.016020230 0.007260405 -0.014055109 -0.010196464 -0.001153954 -0.001593024 0.006635260 -0.003257757 -0.000896457 -0.010917683 -0.007037614 0.008386336 -0.021036643 0.008413141 0.016224938 -0.000742592 -0.008690837 -0.014519361 0.002829658 0.009378645 0.000282957 -0.012835761 -0.009961916 0.012277855 -0.008052982 -0.011064528 -0.016082410 0.005175258 -0.005233472 0.010184542 0.014888424 -0.002296639 -0.017894662 -0.005095314 -0.002874757 -0.012510211 0.005605075 0.010298511 0.020906823 -0.008319479 0.008298349 -0.004286786 0.012560363 0.011522878 0.012496718 -0.009469197 0.007024566 0.002771141 0.002059681 -0.000929656 0.002842492 0.001601974 0.000275564 -0.002862276 -0.002139617 -0.000384588 -0.003339140 -0.002581159 -0.000235131 -0.000902833 -0.002436142 -0.001615024 0.000021936 0.001067806 -0.000703396 -0.006081106 -0.005263168 0.000420274 0.000926198 0.002725469 0.001736563 -0.000838191 0.003241061 -0.001062799 -0.003215656 -0.000099865 0.001545301 0.092454165 0.023216557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.96956690108 -1079.96961170950 -0.000044808420 -1079.96960481246 0.000006897038 -1079.96961191336 -0.000007100896 -1079.96961218107 -0.000000267715 -1079.96961221530 -0.000000034222 -1079.96961222720 -0.000000011907 -1079.96961222960 -0.000000002399 -1079.96961222976 -0.000000000155 -1079.96961222977 -0.000000000015 -1079.96961222980 -0.000000000025 -1079.96961223 11 1.075039949733e+03 -6.014792682723e+03 2.111996759975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V -18.816656 -18.815665 -18.802458 -18.802257 -14.227444 -14.214619 -14.071603 -10.018627 -10.001702 -9.988295 -9.983115 -9.964040 -9.960384 -9.953511 -9.947873 -9.944270 -9.938602 -9.935305 -9.932695 -9.931371 -9.930804 -9.930319 -9.929941 -1.122455 -1.111378 -0.967644 -0.956113 -0.920995 -0.843094 -0.818266 -0.781805 -0.770979 -0.750161 -0.725102 -0.700620 -0.683772 -0.676295 -0.653385 -0.607327 -0.590848 -0.584183 -0.566329 -0.559185 -0.520111 -0.515603 -0.499810 -0.488960 -0.485454 -0.483386 -0.478125 -0.472247 -0.468342 -0.453650 -0.445812 -0.434586 -0.426900 -0.422013 -0.411425 -0.406729 -0.401941 -0.391722 -0.380671 -0.375503 -0.366896 -0.357927 -0.338843 -0.324541 -0.322437 -0.314664 -0.287501 -0.285693 -0.281861 -0.275589 -0.269331 -0.260960 -0.257258 -0.249814 -0.242670 -0.241364 -0.211174 -0.154693 -0.141004 -0.098276 -0.073944 -0.068222 -0.052834 -0.029360 0.020158 0.029583 0.056594 0.064625 0.065759 0.082972 0.089667 0.101145 0.103096 0.106885 0.113629 0.120909 0.126399 0.130011 0.131042 0.138345 0.141877 0.144422 0.155456 0.163747 0.179029 0.182627 0.189818 0.197353 0.200537 0.210004 0.211275 0.227722 0.231265 0.237925 0.242452 0.248095 0.252290 0.266960 0.271323 0.281436 0.283130 0.288021 0.298102 0.304557 0.308238 0.311992 0.317026 0.325220 0.329189 0.334856 0.337102 0.342798 0.343650 0.351030 0.354122 0.361017 0.362408 0.366755 0.370246 0.373921 0.377028 0.379394 0.388106 0.390345 0.400010 0.405968 0.419856 0.426805 0.430200 0.439724 0.444570 0.452802 0.467787 0.481712 0.487701 0.496719 0.503318 0.520513 0.529367 0.537338 0.544528 0.551406 0.554290 0.562483 0.567569 0.572660 0.586279 0.594694 0.600661 0.607167 0.612528 0.614968 0.633937 0.661751 0.665303 0.672466 0.678059 0.685915 0.689296 0.694048 0.710351 0.737249 0.743410 0.758681 0.786477 0.795015 0.807725 0.840498 0.865648 0.872606 0.880835 0.887942 0.917578 0.921257 0.930173 0.939348 0.941533 0.962890 0.979783 0.982988 0.995480 1.007567 1.034703 1.061585 1.077505 1.099419 1.119922 1.138558 1.154678 1.177460 1.195973 1.222754 1.227609 1.250504 1.295954 1.318766 1.341269 1.383331 1.422134 1.427629 1.453013 1.507348 1.551233 1.579940 1.720466 1.765820 22.215661 22.276136 22.449325 22.520027 22.538599 22.541267 22.549668 22.586392 22.614394 22.634300 22.659576 22.669205 22.694917 22.728220 22.737526 22.766704 31.325067 31.350421 31.513044 41.440271 41.446955 41.533212 41.561822 29.116901 29.116655 29.116841 29.116875 22.047036 22.046809 22.043833 15.956303 15.953633 15.953843 15.955445 15.952724 15.954048 15.953864 15.953097 15.953547 15.954186 15.955389 15.954338 15.954147 15.955711 15.954361 15.955698 2.474935 2.489175 2.752086 2.812894 1.919274 1.637266 1.547250 1.862108 1.602924 1.743086 1.714770 1.641891 1.704614 2.054930 1.854382 1.597880 1.525419 1.555140 1.641481 1.935893 1.691420 1.554787 2.309578 1.449382 1.658144 1.652401 1.880078 1.707461 1.507106 1.813893 2.231597 1.269249 1.479137 1.850774 1.502208 1.393563 1.408106 1.310396 1.290103 1.055137 1.412660 1.391571 1.311492 1.437585 1.431778 1.131419 1.704359 1.399138 2.047490 2.237413 2.414080 2.404344 2.536430 1.185913 1.546806 2.490085 1.480213 2.451719 2.394905 1.474858 1.665287 1.477846 1.953541 1.586146 1.616609 2.918531 1.881464 2.739445 2.471077 1.379054 1.415578 1.559386 1.439722 1.736593 1.250059 1.277755 2.132469 1.757706 1.566167 2.354104 1.735138 2.021151 1.653699 1.861448 1.916809 1.768262 1.788483 1.920961 1.498007 1.256958 1.706153 1.560943 1.476734 1.220497 1.747757 1.846928 1.611112 1.895079 1.280348 1.390772 1.690172 1.729008 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5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13276 0.85881 0.99262 0.93363 1.07484 1.15690 1.05385 0.28288 0.33486 0.36452 1.13272 0.85890 0.98200 0.94453 0.89776 1.30414 1.09596 0.18948 0.44326 0.41484 1.13276 0.85882 0.99112 0.92910 1.35019 0.89692 1.03818 0.44402 0.20439 0.36708 1.13277 0.85882 0.99168 0.92993 1.13467 1.09005 1.06026 0.32699 0.30550 0.37526 1.15910 0.83108 0.81830 0.77473 0.95768 1.04180 1.12510 0.09351 0.22701 0.44903 1.15964 0.83049 0.89024 0.65408 0.93777 0.99543 0.97817 0.05186 0.17034 0.30844 1.15965 0.83048 0.89306 0.64493 0.99701 0.94759 0.96801 0.16828 0.07080 0.30417 1.17432 0.81376 0.74961 0.50209 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-0.09233 -0.26906 0.20664 1.17442 0.81411 0.75603 0.53708 0.90523 0.88615 0.81027 -0.01766 0.17187 0.20875 1.17440 0.81399 0.75758 0.58061 0.91647 0.94971 0.74098 0.11771 0.14743 0.20240 1.17442 0.81414 0.75576 0.53324 0.92649 0.87135 0.80647 0.11777 0.05720 0.17933 0.46301 0.17667 0.51473 0.21269 0.51522 0.24065 0.51464 0.23889 0.51505 0.24153 0.51482 0.24807 0.51162 0.19951 0.49617 0.16759 0.51495 0.24763 0.50508 0.20151 0.51508 0.24867 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 O O O O 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 -0.185679 -0.263583 -0.212586 -0.205920 -0.477336 0.023531 0.016024 0.164444 0.279057 0.423993 0.339905 -0.399531 0.224341 -0.371683 -0.448572 -0.417404 -0.235773 -0.308913 -0.502850 0.446007 -0.246249 -0.401291 -0.236162 0.360322 0.272579 0.244131 0.246476 0.243419 0.237105 0.288873 0.336239 0.237421 0.293409 0.236255 0.00000 -3.24300908e+00 -1.26090215e+00 -2.15446416e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2429 -3.2049 -0.0548 8.8442 -153.4866 -139.2593 -130.8868 3.6686 -6.6223 11.0861 -12.2757 1.9516 10.3241 3.6686 -6.6223 11.0861 -374.3985 -65.6116 -12.7231 -58.2444 22.6452 -13.0746 5.3664 1.9115 1.5054 -10.5112 -10215.2392 -2273.1383 -604.7117 260.6811 -402.6551 -101.3484 46.4436 -44.8552 -50.2436 -1979.4279 -1652.9583 -417.3163 150.7194 -4.1247 -39.2548 0 -1079.9696122 4.237E-9 6.142E-5 -9.1267031,1.4509919,7.6757112,2.7275092,-4.9234872,8.2422069 C01 [X(C16H11N3O4)] -3.2430091 -1.2609021 -0.0215446 @ 0.000134460 0.000084381 -0.000022860 0.000243907 -0.000108938 -0.000013601 0.000034761 -0.000030745 0.000034158 0.000072943 0.000044920 0.000016002 0.000012218 0.000022050 -0.000006676 -0.000402231 -0.000020436 -0.000011770 -0.000199199 -0.000001904 -0.000075583 0.000019126 0.000012949 0.000027769 0.000008361 -0.000012335 0.000000313 -0.000047030 -0.000020468 -0.000012043 0.000040241 -0.000035542 -0.000004804 -0.000027495 -0.000021802 -0.000002551 -0.000011613 -0.000078962 0.000008392 0.000004725 -0.000016201 -0.000014262 0.000013615 0.000019130 0.000013554 0.000023161 -0.000003702 -0.000008455 0.000024819 0.000017811 0.000014079 -0.000058383 0.000020567 -0.000014944 0.000045345 0.000114019 -0.000004623 0.000057652 -0.000082251 0.000040285 -0.000040745 -0.000009333 -0.000002831 0.000031347 0.000028072 0.000004293 0.000032407 0.000031454 0.000007191 -0.000027708 0.000083731 0.000030843 0.000032681 0.000000822 0.000027866 0.000001395 -0.000001875 -0.000015433 0.000005751 -0.000002449 0.000003573 -0.000002553 0.000016717 0.000011613 -0.000011209 -0.000001925 0.000014189 -0.000013926 -0.000020711 -0.000014197 0.000002869 -0.000019879 -0.000005663 0.000017790 0.000003950 -0.000011639 -0.000014490 -0.000002905 0.000001052 -0.000002988 -0.000008209 -0.000013233 298.1888999999998 AuxInfo=1/0/N:23,21,17,16,15,14,12,22,18,19,10,20,8,9,11,13,5,7,6,3,4,1,2/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:34O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s5s8;s8;s5;s9;s6s11;s8;s10;s10;s12s15;s11;s13;s7s19;s14;s18s20;s16s21;s5;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000235583 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1888999999998 0 1 AuxInfo=1/0/N:23,21,17,16,15,14,12,22,18,19,10,20,8,9,11,13,5,7,6,3,4,1,2/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:34O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s5s8;s8;s5;s9;s6s11;s8;s10;s10;s12s15;s11;s13;s7s19;s14;s18s20;s16s21;s5;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21431.inp" -scrdir="/scratch/" chk=000235583-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 000235583 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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| 0.000405 0.000069 0.040769 0.014294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.655351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1747.7863616987 252 596 252 80 80 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 34 34 34 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 0 298.1888999999998 AuxInfo=1/0/N:23,21,17,16,15,14,12,22,18,19,10,20,8,9,11,13,5,7,6,3,4,1,2/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:34O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s5s8;s8;s5;s9;s6s11;s8;s10;s10;s12s15;s11;s13;s7s19;s14;s18s20;s16s21;s5;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277040 0.000000 6.268705 7.173508 0.000000 4.792127 6.310145 2.286583 0.000000 4.225507 2.607201 6.401535 6.419429 0.000000 1.286428 1.318283 6.059052 5.026777 2.945003 0.000000 5.017613 6.102543 1.295097 1.292469 5.702153 4.917397 0.000000 6.435091 4.391711 8.408006 8.730473 2.461288 5.165279 7.896985 0.000000 5.633431 3.863974 7.192018 7.551175 1.427276 4.355740 6.687963 1.446547 0.000000 7.839791 5.781382 9.413037 9.949999 3.778173 6.569254 9.031003 1.449611 2.486291 0.000000 3.707024 2.870361 5.052344 5.073844 1.375431 2.551956 4.326785 3.695676 2.522695 4.950250 0.000000 6.457332 4.930010 7.129120 7.780452 2.469857 5.233987 6.805885 2.474527 1.403356 2.846950 3.134195 0.000000 2.376773 2.391377 4.792257 4.182710 2.463798 1.462308 3.771040 4.880162 3.824316 6.224737 1.452405 4.491253 0.000000 6.176817 4.045694 8.863617 8.929738 2.894210 4.985256 8.228780 1.434231 2.530253 2.482589 4.088365 3.801946 4.989406 0.000000 8.439583 6.539577 9.327545 10.093527 4.270912 7.170682 9.084914 2.493085 2.845589 1.433657 5.267093 2.449218 6.636103 3.793183 0.000000 8.794336 6.631231 10.666484 11.154470 4.945019 7.553605 10.266298 2.485263 3.795410 1.434116 6.161841 4.280965 7.356941 2.837450 2.499260 0.000000 7.843107 6.187411 8.272458 9.108931 3.771654 6.608611 8.075627 2.861407 2.456005 2.457185 4.530775 1.425452 5.908395 4.294926 1.396090 3.772607 0.000000 4.834223 4.297977 4.163643 4.807012 2.464461 3.824881 3.774128 4.265285 3.037016 5.285183 1.438318 3.168407 2.458398 4.891981 5.331406 6.562684 4.430566 0.000000 2.728383 3.638542 3.633413 2.771497 3.753619 2.440914 2.478211 6.142767 5.015615 7.441383 2.499175 5.483276 1.411661 6.291847 7.739515 8.610978 6.889280 2.834156 0.000000 4.126359 4.809055 2.368058 2.375019 4.230030 3.731723 1.472168 6.449681 5.243406 7.614089 2.854673 5.454278 2.424420 6.792566 7.729793 8.847163 6.773297 2.432789 1.398210 0.000000 7.347322 5.187972 10.162110 10.238055 4.290432 6.219858 9.548447 2.461056 3.800272 2.847540 5.474948 4.935237 6.332837 1.397599 4.281071 2.447235 5.127151 6.226548 7.624799 8.131390 0.000000 5.010614 5.083675 2.773289 3.661748 3.734862 4.284834 2.501342 5.644365 4.425275 6.654346 2.473471 4.450947 2.824467 6.190394 6.637593 7.920507 5.659624 1.390988 2.457535 1.423501 7.511472 0.000000 8.587571 6.390216 11.004526 11.287312 5.151403 7.411763 10.499352 2.855778 4.301594 2.462059 6.381545 5.132456 7.407407 2.455083 3.775362 1.395824 4.919223 6.961951 8.694843 9.076016 1.429955 8.294039 0.000000 3.715450 1.737783 7.016268 6.715734 1.040484 2.462758 6.171957 2.744080 2.135267 4.130688 2.019026 3.296841 2.546901 2.753110 4.831404 5.118828 4.505510 3.344694 3.952849 4.722297 4.080194 4.489857 5.103880 0.000000 6.201895 5.008652 6.419201 7.109405 2.709069 5.070429 6.130182 3.466325 2.168092 3.939832 2.943448 1.094377 4.184807 4.693275 3.432362 5.373555 2.182912 2.786217 4.992375 4.857525 5.914286 3.887413 6.202259 3.578422 0.000000 5.245631 3.188251 8.330625 8.182548 2.568382 4.109391 7.590047 2.197250 2.780527 3.479451 3.597223 4.174859 4.249751 1.095042 4.684148 3.932121 4.953514 4.577757 5.540793 6.178415 2.156159 5.771669 3.442903 2.196088 4.888642 0.000000 9.525716 7.601510 10.245467 11.113763 5.366404 8.259663 10.072784 3.480771 3.941391 2.186073 6.348576 3.446061 7.725911 4.665831 1.095816 2.722211 2.168408 6.337549 8.810047 8.747862 4.911616 7.605338 4.112962 5.906120 4.340144 5.632057 0.000000 9.837391 7.677760 11.469959 12.078687 5.911432 8.590111 11.142729 3.473312 4.666497 2.183079 7.102229 4.907728 8.347719 3.933688 2.716558 1.096265 4.107022 7.395939 9.578599 9.742232 3.446209 8.739871 2.168119 6.139603 5.981002 5.028324 2.478248 0.000000 8.559888 7.049976 8.466880 9.465927 4.645470 7.368398 8.390780 3.955977 3.438013 3.452916 5.230202 2.179038 6.579986 5.389640 2.166889 4.662823 1.094743 4.939573 7.436008 7.186568 6.197339 6.023690 5.896112 5.421960 2.496862 6.031038 2.506347 4.813491 0.000000 5.814474 4.978469 4.815539 5.771964 2.700386 4.718936 4.651074 3.864461 2.722083 4.653421 2.180866 2.592480 3.449248 4.700334 4.545867 5.944358 3.650458 1.092009 3.925667 3.423731 5.954133 2.151781 6.494879 3.712122 2.365187 4.623219 5.488159 6.684677 4.119862 0.000000 2.366288 3.939244 3.986664 2.453606 4.634414 2.628698 2.702743 7.040080 5.966547 8.381691 3.485879 6.488180 2.173686 7.064706 8.737431 9.509238 7.905990 3.927122 1.092974 2.171790 8.359827 3.451430 9.505073 4.651202 5.987741 6.224224 9.816630 10.503834 8.457182 5.018555 0.000000 7.456435 5.372237 10.645647 10.560561 4.938928 6.436565 9.965539 3.452645 4.689028 3.942540 6.040299 5.913860 6.713105 2.162502 5.376037 3.434103 6.198090 6.879212 7.978144 8.583813 1.095070 8.092521 2.189105 4.571585 6.844639 2.478279 5.988327 4.345485 7.275523 6.717026 8.615172 0.000000 6.068107 6.161924 2.426385 3.980641 4.632208 5.376135 2.697267 6.290227 5.105831 7.150702 3.470156 4.931754 3.916846 6.930418 6.989844 8.414701 5.973299 2.171377 3.434275 2.174462 8.202586 1.093122 8.879120 5.467205 4.337622 6.605974 7.874338 9.154616 6.196568 2.501070 4.337318 8.824652 0.000000 9.503370 7.300923 12.029991 12.298493 6.219109 8.364887 11.526263 3.950755 5.396631 3.456171 7.442050 6.201632 8.427185 3.440596 4.662494 2.165867 5.894211 8.024524 9.713602 10.113219 2.189624 9.341362 1.095064 6.116395 7.278502 4.336578 4.815594 2.504172 6.821026 7.548374 10.497020 2.513480 9.911163 0.000000 C16H11N3O4 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 0 298.1888999999998 AuxInfo=1/0/N:23,21,17,16,15,14,12,22,18,19,10,20,8,9,11,13,5,7,6,3,4,1,2/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:34O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s5s8;s8;s5;s9;s6s11;s8;s10;s10;s12s15;s11;s13;s7s19;s14;s18s20;s16s21;s5;s12;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5082165 0.1308054 0.1120072 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= 12880 NPrTT= 67677 LenC2= 10769 LenP2D= 34656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.14D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 242 242 242 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1079.38840911380 -1078.97847751146 0.409931602347 -1077.77779981121 1.200677700250 -1079.59670076943 -1.818900958220 -1079.81037412604 -0.213673356611 -1079.63887479248 0.171499333556 -1079.88820162697 -0.249326834489 -1079.96349425456 -0.075292627589 -1079.96548424887 -0.001989994312 -1079.96893110794 -0.003446859072 -1079.96935839092 -0.000427282973 -1079.96960312378 -0.000244732865 -1079.96964237685 -0.000039253072 -1079.96964882857 -0.000006451712 -1079.96966881009 -0.000019981521 -1079.96967526880 -0.000006458713 -1079.96966020740 0.000015061401 -1079.96967554045 -0.000015333051 -1079.96967661788 -0.000001077429 -1079.96967663538 -0.000000017502 -1079.96967663907 -0.000000003685 -1079.96967663914 -0.000000000074 -1079.96967663919 -0.000000000050 -1079.96967663919 0.000000000000 -1079.96967664 24 1.075039502437e+03 -6.014791792850e+03 2.111996252075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212566 IEndB= 212566 NGot= 402653184 MDV= 402521015 LenX= 402521015 LenY= 402457070 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652588 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 2.09D+03 3.30D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.20D+03 8.55D+00. 102 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 2.80D+00 1.70D-01. 102 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 3.21D-03 5.86D-03. 90 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 8.94D-07 6.33D-05. 27 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 8.99D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.65D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 528 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.507 1.806 247.144 -5.226 13.849 117.188 939.246 40.141 676.131 -7.331 18.966 224.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4296.500S 2017-12-17T08:38:13.000+01:00 -18.81666 -18.81567 -18.80246 -18.80226 -14.22745 -14.21462 -14.07160 -10.01863 -10.00170 -9.98830 -9.98312 -9.96405 -9.96039 -9.95352 -9.94788 -9.94428 -9.93861 -9.93532 -9.93271 -9.93138 -9.93082 -9.93033 -9.92995 -1.12246 -1.11138 -0.96764 -0.95611 -0.92100 -0.84310 -0.81828 -0.78181 -0.77099 -0.75016 -0.72510 -0.70062 -0.68378 -0.67630 -0.65339 -0.60733 -0.59085 -0.58419 -0.56633 -0.55919 -0.52012 -0.51561 -0.49981 -0.48897 -0.48546 -0.48339 -0.47813 -0.47225 -0.46835 -0.45365 -0.44581 -0.43459 -0.42690 -0.42202 -0.41143 -0.40673 -0.40194 -0.39172 -0.38067 -0.37551 -0.36690 -0.35793 -0.33885 -0.32455 -0.32244 -0.31467 -0.28750 -0.28569 -0.28186 -0.27559 -0.26933 -0.26096 -0.25726 -0.24981 -0.24267 -0.24137 -0.21117 -0.15469 -0.14100 -0.09828 -0.07395 -0.06823 -0.05284 -0.02936 0.02015 0.02958 0.05658 0.06462 0.06576 0.08295 0.08964 0.10114 0.10309 0.10688 0.11362 0.12090 0.12640 0.13001 0.13104 0.13834 0.14187 0.14442 0.15545 0.16374 0.17902 0.18262 0.18981 0.19732 0.20052 0.20999 0.21123 0.22770 0.23125 0.23792 0.24243 0.24806 0.25224 0.26695 0.27131 0.28139 0.28312 0.28801 0.29809 0.30455 0.30823 0.31195 0.31700 0.32518 0.32917 0.33484 0.33708 0.34279 0.34361 0.35102 0.35410 0.36101 0.36239 0.36670 0.37025 0.37391 0.37702 0.37935 0.38805 0.39033 0.40001 0.40597 0.41985 0.42679 0.43021 0.43972 0.44457 0.45281 0.46779 0.48171 0.48769 0.49670 0.50333 0.52051 0.52936 0.53734 0.54452 0.55140 0.55428 0.56247 0.56757 0.57266 0.58627 0.59469 0.60066 0.60715 0.61252 0.61497 0.63392 0.66174 0.66530 0.67247 0.67806 0.68592 0.68930 0.69404 0.71036 0.73724 0.74340 0.75871 0.78650 0.79501 0.80772 0.84050 0.86564 0.87261 0.88084 0.88793 0.91757 0.92126 0.93015 0.93933 0.94152 0.96287 0.97979 0.98298 0.99546 1.00756 1.03467 1.06156 1.07754 1.09939 1.11991 1.13854 1.15466 1.17743 1.19598 1.22275 1.22760 1.25050 1.29596 1.31877 1.34126 1.38335 1.42212 1.42764 1.45300 1.50736 1.55123 1.57993 1.72047 1.76583 22.21566 22.27613 22.44931 22.52003 22.53859 22.54126 22.54966 22.58638 22.61439 22.63429 22.65957 22.66920 22.69491 22.72822 22.73752 22.76670 31.32507 31.35042 31.51305 41.44027 41.44695 41.53321 41.56182 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 O O O O 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 -0.185673 -0.263570 -0.212584 -0.205920 -0.477254 0.023524 0.016026 0.164368 0.278952 0.423879 0.339972 -0.399469 0.224306 -0.371665 -0.448530 -0.417368 -0.235736 -0.308923 -0.502877 0.446023 -0.246202 -0.401340 -0.236167 0.360300 0.272571 0.244136 0.246467 0.243406 0.237103 0.288882 0.336257 0.237414 0.293427 0.236266 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 O O O O N N N C C C C C C C C C C C C C C C C -0.185673 -0.263570 -0.212584 -0.205920 -0.116954 0.023524 0.016026 0.164368 0.278952 0.423879 0.339972 -0.126897 0.224306 -0.127529 -0.202062 -0.173962 0.001367 -0.020041 -0.166620 0.446023 -0.008788 -0.107913 0.000098 0.00000 -3.26580817e+00 -1.19753260e+00 8.79408461e-02 4.29506518e+02 1.80613309e+00 2.47143674e+02 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