Gaussian 09 GINC-KIMIK2105 CBGUSER 000005838 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:16,10,11,12,9,13,8,7,14,15,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCC3CCCCCC3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s9;s11;s7s12;s1s4s6;s2s5s6;s10;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22802.inp" -scrdir="/scratch/" chk=000005838.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005838 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 16 16 16 14 15 17 14 17 32 15 17 33 7 10 14 15 8 13 9 18 19 11 20 21 16 22 23 12 24 25 13 26 27 28 29 30 31 1.2328 1.2327 1.2323 1.3838 1.3867 1.0163 1.3838 1.3867 1.0162 1.5031 1.5347 1.5192 1.5201 1.5086 1.3444 1.5311 1.0949 1.0971 1.5241 1.0975 1.0959 1.5131 1.0982 1.0982 1.5289 1.0976 1.0957 1.5003 1.0961 1.0966 1.0831 1.0944 1.0943 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 17 15 15 17 7 7 7 10 10 14 6 6 8 7 7 7 9 9 18 8 8 8 11 11 20 6 6 6 16 16 22 9 9 9 12 12 24 11 11 11 13 13 26 7 7 12 1 1 4 2 2 5 10 10 10 29 29 30 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 32 32 17 33 33 10 14 15 14 15 15 8 13 13 9 18 19 18 19 19 11 20 21 20 21 21 16 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 12 28 28 4 6 6 5 6 6 29 30 31 30 31 31 4 5 5 127.6038 116.2072 116.1881 127.5902 116.2149 116.1944 110.8853 105.5426 105.9207 108.5899 108.2766 117.5449 116.1489 121.9392 121.9118 113.5948 111.4962 108.9711 107.3037 108.2511 106.969 111.2293 109.5252 109.6875 109.3407 110.094 106.862 111.0566 111.8745 111.9393 107.4553 106.3438 107.8945 111.0427 109.3336 110.1921 109.5808 109.7129 106.8853 113.254 108.8925 109.7246 109.4344 108.3376 107.0094 123.6622 123.5297 112.8074 121.7909 122.282 115.9224 121.8037 122.2755 115.9154 112.2297 112.4078 109.6333 108.3354 107.0202 106.9384 122.3181 122.3041 115.3775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 17 17 32 32 14 14 32 32 17 17 33 33 15 15 33 33 10 10 14 14 15 15 7 7 7 14 14 14 15 15 15 7 7 10 10 15 15 7 7 10 10 14 14 6 6 6 13 13 13 6 6 8 8 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 11 11 26 26 27 27 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 17 17 17 17 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 13 8 13 8 13 16 22 23 16 22 23 16 22 23 1 4 1 4 1 4 2 5 2 5 2 5 9 18 19 9 18 19 12 28 12 28 11 20 21 11 20 21 11 20 21 12 24 25 12 24 25 12 24 25 29 30 31 29 30 31 29 30 31 13 26 27 13 26 27 13 26 27 7 28 7 28 7 28 -179.5871 1.1895 0.0401 -179.1833 179.9888 0.1775 0.3616 -179.4498 179.802 -1.0226 0.0572 179.2326 179.9187 -0.2699 -0.3365 179.4749 -177.3186 2.5907 -59.913 119.9963 65.4304 -114.6602 -178.6534 61.285 -59.958 65.8205 -54.2411 -175.4842 -62.8545 177.0839 55.8408 -63.8251 115.3942 55.1182 -125.6625 178.3886 -2.3922 63.9064 -115.2647 -55.0812 125.7476 -178.5102 2.3186 -166.4733 -45.0837 72.7608 13.6173 135.0069 -107.1486 -178.3141 1.3461 1.59 -178.7497 -43.2492 77.7301 -165.285 -166.9528 -45.9736 71.0113 77.9208 -161.1 -44.1151 58.4243 -62.608 -179.8022 -62.6632 176.3045 59.1104 -179.776 59.1917 -58.0025 -60.5074 61.9119 -179.2926 62.1466 -175.4341 -56.6386 177.4792 -60.1015 58.694 -43.0625 -165.0564 78.1255 77.8243 -44.1696 -160.9877 -165.1154 72.8906 -43.9274 13.573 -166.1198 135.2637 -44.4291 -108.3934 71.9138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8455 LenP2D= 28452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.80D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00381 0.00573 0.00598 0.00604 0.00718 0.00981 0.01148 0.01273 0.01574 0.01692 0.01845 0.01888 0.01890 0.02827 0.02998 0.03112 0.03286 0.03656 0.04144 0.04386 0.04910 0.04975 0.05318 0.05396 0.05496 0.05724 0.05777 0.05791 0.06036 0.07307 0.07964 0.07978 0.08145 0.09328 0.09421 0.09600 0.10087 0.11822 0.12174 0.12330 0.14821 0.15481 0.15990 0.16005 0.16014 0.16105 0.17014 0.18313 0.18620 0.19166 0.22035 0.23133 0.23230 0.23474 0.24931 0.24998 0.24999 0.27555 0.28368 0.28499 0.28803 0.29382 0.30030 0.30387 0.30949 0.31697 0.33575 0.33883 0.33937 0.33969 0.34005 0.34032 0.34088 0.34117 0.34156 0.34179 0.34196 0.34321 0.34465 0.34493 0.36481 0.38240 0.44747 0.44941 0.45009 0.46506 0.48026 0.51710 0.55255 0.87406 0.89933 0.91493 RFO step: Lambda=-2.73858127D-06. 1 2 3 0.00175618 0.00000191 0.00000000 0.00000493 0.00000468 0.00000468 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.37422 2.37367 2.37283 2.66199 2.65541 1.93817 2.66330 2.65578 1.93813 2.94286 2.95580 2.92130 2.92353 2.88832 2.56817 2.92136 2.09525 2.09924 2.91811 2.09410 2.09003 2.91629 2.08589 2.08564 2.92059 2.09380 2.08978 2.86890 2.09429 2.09971 2.07077 2.08863 2.08947 2.08686 2.22867 2.03758 2.01652 2.22750 2.03782 2.01692 1.98401 1.86222 1.86660 1.87936 1.87619 1.99881 2.02549 2.13295 2.12474 1.96153 1.92745 1.90781 1.90586 1.90720 1.85061 1.92946 1.90921 1.91572 1.90619 1.93242 1.86976 1.98670 1.87529 1.87592 1.91633 1.90875 1.89867 1.92420 1.90466 1.93283 1.91064 1.92190 1.86864 1.96871 1.92491 1.91999 1.90489 1.89725 1.84369 2.16381 2.09782 2.02156 2.09013 2.14214 2.05076 2.09006 2.14289 2.05012 1.95268 1.95420 1.91669 1.89577 1.87080 1.86999 2.14318 2.14313 1.99684 -3.07817 0.08147 0.03073 -3.09282 3.13810 0.00645 0.02886 -3.10278 3.05841 -0.09878 -0.03402 3.09198 -3.12864 0.00301 -0.03571 3.09593 -3.00849 0.13368 -0.93964 2.20253 1.20686 -1.93416 3.11099 0.98522 -1.05558 1.05201 -1.07377 -3.11456 -1.10988 3.04754 1.00674 -1.22586 1.89711 0.91019 -2.25003 2.99569 -0.16452 1.23850 -1.88699 -0.89826 2.25944 -2.98554 0.17216 -2.85363 -0.72071 1.30885 0.28740 2.42032 -1.83331 -3.12321 0.02057 0.01899 -3.12042 -0.82487 1.27482 -2.96156 -2.96998 -0.87029 1.17652 1.29618 -2.88731 -0.84050 1.07420 -1.02483 -3.07758 -1.02730 -3.12633 1.10411 -3.08210 1.10206 -0.95069 -1.07604 1.05689 3.13199 1.02684 -3.12341 -1.04831 3.10892 -1.04134 1.03376 -0.75773 -2.89259 1.36373 1.33770 -0.79716 -2.82402 -2.89558 1.25274 -0.77412 0.22454 -2.91915 2.37060 -0.77309 -1.90975 1.22974 0.00012 0.00009 0.00042 0.00033 0.00015 0.00009 0.00033 0.00018 0.00009 0.00061 -0.00039 0.00023 0.00023 -0.00010 -0.00007 0.00009 0.00018 0.00008 -0.00010 0.00000 0.00015 0.00010 0.00009 0.00006 0.00004 0.00003 0.00012 0.00011 0.00008 0.00007 0.00016 0.00007 0.00008 0.00005 -0.00002 0.00013 -0.00011 0.00001 0.00013 -0.00014 0.00003 0.00007 -0.00008 -0.00004 0.00010 -0.00008 -0.00001 -0.00006 0.00007 -0.00005 0.00001 0.00000 0.00000 0.00006 -0.00002 0.00005 -0.00001 -0.00007 0.00000 0.00001 0.00003 0.00009 -0.00006 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00004 0.00006 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00006 -0.00001 0.00007 -0.00002 -0.00002 0.00004 -0.00007 -0.00011 -0.00010 0.00008 0.00010 0.00012 0.00001 0.00000 -0.00001 -0.00004 -0.00008 -0.00001 -0.00005 -0.00004 0.00006 -0.00008 0.00002 -0.00006 0.00000 -0.00003 0.00004 0.00009 -0.00002 0.00006 -0.00005 0.00002 0.00002 0.00003 0.00003 -0.00007 -0.00007 0.00003 0.00001 0.00002 -0.00005 -0.00007 -0.00005 0.00001 -0.00001 0.00001 -0.00008 -0.00004 -0.00003 0.00001 0.00003 0.00007 0.00005 -0.00001 0.00000 -0.00006 0.00003 -0.00003 -0.00002 -0.00005 -0.00006 -0.00002 -0.00005 -0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 0.00004 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00004 0.00000 0.00004 0.00005 0.00002 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00004 0.00009 0.00009 0.00019 0.00023 0.00011 0.00008 0.00021 0.00011 0.00008 0.00018 -0.00021 0.00025 0.00015 -0.00024 -0.00007 0.00007 0.00023 0.00013 -0.00005 0.00005 0.00014 -0.00020 0.00014 0.00010 0.00007 0.00008 0.00012 0.00006 0.00009 0.00010 0.00017 0.00012 0.00012 0.00008 0.00000 0.00024 -0.00023 0.00003 0.00023 -0.00026 0.00039 0.00006 0.00000 -0.00017 -0.00001 -0.00025 -0.00062 0.00034 0.00028 -0.00014 -0.00035 0.00004 0.00004 0.00047 -0.00006 0.00013 0.00006 -0.00037 0.00006 -0.00001 0.00013 0.00000 -0.00025 -0.00015 0.00007 0.00013 0.00020 -0.00004 0.00019 -0.00024 0.00008 -0.00012 0.00014 -0.00012 0.00016 0.00018 -0.00021 0.00002 -0.00003 -0.00010 -0.00007 0.00017 -0.00015 -0.00010 0.00023 -0.00013 -0.00013 0.00023 -0.00027 -0.00026 -0.00035 0.00012 0.00037 0.00043 0.00004 0.00004 -0.00010 -0.00099 -0.00099 -0.00049 -0.00049 -0.00034 0.00042 -0.00083 -0.00007 0.00112 0.00129 0.00044 0.00061 0.00017 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-0.00019 -0.00010 0.00031 -0.00005 -0.00008 0.00015 -0.00031 -0.00057 -0.00032 0.00017 0.00054 0.00058 0.00000 -0.00003 0.00001 -0.00193 -0.00333 -0.00038 -0.00178 -0.00084 0.00187 -0.00240 0.00031 -0.00193 -0.00047 -0.00064 0.00081 0.00291 0.00020 0.00168 -0.00103 0.00004 0.00007 0.00041 0.00045 -0.00028 -0.00025 0.00073 0.00041 0.00063 0.00035 0.00003 0.00025 0.00015 -0.00017 0.00005 0.00013 0.00158 0.00040 0.00184 0.00124 0.00269 0.00099 -0.00051 0.00103 -0.00047 0.00048 -0.00102 -0.00232 -0.00324 -0.00340 -0.00236 -0.00327 -0.00344 0.00113 0.00044 0.00116 0.00048 0.00257 0.00328 0.00284 0.00316 0.00387 0.00343 0.00343 0.00414 0.00370 -0.00201 -0.00273 -0.00276 -0.00263 -0.00335 -0.00337 -0.00265 -0.00337 -0.00339 0.00152 0.00110 0.00126 0.00190 0.00148 0.00163 0.00123 0.00081 0.00097 0.00089 0.00148 0.00120 0.00181 0.00240 0.00212 0.00180 0.00239 0.00211 -0.00040 0.00025 -0.00067 -0.00001 -0.00109 -0.00043 2.37424 2.37366 2.37317 2.66251 2.65563 1.93831 2.66380 2.65605 1.93829 2.94454 2.95446 2.92201 2.92424 2.88809 2.56796 2.92172 2.09563 2.09940 2.91786 2.09404 2.09040 2.91679 2.08607 2.08578 2.92072 2.09385 2.09005 2.86915 2.09446 2.09983 2.07113 2.08874 2.08964 2.08696 2.22869 2.03822 2.01590 2.22756 2.03848 2.01615 1.98406 1.86240 1.86573 1.87954 1.87689 1.99854 2.02577 2.13243 2.12499 1.96190 1.92724 1.90798 1.90506 1.90777 1.85049 1.93043 1.90916 1.91484 1.90630 1.93216 1.86985 1.98719 1.87533 1.87615 1.91631 1.90829 1.89837 1.92458 1.90514 1.93213 1.91079 1.92148 1.86876 1.96889 1.92493 1.92052 1.90432 1.89710 1.84366 2.16388 2.09790 2.02141 2.08994 2.14204 2.05108 2.09001 2.14282 2.05026 1.95237 1.95362 1.91637 1.89594 1.87134 1.87057 2.14317 2.14309 1.99685 -3.08010 0.07813 0.03035 -3.09460 3.13725 0.00832 0.02646 -3.10247 3.05648 -0.09925 -0.03466 3.09279 -3.12572 0.00321 -0.03403 3.09490 -3.00845 0.13375 -0.93923 2.20297 1.20657 -1.93441 3.11172 0.98563 -1.05495 1.05236 -1.07373 -3.11432 -1.10973 3.04737 1.00678 -1.22573 1.89869 0.91058 -2.24819 2.99694 -0.16183 1.23949 -1.88750 -0.89722 2.25897 -2.98506 0.17114 -2.85595 -0.72394 1.30545 0.28504 2.41705 -1.83675 -3.12208 0.02101 0.02015 -3.11994 -0.82230 1.27811 -2.95871 -2.96682 -0.86642 1.17995 1.29961 -2.88317 -0.83680 1.07219 -1.02756 -3.08033 -1.02993 -3.12968 1.10074 -3.08474 1.09869 -0.95408 -1.07452 1.05800 3.13325 1.02874 -3.12194 -1.04668 3.11015 -1.04052 1.03473 -0.75684 -2.89111 1.36493 1.33951 -0.79476 -2.82190 -2.89378 1.25513 -0.77201 0.22413 -2.91890 2.36993 -0.77310 -1.91084 1.22931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000607 0.000093 0.007920 0.001756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.994029e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 16 16 16 14 15 17 14 17 32 15 17 33 7 10 14 15 8 13 9 18 19 11 20 21 16 22 23 12 24 25 13 26 27 28 29 30 31 1.2564 1.2561 1.2556 1.4087 1.4052 1.0256 1.4094 1.4054 1.0256 1.5573 1.5641 1.5459 1.5471 1.5284 1.359 1.5459 1.1088 1.1109 1.5442 1.1082 1.106 1.5432 1.1038 1.1037 1.5455 1.108 1.1059 1.5182 1.1082 1.1111 1.0958 1.1053 1.1057 1.1043 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 14 14 17 15 15 17 7 7 7 10 10 14 6 6 8 7 7 7 9 9 18 8 8 8 11 11 20 6 6 6 16 16 22 9 9 9 12 12 24 11 11 11 13 13 26 7 7 12 1 1 4 2 2 5 10 10 10 29 29 30 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 32 32 17 33 33 10 14 15 14 15 15 8 13 13 9 18 19 18 19 19 11 20 21 20 21 21 16 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 12 28 28 4 6 6 5 6 6 29 30 31 30 31 31 4 5 5 127.6933 116.7447 115.538 127.6265 116.7582 115.561 113.6756 106.6972 106.9481 107.6793 107.4979 114.5236 116.052 122.2093 121.7387 112.3872 110.4347 109.3095 109.1975 109.2747 106.0322 110.5497 109.3897 109.7629 109.2166 110.7192 107.1295 113.8296 107.4461 107.4825 109.7978 109.3633 108.7859 110.2483 109.1292 110.7432 109.4715 110.1167 107.0653 112.7986 110.2893 110.0073 109.142 108.7044 105.6357 123.9771 120.1961 115.8267 119.7554 122.7358 117.5002 119.7517 122.7788 117.4631 111.8804 111.9674 109.8183 108.6195 107.189 107.1424 122.795 122.792 114.4104 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 17 17 32 32 14 14 32 32 17 17 33 33 15 15 33 33 10 10 14 14 15 15 7 7 7 14 14 14 15 15 15 7 7 10 10 15 15 7 7 10 10 14 14 6 6 6 13 13 13 6 6 8 8 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 11 11 26 26 27 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 17 17 17 17 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 13 8 13 8 13 16 22 23 16 22 23 16 22 23 1 4 1 4 1 4 2 5 2 5 2 5 9 18 19 9 18 19 12 28 12 28 11 20 21 11 20 21 11 20 21 12 24 25 12 24 25 12 24 25 29 30 31 29 30 31 29 30 31 13 26 27 13 26 27 13 26 27 7 28 7 28 7 -176.3661 4.6677 1.7605 -177.2057 179.7996 0.3697 1.6537 -177.7762 175.2338 -5.6597 -1.949 177.1574 -179.2576 0.1723 -2.046 177.384 -172.3738 7.6591 -53.8375 126.1954 69.1479 -110.8192 178.2465 56.4489 -60.4803 60.2755 -61.5222 -178.4514 -63.5914 174.6109 57.6817 -70.2366 108.6964 52.1498 -128.9172 171.6405 -9.4264 70.9609 -108.1165 -51.4665 129.4562 -171.0587 9.864 -163.5007 -41.2934 74.9918 16.4666 138.6739 -105.041 -178.9467 1.1786 1.0881 -178.7867 -47.2616 73.0419 -169.6846 -170.1672 -49.8637 67.4098 74.2658 -165.4307 -48.1572 61.547 -58.7186 -176.3322 -58.8601 -179.1257 63.2608 -176.5913 63.1432 -54.4704 -61.6524 60.5556 179.45 58.8337 -178.9584 -60.0639 178.1277 -59.6643 59.2301 -43.4148 -165.7334 78.1361 76.6445 -45.6742 -161.8046 -165.9047 71.7767 -44.3538 12.865 -167.2552 135.8255 -44.2947 -109.4207 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 220.13999999999993 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6.249792 1.794745 0.000000 4.738731 6.095473 7.339358 5.671202 6.258762 4.595225 3.163553 2.760389 2.175673 5.429909 1.107993 2.181255 2.939416 4.823828 5.573884 6.862554 6.377927 3.806858 2.678650 3.089238 2.543810 5.081793 5.626477 0.000000 6.248273 6.380437 8.226581 6.865710 6.913876 5.518593 3.962731 3.506547 2.194795 6.342436 1.105863 2.187962 3.489544 6.096790 6.164693 7.846161 7.295893 4.343860 3.861651 2.546269 2.512355 6.161303 6.254436 1.780374 0.000000 5.331979 5.769727 8.388407 6.575635 6.746435 4.633012 3.321747 3.913938 3.488692 4.819586 2.191958 1.108249 2.153240 5.400510 5.632503 6.343155 7.234366 4.919970 4.283618 3.818223 4.349221 4.374303 4.631069 2.437282 2.611606 0.000000 5.949759 4.920836 8.045424 6.618676 6.188436 4.542566 3.178728 3.632622 2.935835 4.927593 2.190493 1.111120 2.149720 5.633713 5.072687 6.444779 6.938060 4.379882 4.397035 2.728907 3.895352 4.872626 4.485420 3.085545 2.436310 1.768213 0.000000 4.129719 3.763818 6.950694 5.167281 5.028316 2.765254 2.132075 3.523520 3.953746 2.511416 3.532028 2.226003 1.095802 3.920225 3.717198 4.015072 5.708275 4.237868 4.093344 4.081655 5.026837 2.327491 2.155588 3.862716 4.381934 2.481008 2.630087 0.000000 2.936760 4.229632 4.944710 3.338441 3.964644 2.898014 4.334968 5.377888 6.792138 2.207820 7.100553 6.455683 4.970260 2.715066 3.513914 1.105257 3.973185 5.439281 5.399016 7.121908 7.553342 2.540123 3.107763 7.013931 8.189022 6.790737 7.060977 4.654561 0.000000 4.157835 3.009217 4.891413 3.883854 3.343362 2.891033 4.348994 5.446182 6.749085 2.209244 7.225307 6.452448 4.943676 3.449380 2.745237 1.105698 3.924499 5.300836 5.802741 6.796044 7.588908 3.113183 2.540172 7.411504 8.252444 6.956506 6.795498 4.570544 1.795700 0.000000 4.238632 4.257013 6.350178 4.858803 4.877064 3.549610 4.790009 6.124928 7.338617 2.180984 7.453634 6.473096 5.009544 4.019238 4.034269 1.104320 5.307844 6.280797 6.377212 7.498996 8.258404 2.516356 2.504275 7.518021 8.472167 6.699244 6.892018 4.346109 1.778350 1.778171 0.000000 2.500068 5.125146 2.530955 1.025635 3.279777 3.450391 4.274214 4.114635 5.595755 4.453131 6.386664 6.618610 5.518693 2.082454 3.875828 4.483886 2.066181 3.864505 3.594184 6.200826 5.816139 4.705099 5.407417 6.091332 7.418155 7.206554 7.401354 5.969696 3.824047 4.651033 5.492348 0.000000 5.126975 2.500784 2.531555 3.279775 1.025615 3.451705 4.275870 4.293918 5.425840 4.454622 6.630229 6.535338 5.405406 3.876608 2.083203 4.524199 2.066593 3.406856 4.812427 5.244423 5.879764 5.418924 4.661655 7.024272 7.499649 7.478213 6.725854 5.760242 4.747586 3.847738 5.516434 4.107769 0.000000 0.6745403 0.3681807 0.3286738 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8416 LenP2D= 28167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.08D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.549472458540 -800.667039706078 -0.117567247538 -800.868929498627 -0.201889792549 -799.733081404458 1.135848094169 -800.976780030305 -1.243698625847 -801.048095040886 -0.071315010582 -801.063329438712 -0.015234397826 -801.064218306619 -0.000888867907 -801.064243669719 -0.000025363100 -801.064245534681 -0.000001864962 -801.064439207186 -0.000193672505 -801.064439182575 0.000000024611 -801.064439320274 -0.000000137699 -801.064439789321 -0.000000469047 -801.064439805766 -0.000000016445 -801.064439807395 -0.000000001628 -801.064439807542 -0.000000000147 -801.064439807535 0.000000000007 -801.064439807547 -0.000000000012 -801.064439808 19 7.983970094593e+02 -4.470038230625e+03 1.570260920456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523224. IVT= 143856 IEndB= 143856 NGot= 2818572288 MDV= 2608231677 LenX= 2608231677 LenY= 2608190432 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.89049446e-01 9.08768087e-02 -4.01273688e-03 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008461500 0.007659238 0.032225484 -0.007218253 0.009190297 -0.032102608 0.028008854 -0.023788090 -0.000049567 0.002061960 -0.002149597 0.010017434 0.002496430 -0.001693951 -0.010130192 -0.010389854 0.012198403 -0.000584888 -0.014800250 -0.006942607 -0.002943219 -0.005489537 -0.003708755 0.001468175 -0.001094343 -0.001179253 -0.002043254 0.008173399 0.013932382 -0.000676438 -0.003151407 -0.001218378 0.001426772 -0.001411280 -0.004612360 0.001590344 -0.012921647 0.000966662 0.001002419 0.005748093 0.001082382 -0.023403398 0.003728876 -0.000577243 0.023906295 0.011547077 0.009532832 0.001482540 -0.008847216 0.008229116 0.000105810 0.008512700 -0.002456409 -0.004082198 0.003928746 -0.003592582 0.007660665 -0.000789725 0.000814013 -0.006751766 -0.000147386 -0.006929710 0.001053069 -0.005088522 -0.005517383 0.003271813 -0.005681290 -0.005768914 -0.003370188 0.000869554 -0.000307577 0.006669263 -0.006619147 -0.002560509 -0.000874076 -0.004491712 0.006313586 0.002741517 -0.005188743 0.002584505 -0.007497614 0.006316237 0.007035069 -0.000148964 0.004727199 -0.001914155 0.005960561 0.004081521 -0.001821065 -0.006085028 0.001684720 0.006090342 0.000266255 0.004789064 -0.004602878 0.005593580 0.005117383 -0.004287411 -0.005698598 0.032225484 0.008749625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -801.077864493319 -801.078759229683 -0.000894736364 -801.078757909651 0.000001320032 -801.078761691183 -0.000003781531 -801.078764291000 -0.000002599818 -801.078889185513 -0.000124894513 -801.078889325052 -0.000000139539 -801.078889315934 0.000000009119 -801.078889561157 -0.000000245223 -801.078889581857 -0.000000020700 -801.078889582107 -0.000000000250 -801.078889582179 -0.000000000071 -801.078889582150 0.000000000029 -801.078889582 13 7.972715281362e+02 -4.422149908879e+03 1.547043397666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523224. IVT= 143856 IEndB= 143856 NGot= 2818572288 MDV= 2608231677 LenX= 2608231677 LenY= 2608190432 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= 20503 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 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 -18.778730 -18.774580 -18.774568 -14.075260 -14.075139 -10.074825 -10.042791 -10.042732 -9.961261 -9.925015 -9.912752 -9.908657 -9.906643 -9.903751 -9.899630 -9.897406 -9.894700 -1.016244 -0.987693 -0.986092 -0.900779 -0.864618 -0.785014 -0.747043 -0.688729 -0.678634 -0.661291 -0.635708 -0.614564 -0.589988 -0.560444 -0.553704 -0.529900 -0.520658 -0.471147 -0.467750 -0.460113 -0.435912 -0.414676 -0.409417 -0.407019 -0.401187 -0.392008 -0.390491 -0.381666 -0.371397 -0.366055 -0.363880 -0.353758 -0.341081 -0.339118 -0.321079 -0.316410 -0.310397 -0.290990 -0.285616 -0.273780 -0.273112 -0.268101 -0.267405 -0.251271 -0.229743 -0.216233 -0.098893 -0.068115 -0.016282 -0.008637 0.039552 0.064274 0.069779 0.076138 0.099530 0.101986 0.105376 0.106689 0.117134 0.122716 0.127288 0.133907 0.137226 0.140318 0.148782 0.154735 0.158887 0.161035 0.168354 0.171784 0.176774 0.185021 0.192038 0.196160 0.198189 0.205229 0.209335 0.227409 0.234478 0.244225 0.249182 0.257229 0.268833 0.269932 0.271739 0.285308 0.299617 0.302213 0.313705 0.317412 0.330244 0.343489 0.345580 0.357465 0.363673 0.372263 0.380235 0.392383 0.409309 0.416679 0.421660 0.430892 0.436209 0.447232 0.455840 0.467608 0.470868 0.473698 0.486058 0.499939 0.505129 0.515874 0.526316 0.535079 0.558907 0.566725 0.579245 0.586299 0.599925 0.616676 0.635012 0.664184 0.681889 0.684810 0.710955 0.739722 0.765589 0.780623 0.798862 0.808196 0.819142 0.832848 0.840767 0.855956 0.871374 0.879896 0.897031 0.904537 0.938001 0.950335 0.958575 0.970641 0.986548 1.019703 1.020572 1.050577 1.055727 1.090383 1.098321 1.110960 1.121967 1.143590 1.150423 1.180537 1.191449 1.204063 1.218937 1.222806 1.293587 1.320831 1.412151 1.420625 1.434877 1.467729 1.475883 1.619533 1.709761 1.758853 22.307774 22.380761 22.472495 22.530283 22.571314 22.580793 22.612261 22.644510 22.652952 22.682305 22.697038 22.754261 31.448578 31.455176 41.501942 41.533906 41.561207 29.117434 29.116592 29.116664 22.042929 22.042874 15.959066 15.956023 15.956297 15.955826 15.955498 15.957296 15.956502 15.954984 15.957435 15.958122 15.958334 15.956671 2.293945 2.548404 2.590595 2.355832 2.217039 1.464477 1.409672 1.396667 1.473142 1.711259 1.775678 1.877195 1.362524 1.463423 1.399246 1.480189 1.459069 1.202346 1.611958 1.107929 1.296842 1.134875 2.486617 1.186143 1.368171 1.601013 2.416114 1.361384 1.250137 1.593241 1.342536 1.508116 1.227326 1.280182 1.379295 1.328042 1.119864 1.145510 1.382860 1.458341 2.009243 2.229174 2.363714 2.311218 2.227885 1.508788 2.239460 2.114741 1.618898 2.352229 1.425622 1.392560 1.368949 1.183132 1.115849 1.437988 1.103925 1.256369 1.422345 1.863177 2.005373 1.656590 1.590472 1.529583 1.197832 1.083843 1.340448 1.322614 1.176977 1.315265 1.517585 1.286738 1.396201 1.381806 1.390177 1.466582 1.445213 1.594195 1.612429 1.916590 1.211937 1.621130 1.269638 1.457200 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13253 0.85912 0.97698 0.85746 1.15354 1.13255 1.08653 0.38954 0.37765 0.22855 1.13253 0.85912 0.97736 0.85662 1.15318 1.12205 1.09687 0.38899 0.37010 0.23903 1.13254 0.85916 0.97830 0.84893 1.03256 1.03144 1.31022 0.29119 0.29579 0.43925 1.15918 0.83102 0.83144 0.72806 1.06645 1.07104 0.98693 0.26742 0.27218 0.16306 1.15919 0.83102 0.83184 0.72424 1.06625 1.06866 0.98903 0.26786 0.26434 0.17376 1.17432 0.81375 0.72164 0.63603 0.88015 0.89789 0.82827 0.07413 0.04127 -0.01853 1.17443 0.81387 0.74528 0.42422 0.86254 0.89150 0.80251 -0.18336 -0.15830 0.19533 1.17424 0.81414 0.71881 0.67322 0.89483 0.86559 0.91939 0.14746 0.10878 0.19533 1.17429 0.81424 0.72140 0.63965 0.84636 0.90267 0.90797 0.05223 0.18283 0.18420 1.17428 0.81420 0.72255 0.66834 0.89325 0.81162 0.95586 0.11036 0.09463 0.18603 1.17429 0.81428 0.72278 0.62985 0.89733 0.85464 0.90542 0.15943 0.06954 0.18316 1.17426 0.81422 0.72279 0.65188 0.87557 0.88191 0.91561 0.13161 0.08034 0.19634 1.17441 0.81400 0.74422 0.60851 0.90075 0.93846 0.75250 0.02868 0.15161 0.25135 1.17458 0.81387 0.78980 0.29952 0.78045 0.77609 0.90722 0.12236 0.11417 0.08756 1.17458 0.81390 0.79004 0.29375 0.77892 0.77514 0.90880 0.11338 0.11444 0.09346 1.17422 0.81431 0.71996 0.72053 0.86837 0.91905 0.92634 0.14984 0.21761 0.21893 1.17446 0.81445 0.79702 0.12615 0.82698 0.82526 0.85142 0.10382 0.10493 0.21296 0.51531 0.26265 0.51114 0.25730 0.51286 0.27770 0.51463 0.27668 0.51058 0.24300 0.51131 0.25077 0.51323 0.27848 0.51515 0.27351 0.51146 0.27131 0.50909 0.27322 0.51894 0.25071 0.51137 0.25553 0.51126 0.26001 0.50968 0.26224 0.48012 0.15706 0.48008 0.15681 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.194461 -0.195862 -0.219382 -0.376800 -0.376189 -0.048931 0.431977 -0.511790 -0.425849 -0.431116 -0.410724 -0.444543 -0.364494 0.134380 0.143605 -0.729165 0.162535 0.222043 0.231550 0.209438 0.208691 0.246427 0.237925 0.208288 0.211343 0.217223 0.217693 0.230344 0.233100 0.228732 0.228080 0.362817 0.363114 0.00000 -6.74476684e-01 6.73723954e-02 1.12061975e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7143 0.1712 0.0028 1.7229 -99.4498 -100.6582 -110.9697 6.3966 0.5455 -0.0212 4.2427 3.0344 -7.2771 6.3966 0.5455 -0.0212 -39.1304 20.9125 1.6269 -19.0828 28.3789 0.6201 18.8824 -30.4818 4.3573 -0.7132 -3011.6689 -1327.5531 -869.9960 64.6238 17.4754 15.7829 -5.8439 -0.1223 2.9904 -787.5053 -561.5446 -348.5259 -5.2488 5.4154 -52.3899 0 -801.0788896 9.121E-9 1.886E-4 3.154372,2.2560023,-5.4103742,4.7556958,0.4055349,-0.0157765 C01 [X(C12H16N2O3)] -0.6744767 0.0673724 0.0011206 @ -0.000015594 0.000030845 0.000120709 0.000040775 0.000096465 -0.000068410 0.000399514 -0.000196995 -0.000009890 0.000199539 0.000097348 0.000170927 0.000055532 0.000034389 -0.000146461 0.000245488 0.001142659 0.000141725 -0.000670742 -0.000408373 -0.000076563 -0.000055654 0.000157941 0.000135645 -0.000227768 0.000256971 -0.000158144 0.000064317 -0.000510500 -0.000001012 0.000208271 -0.000065013 0.000078793 -0.000097710 -0.000188743 -0.000014275 0.000165778 -0.000101583 -0.000022186 -0.000122745 -0.000032756 -0.000061799 -0.000226043 -0.000120849 -0.000030753 0.000223313 0.000237418 0.000041422 -0.000332623 -0.000110988 0.000014870 0.000096477 -0.000068004 -0.000150358 0.000115720 -0.000035630 0.000051363 0.000012362 -0.000021679 -0.000002595 0.000054146 -0.000133233 0.000112740 -0.000088828 0.000009234 0.000060909 -0.000001545 0.000030848 -0.000058754 -0.000036434 -0.000001307 0.000033012 -0.000078845 -0.000052299 -0.000122023 0.000001173 0.000085341 0.000046946 -0.000026474 0.000069766 -0.000059404 0.000026471 0.000151236 -0.000024126 -0.000017766 -0.000103120 0.000060834 -0.000030577 -0.000090030 -0.000083080 -0.000112307 0.000047627 0.000025134 0.000110485 -0.000099783 0.000006298 0.000122290 -0.000107203 -0.000011491 220.13999999999993 AuxInfo=1/0/N:16,10,11,12,9,13,8,7,14,15,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCC3CCCCCC3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s9;s11;s7s12;s1s4s6;s2s5s6;s10;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000005838 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:16,10,11,12,9,13,8,7,14,15,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCC3CCCCCC3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s9;s11;s7s12;s1s4s6;s2s5s6;s10;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23750.inp" -scrdir="/scratch/" chk=000005838-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 000005838 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001235 0.000194 0.050272 0.012748 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.590476e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1276.7561164832 202 472 202 63 63 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 33 33 33 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 0 220.13999999999993 AuxInfo=1/0/N:16,10,11,12,9,13,8,7,14,15,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCC3CCCCCC3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s9;s11;s7s12;s1s4s6;s2s5s6;s10;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.874810 0.000000 4.641744 4.641705 0.000000 2.306417 4.102427 2.337208 0.000000 4.104232 2.306735 2.337349 2.362605 0.000000 2.463502 2.464817 4.249731 2.526886 2.527996 0.000000 3.069081 3.081578 5.118254 3.459860 3.459648 1.557293 0.000000 3.581849 3.838416 4.759088 3.451503 3.572295 2.617631 1.528434 0.000000 4.955909 4.744960 6.089824 4.981326 4.869123 3.960054 2.554564 1.545915 0.000000 2.949011 2.941726 5.402502 3.641125 3.643461 1.564144 2.613037 3.999659 5.161979 0.000000 5.159673 5.528655 7.296440 5.816885 5.969183 4.453372 2.905810 2.539744 1.544196 5.309791 0.000000 5.031588 4.913868 7.548244 5.917322 5.862150 3.983057 2.541225 3.011861 2.534772 4.435802 1.545508 0.000000 3.891145 3.706719 6.457152 4.737203 4.660363 2.555038 1.359018 2.523572 2.869027 2.928479 2.551817 1.518159 0.000000 1.256382 3.775930 3.659525 1.408666 2.852086 1.545886 2.489635 2.970168 4.480346 2.510963 4.999592 4.864859 3.599409 0.000000 3.776710 1.256092 3.659845 2.851213 1.409356 1.547065 2.494631 3.131902 4.351631 2.509003 5.201338 4.796628 3.491306 2.601638 0.000000 3.450111 3.494526 5.281607 3.791406 3.821377 2.603572 3.995577 5.215480 6.517826 1.543234 6.795418 5.977482 4.466622 3.026634 3.058491 0.000000 3.634128 3.633656 1.255650 1.405184 1.405379 2.994602 3.937300 3.792465 5.219624 4.178340 6.313417 6.422734 5.257795 2.525763 2.525832 4.212290 0.000000 3.979732 3.463734 3.938849 3.145766 2.822054 2.758605 2.179174 1.108757 2.178633 4.278969 3.490806 3.943332 3.337391 3.088738 2.731940 5.285071 3.093605 0.000000 3.094469 4.674058 4.696569 3.177259 3.995764 2.991944 2.166341 1.110870 2.181204 4.345568 2.897121 3.581660 3.143160 2.764451 3.763184 5.453810 3.819802 1.773048 0.000000 5.672543 4.400659 6.317345 5.471639 4.859483 4.224897 2.908238 2.180672 1.108151 5.363709 2.176922 2.756888 3.099077 5.025016 4.285777 6.703272 5.465884 2.443172 3.084583 0.000000 5.491925 5.590990 6.236593 5.342105 5.378808 4.786518 3.497868 2.183881 1.105999 6.097594 2.194592 3.502856 3.933701 5.057299 5.109631 7.382586 5.541305 2.561500 2.440332 1.781348 0.000000 2.667758 3.954779 6.084428 4.047908 4.533293 2.167990 2.799178 4.196283 5.269603 1.103806 5.133663 4.225273 2.837126 2.718495 3.456923 2.180337 4.863351 4.712826 4.362233 5.631859 6.193744 0.000000 3.977387 2.617957 6.051875 4.517643 4.012374 2.168376 2.831684 4.296054 5.226118 1.103674 5.314230 4.226842 2.797061 3.459971 2.682924 2.174649 4.834295 4.566023 4.864726 5.225951 6.249793 1.794745 0.000000 4.738731 6.095472 7.339358 5.671202 6.258761 4.595225 3.163553 2.760389 2.175673 5.429909 1.107993 2.181254 2.939416 4.823828 5.573883 6.862553 6.377927 3.806858 2.678650 3.089238 2.543810 5.081793 5.626476 0.000000 6.248274 6.380437 8.226581 6.865710 6.913876 5.518593 3.962731 3.506547 2.194794 6.342436 1.105863 2.187961 3.489544 6.096790 6.164692 7.846161 7.295893 4.343860 3.861652 2.546269 2.512356 6.161303 6.254437 1.780374 0.000000 5.331979 5.769727 8.388406 6.575635 6.746434 4.633012 3.321747 3.913937 3.488692 4.819586 2.191958 1.108249 2.153239 5.400509 5.632502 6.343154 7.234365 4.919970 4.283618 3.818222 4.349221 4.374303 4.631069 2.437281 2.611605 0.000000 5.949759 4.920835 8.045424 6.618675 6.188436 4.542566 3.178728 3.632622 2.935835 4.927593 2.190493 1.111120 2.149720 5.633714 5.072687 6.444779 6.938060 4.379882 4.397035 2.728906 3.895352 4.872626 4.485420 3.085544 2.436310 1.768213 0.000000 4.129720 3.763818 6.950694 5.167282 5.028317 2.765255 2.132076 3.523520 3.953746 2.511416 3.532028 2.226003 1.095802 3.920226 3.717198 4.015072 5.708276 4.237868 4.093345 4.081655 5.026838 2.327491 2.155588 3.862716 4.381934 2.481008 2.630087 0.000000 2.936760 4.229632 4.944710 3.338441 3.964644 2.898015 4.334968 5.377888 6.792138 2.207820 7.100553 6.455683 4.970260 2.715065 3.513914 1.105258 3.973184 5.439281 5.399016 7.121908 7.553342 2.540123 3.107763 7.013931 8.189022 6.790736 7.060977 4.654562 0.000000 4.157835 3.009217 4.891413 3.883854 3.343362 2.891033 4.348994 5.446182 6.749085 2.209244 7.225306 6.452448 4.943675 3.449380 2.745236 1.105698 3.924499 5.300836 5.802740 6.796044 7.588909 3.113183 2.540171 7.411503 8.252444 6.956506 6.795498 4.570544 1.795700 0.000000 4.238631 4.257013 6.350178 4.858803 4.877064 3.549611 4.790009 6.124927 7.338617 2.180984 7.453634 6.473096 5.009544 4.019238 4.034269 1.104320 5.307843 6.280796 6.377211 7.498996 8.258404 2.516356 2.504275 7.518020 8.472167 6.699244 6.892018 4.346109 1.778350 1.778171 0.000000 2.500069 5.125146 2.530955 1.025635 3.279776 3.450391 4.274214 4.114636 5.595755 4.453132 6.386664 6.618611 5.518693 2.082454 3.875828 4.483887 2.066181 3.864505 3.594184 6.200827 5.816139 4.705100 5.407417 6.091332 7.418156 7.206554 7.401354 5.969697 3.824047 4.651034 5.492348 0.000000 5.126976 2.500784 2.531556 3.279776 1.025615 3.451705 4.275870 4.293918 5.425840 4.454622 6.630229 6.535338 5.405407 3.876609 2.083203 4.524199 2.066594 3.406856 4.812427 5.244423 5.879764 5.418925 4.661655 7.024272 7.499649 7.478213 6.725854 5.760243 4.747586 3.847738 5.516434 4.107769 0.000000 C12H16N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:16,10,11,12,9,13,8,7,14,15,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:6.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCC3CCCCCC3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s9;s11;s7s12;s1s4s6;s2s5s6;s10;s3s4s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6745403 0.3681807 0.3286738 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= 9045 NPrTT= 46158 LenC2= 8416 LenP2D= 28167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.08D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.569043230635 -800.662927242932 -0.093884012297 -800.880819254216 -0.217892011284 -799.625732208659 1.255087045556 -800.981860368790 -1.356128160131 -801.048124623576 -0.066264254786 -801.077274561279 -0.029149937703 -801.078714322232 -0.001439760953 -801.078769824169 -0.000055501938 -801.078774305745 -0.000004481576 -801.078863653687 -0.000089347941 -801.078861124314 0.000002529373 -801.078864207788 -0.000003083474 -801.078864170752 0.000000037036 -801.078864234200 -0.000000063448 -801.078864236659 -0.000000002459 -801.078864236915 -0.000000000256 -801.078864236955 -0.000000000040 -801.078864236958 -0.000000000003 -801.078864237 19 7.972716813241e+02 -4.422150148972e+03 1.547043486927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523560. IVT= 144192 IEndB= 144192 NGot= 2818572288 MDV= 2608231341 LenX= 2608231341 LenY= 2608190096 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389111. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 2.28D+02 6.81D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 9.63D+01 2.35D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 3.40D-01 1.16D-01. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 3.55D-04 3.77D-03. 62 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.01D-07 4.18D-05. 10 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 4.76D-12 1.89D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 9.77D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.360 -22.201 144.820 0.469 -1.231 126.912 274.676 -84.755 264.124 1.667 -5.271 258.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1829.800S 2017-04-14T00:42:58.000+02:00 -18.77873 -18.77458 -18.77457 -14.07526 -14.07514 -10.07483 -10.04279 -10.04273 -9.96126 -9.92501 -9.91274 -9.90866 -9.90664 -9.90375 -9.89963 -9.89740 -9.89469 -1.01624 -0.98769 -0.98609 -0.90078 -0.86462 -0.78501 -0.74704 -0.68872 -0.67864 -0.66129 -0.63571 -0.61457 -0.58999 -0.56045 -0.55370 -0.52990 -0.52066 -0.47115 -0.46775 -0.46011 -0.43591 -0.41467 -0.40942 -0.40702 -0.40118 -0.39201 -0.39049 -0.38167 -0.37139 -0.36605 -0.36388 -0.35376 -0.34108 -0.33912 -0.32108 -0.31641 -0.31039 -0.29099 -0.28562 -0.27378 -0.27311 -0.26810 -0.26741 -0.25127 -0.22974 -0.21623 -0.09889 -0.06811 -0.01628 -0.00864 0.03955 0.06427 0.06978 0.07614 0.09953 0.10199 0.10538 0.10669 0.11714 0.12272 0.12729 0.13391 0.13723 0.14032 0.14879 0.15474 0.15889 0.16104 0.16836 0.17180 0.17678 0.18503 0.19204 0.19616 0.19819 0.20523 0.20934 0.22742 0.23449 0.24422 0.24919 0.25723 0.26884 0.26994 0.27174 0.28532 0.29962 0.30222 0.31371 0.31742 0.33024 0.34351 0.34559 0.35748 0.36368 0.37228 0.38025 0.39238 0.40931 0.41668 0.42166 0.43090 0.43622 0.44723 0.45584 0.46762 0.47089 0.47370 0.48606 0.49993 0.50513 0.51589 0.52632 0.53507 0.55892 0.56672 0.57925 0.58630 0.59993 0.61668 0.63502 0.66419 0.68189 0.68481 0.71096 0.73974 0.76560 0.78061 0.79886 0.80820 0.81915 0.83286 0.84077 0.85596 0.87139 0.87990 0.89703 0.90454 0.93800 0.95035 0.95858 0.97064 0.98656 1.01971 1.02057 1.05060 1.05574 1.09038 1.09833 1.11096 1.12197 1.14360 1.15043 1.18054 1.19145 1.20407 1.21894 1.22282 1.29359 1.32083 1.41216 1.42064 1.43488 1.46774 1.47588 1.61953 1.70976 1.75885 22.30777 22.38076 22.47250 22.53029 22.57132 22.58080 22.61226 22.64452 22.65296 22.68231 22.69704 22.75426 31.44857 31.45517 41.50194 41.53391 41.56121 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.194454 -0.195905 -0.219381 -0.376827 -0.376248 -0.048825 0.431924 -0.511862 -0.425909 -0.431086 -0.410593 -0.444602 -0.364398 0.134348 0.143676 -0.729135 0.162551 0.222036 0.231566 0.209448 0.208697 0.246425 0.237914 0.208255 0.211329 0.217219 0.217689 0.230340 0.233093 0.228714 0.228066 0.362817 0.363117 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C C C C C C C -0.194454 -0.195905 -0.219381 -0.014009 -0.013131 -0.048825 0.431924 -0.058259 -0.007765 0.053252 0.008991 -0.009693 -0.134058 0.134348 0.143676 -0.039262 0.162551 0.00000 -6.71043401e-01 9.54557987e-02 -2.46177168e-03 1.68359903e+02 -2.22014584e+01 1.44820237e+02 4.68730881e-01 -1.23097314e+00 1.26912397e+02 -15.3108 -9.4323 -0.0007 -0.0007 -0.0005 6.6710 26.0672 33.1354 66.8297 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 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 25.4254 33.0480 66.8202 108.0028 128.0749 137.3273 150.6309 152.5064 180.2448 199.9278 238.8873 258.9232 298.8664 309.7350 326.1031 356.0008 372.5546 429.0951 448.4473 470.4190 478.3095 512.1321 559.2706 619.4632 631.6845 659.0195 685.7344 710.7179 730.0336 757.1269 784.8544 787.4537 800.6351 831.2637 841.2368 886.2590 919.6177 924.5464 950.6056 955.3119 973.1049 993.4446 1054.6449 1072.9971 1078.6468 1098.4230 1120.3392 1124.4564 1134.0593 1141.8511 1178.0424 1207.0283 1242.3677 1267.4225 1281.0315 1295.4853 1317.3728 1325.5557 1337.4027 1340.1409 1348.6814 1365.1631 1366.7548 1375.4601 1376.7480 1397.1286 1452.5681 1458.7869 1460.1154 1470.1577 1475.1510 1478.6779 1487.7543 1615.0339 1651.4702 1677.0199 1680.0228 2951.6711 2955.9310 2982.0768 2982.2844 2983.8776 3005.6399 3010.9605 3021.1456 3045.3697 3053.5524 3067.1654 3081.1242 3096.9515 3136.9501 3515.5130 3517.3201 6.5724 3.5431 3.9061 2.6223 4.5125 5.5549 3.2274 3.6447 5.6040 1.2816 2.3448 4.7512 1.8716 2.4261 2.7890 10.9197 9.8693 3.5586 2.6402 3.4169 9.9203 4.1996 5.0116 4.2006 3.8701 2.3705 2.8163 5.4897 2.4939 1.6965 1.4676 1.6112 1.3095 4.0442 1.5377 2.9893 2.2226 1.5727 1.9676 1.9837 2.9332 3.3626 3.3273 2.0819 1.9182 1.8631 3.6871 1.9149 1.6285 1.4896 1.5831 4.4218 1.2868 1.1953 2.9330 1.2645 1.3084 1.5400 1.4786 1.6252 1.5218 2.0261 3.9655 2.0972 1.4538 1.2088 1.0947 1.0830 1.0851 1.0843 1.0933 1.0496 1.0422 7.0817 8.6218 5.3648 7.1046 1.0619 1.0639 1.0466 1.0567 1.0641 1.0917 1.0924 1.0593 1.0987 1.1042 1.1004 1.0980 1.1043 1.0900 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