Gaussian 09 GINC-KIMIK2021 CBGUSER 000231157 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.16819999999984 0 1 AuxInfo=1/0/N:14,18,17,19,6,11,15,20,21,7,8,9,12,16,10,13,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;;s5s6s8;s1;s7s10;s2s10;s3;s7;s8s13;s4s13;s12s14;s8;s16s18;s1s2;s3s4;s6;s6;s11;s14;s15;s17;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23463.inp" -scrdir="/scratch/" chk=000231157.chk nprocshared=4 mem=7GB #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 000231157 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 10 10 11 12 13 13 14 14 15 16 17 18 18 19 20 20 21 21 10 20 12 20 13 21 16 21 9 7 9 22 23 11 14 9 15 18 11 12 24 17 15 16 17 25 26 19 27 19 28 29 30 31 32 33 1.3875 1.4674 1.3905 1.4644 1.3908 1.4639 1.3829 1.4694 1.2123 1.502 1.5217 1.1166 1.109 1.4211 1.3967 1.4941 1.4192 1.3981 1.3754 1.4273 1.0854 1.3763 1.3742 1.4298 1.4133 1.094 1.0888 1.3775 1.0867 1.4126 1.0956 1.0865 1.0979 1.0979 1.0982 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 13 16 7 7 7 9 9 22 6 6 11 9 9 15 5 5 6 1 1 11 7 7 10 2 2 10 3 3 15 7 7 17 8 8 13 4 4 13 12 12 14 8 8 19 16 16 18 1 1 1 2 2 30 3 3 3 4 4 32 1 2 3 4 6 6 6 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 20 20 20 21 21 21 21 21 21 20 20 21 21 9 22 23 22 23 23 11 14 14 15 18 18 6 8 8 11 12 12 10 24 24 10 17 17 15 16 16 17 25 25 13 26 26 13 19 19 14 27 27 19 28 28 18 29 29 2 30 31 30 31 31 4 32 33 32 33 33 106.0479 105.9951 106.0308 106.179 111.8214 108.7851 111.9039 108.4821 110.5423 105.0091 118.7189 119.8135 121.459 120.7177 117.6121 121.663 120.5455 121.4949 117.9296 127.7524 109.9155 122.3321 116.0223 122.0623 121.9129 109.9196 128.1709 121.9095 127.8123 109.8395 122.3483 122.1416 119.493 118.3654 115.884 122.126 121.9813 109.9338 128.0586 122.0072 116.1347 122.373 121.4923 122.1692 119.0846 118.7449 115.9204 122.3994 121.679 108.122 107.7849 107.7896 107.9564 107.9587 116.9467 108.0148 108.0452 108.0158 107.7298 107.7309 117.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 10 10 10 20 20 12 12 12 21 21 13 13 13 21 21 16 16 16 9 9 22 22 23 23 7 7 22 22 23 23 6 6 14 14 6 6 11 11 15 15 18 18 9 9 18 18 9 9 15 15 1 1 12 12 1 1 11 11 2 2 10 10 3 3 16 16 3 3 15 15 7 7 25 25 4 4 13 13 8 8 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 10 10 20 20 20 12 12 20 20 20 13 13 21 21 21 16 16 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 14 14 14 14 9 9 9 9 15 15 15 15 18 18 18 18 11 11 11 11 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 11 12 2 30 31 10 17 1 30 31 15 16 4 32 33 13 19 3 32 33 11 14 11 14 11 14 5 8 5 8 5 8 10 24 10 24 17 25 17 25 5 6 5 6 13 26 13 26 19 28 19 28 7 24 7 24 2 17 2 17 14 27 14 27 8 26 8 26 4 19 4 19 12 27 12 27 18 29 18 29 16 29 16 29 -179.8872 0.0656 -0.0617 -116.5264 116.4081 0.0056 -179.8955 0.0344 116.3877 -116.3256 179.86 -0.2013 0.4021 -115.877 116.667 0.334 -179.4629 -0.4544 116.0298 -116.9047 129.5903 -51.4605 -110.6158 68.3334 4.9526 -176.0982 92.6263 -89.337 -27.3454 150.6914 -141.9813 36.0555 179.1123 -0.3133 0.1811 -179.2445 -179.2532 0.7711 -0.3335 179.6908 -153.4742 28.5087 25.5647 -152.4525 179.7257 0.7768 0.7263 -178.2226 179.8452 -0.5671 -1.1256 178.4621 -179.9843 -0.5578 0.0682 179.4948 -0.0463 179.8621 179.9095 -0.1821 179.9282 -0.0281 0.0378 -179.9186 179.911 -1.1384 -0.0207 178.9299 -0.0868 179.7246 179.8558 -0.3327 0.2131 -179.8301 -179.8109 0.1459 179.754 0.163 -0.0209 -179.6119 0.7314 -179.6744 -178.8577 0.7365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 198 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= 11325 NPrTT= 59130 LenC2= 9705 LenP2D= 31532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.44D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00635 0.00764 0.00960 0.01008 0.01489 0.01659 0.01806 0.01812 0.01950 0.01965 0.02015 0.02019 0.02023 0.02029 0.02041 0.02048 0.02132 0.02145 0.02195 0.02197 0.02241 0.02262 0.03478 0.05203 0.06422 0.07330 0.07361 0.09447 0.09860 0.10015 0.11521 0.11570 0.11793 0.11825 0.12774 0.14970 0.15964 0.15999 0.16000 0.16004 0.16045 0.19901 0.22450 0.22464 0.23447 0.23556 0.23842 0.24116 0.24563 0.24634 0.24806 0.24982 0.25001 0.25007 0.27448 0.28785 0.31268 0.31723 0.32479 0.32792 0.33014 0.33857 0.33889 0.33896 0.33919 0.33920 0.34173 0.34367 0.34713 0.35205 0.35238 0.35381 0.35420 0.35586 0.36172 0.38273 0.38643 0.40551 0.40952 0.41954 0.42590 0.44798 0.44998 0.45111 0.45239 0.47107 0.47664 0.48145 0.48265 0.49379 0.51138 0.89982 RFO step: Lambda=-1.73643474D-07. 1 2 3 0.00119316 0.00000156 0.00000000 0.00000054 0.00000012 0.00000012 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 A58 A59 A60 A61 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 2.67886 2.81395 2.68017 2.81100 2.67992 2.80708 2.66279 2.82009 2.39883 2.89542 2.90713 2.08816 2.08785 2.69512 2.68105 2.82964 2.70559 2.69031 2.63878 2.66409 2.06803 2.63919 2.62968 2.67064 2.68523 2.06980 2.06258 2.64506 2.06508 2.67286 2.06788 2.06459 2.08571 2.08574 2.08482 2.08456 1.84221 1.84195 1.84547 1.84502 1.95758 1.91831 1.92014 1.84994 1.93544 1.87966 2.09624 2.09138 2.09542 2.12979 2.05594 2.09743 2.07992 2.11085 2.09233 2.22311 1.92905 2.13103 2.04951 2.12328 2.11030 1.92988 2.23114 2.12216 2.22529 1.92481 2.13309 2.12695 2.07769 2.07855 2.04324 2.13245 2.10733 1.93183 2.22452 2.12683 2.04132 2.11898 2.12289 2.13003 2.04943 2.10372 2.03574 2.11834 2.12910 1.88168 1.90132 1.90118 1.90283 1.90302 1.97176 1.87763 1.90671 1.90606 1.89841 1.89819 1.97442 3.13848 0.00000 0.00081 -2.06179 2.06355 0.00132 -3.13598 -0.00130 2.06032 -2.06286 3.14075 -0.00279 0.00514 -2.05285 2.06253 0.00399 -3.13837 -0.00560 2.05775 -2.06807 2.26195 -0.89827 -1.96799 1.15498 0.09896 -3.06126 1.73912 -1.38878 -0.35444 2.80085 -2.38964 0.76565 3.12267 -0.00385 -0.00025 -3.12678 -3.12305 0.01602 -0.00008 3.13899 -3.10179 0.02585 0.04800 -3.10754 -3.13109 0.02916 0.00212 -3.12083 3.13055 -0.00935 -0.00300 3.14029 -3.13693 -0.01029 0.00123 3.12787 -0.00086 3.13676 -3.13954 -0.00192 3.13838 -0.00176 0.00149 -3.13865 3.13968 -0.02028 0.00024 3.12347 -0.00079 3.14152 3.13898 -0.00190 -0.00053 3.13961 -3.13960 0.00054 -3.13969 0.00084 0.00106 3.14159 0.00136 -3.13917 3.14120 0.00068 0.00003 0.00001 0.00004 0.00003 0.00005 0.00000 0.00005 0.00003 0.00000 -0.00006 0.00010 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00012 -0.00002 -0.00001 -0.00005 -0.00007 0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 0.00005 0.00003 0.00003 -0.00001 0.00007 -0.00003 -0.00011 0.00010 -0.00001 -0.00002 -0.00004 -0.00001 0.00014 0.00003 -0.00002 -0.00004 -0.00005 0.00005 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0.00014 0.00017 -0.00017 -0.00015 -0.00128 -0.00143 -0.00104 -0.00120 0.00025 0.00050 0.00000 0.00026 -0.00020 -0.00010 0.00004 0.00014 0.00002 -0.00020 0.00006 -0.00016 -0.00003 0.00000 -0.00007 -0.00003 -0.00005 0.00005 -0.00010 0.00000 0.00027 0.00002 0.00002 -0.00023 -0.00001 -0.00030 0.00021 -0.00009 0.00020 0.00010 0.00017 0.00007 -0.00023 -0.00033 0.00013 0.00002 -0.00010 0.00000 -0.00020 -0.00010 2.67887 2.81397 2.68019 2.81107 2.68001 2.80706 2.66285 2.82021 2.39873 2.89512 2.90753 2.08812 2.08787 2.69511 2.68110 2.82988 2.70560 2.69025 2.63874 2.66404 2.06809 2.63919 2.62967 2.67057 2.68529 2.06980 2.06257 2.64504 2.06510 2.67296 2.06785 2.06461 2.08580 2.08578 2.08485 2.08465 1.84214 1.84188 1.84542 1.84492 1.95830 1.91831 1.92035 1.84947 1.93476 1.87983 2.09645 2.09129 2.09529 2.12987 2.05586 2.09743 2.08010 2.11071 2.09229 2.22303 1.92911 2.13104 2.04961 2.12312 2.11035 1.92990 2.23117 2.12211 2.22521 1.92483 2.13315 2.12698 2.07789 2.07832 2.04323 2.13241 2.10738 1.93190 2.22451 2.12678 2.04134 2.11906 2.12278 2.13000 2.04966 2.10352 2.03578 2.11845 2.12896 1.88175 1.90137 1.90125 1.90292 1.90309 1.97142 1.87771 1.90678 1.90620 1.89849 1.89817 1.97409 3.13803 -0.00049 0.00162 -2.06115 2.06453 0.00187 -3.13548 -0.00213 2.05965 -2.06385 3.14139 -0.00192 0.00377 -2.05440 2.06125 0.00313 -3.13891 -0.00423 2.05930 -2.06689 2.26287 -0.89766 -1.96719 1.15546 0.10008 -3.06045 1.74067 -1.38707 -0.35300 2.80245 -2.38778 0.76766 3.12239 -0.00391 -0.00022 -3.12652 -3.12291 0.01618 -0.00025 3.13885 -3.10307 0.02442 0.04696 -3.10874 -3.13084 0.02966 0.00212 -3.12057 3.13036 -0.00945 -0.00296 3.14042 -3.13691 -0.01049 0.00129 3.12771 -0.00089 3.13676 -3.13961 -0.00195 3.13833 -0.00172 0.00140 -3.13864 3.13995 -0.02026 0.00027 3.12324 -0.00079 3.14122 3.13918 -0.00199 -0.00033 3.13971 -3.13942 0.00061 -3.13991 0.00052 0.00118 -3.14157 0.00126 -3.13917 3.14100 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000020 0.004437 0.001194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.983649e-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 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 10 10 11 12 13 13 14 14 15 16 17 18 18 19 20 20 21 21 10 20 12 20 13 21 16 21 9 7 9 22 23 11 14 9 15 18 11 12 24 17 15 16 17 25 26 19 27 19 28 29 30 31 32 33 1.4176 1.4891 1.4183 1.4875 1.4182 1.4854 1.4091 1.4923 1.2694 1.5322 1.5384 1.105 1.1048 1.4262 1.4187 1.4974 1.4317 1.4237 1.3964 1.4098 1.0944 1.3966 1.3916 1.4132 1.421 1.0953 1.0915 1.3997 1.0928 1.4144 1.0943 1.0925 1.1037 1.1037 1.1032 1.1031 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 10 12 13 16 7 7 7 9 9 22 6 6 11 9 9 15 5 5 6 1 1 11 7 7 10 2 2 10 3 3 15 7 7 17 8 8 13 4 4 13 12 12 14 8 8 19 16 16 18 1 1 1 2 2 30 3 3 3 4 4 32 1 2 3 4 6 6 6 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 20 20 20 21 21 21 21 21 21 20 20 21 21 9 22 23 22 23 23 11 14 14 15 18 18 6 8 8 11 12 12 10 24 24 10 17 17 15 16 16 17 25 25 13 26 26 13 19 19 14 27 27 19 28 28 18 29 29 2 30 31 30 31 31 4 32 33 32 33 33 105.551 105.5361 105.7378 105.7119 112.1608 109.9112 110.0159 105.9938 110.8924 107.6968 120.1058 119.827 120.0586 122.0277 117.7968 120.1739 119.1707 120.9429 119.8816 127.3747 110.5263 122.0988 117.428 121.6549 120.9114 110.5741 127.8348 121.5906 127.4996 110.2835 122.2169 121.8651 119.0428 119.092 117.0693 122.1806 120.7414 110.6857 127.4557 121.8585 116.9589 121.4086 121.6324 122.0419 117.4236 120.5345 116.6394 121.3721 121.9885 107.8124 108.9374 108.9297 109.0241 109.0348 112.9738 107.5801 109.2462 109.209 108.7709 108.7585 113.1257 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 10 10 10 20 20 12 12 12 21 21 13 13 13 21 21 16 16 16 9 9 22 22 23 23 7 7 22 22 23 23 6 6 14 14 6 6 11 11 15 15 18 18 9 9 18 18 9 9 15 15 1 1 12 12 1 1 11 11 2 2 10 10 3 3 16 16 3 3 15 15 7 7 25 25 4 4 13 13 8 8 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 10 10 20 20 20 12 12 20 20 20 13 13 21 21 21 16 16 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 14 14 14 14 9 9 9 9 15 15 15 15 18 18 18 18 11 11 11 11 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 11 12 2 30 31 10 17 1 30 31 15 16 4 32 33 13 19 3 32 33 11 14 11 14 11 14 5 8 5 8 5 8 10 24 10 24 17 25 17 25 5 6 5 6 13 26 13 26 19 28 19 28 7 24 7 24 2 17 2 17 14 27 14 27 8 26 8 26 4 19 4 19 12 27 12 27 18 29 18 29 16 29 16 179.8219 0.0 0.0463 -118.1317 118.2328 0.0759 -179.6787 -0.0744 118.0479 -118.1933 179.9516 -0.1599 0.2947 -117.6198 118.1742 0.2285 -179.8155 -0.3209 117.9007 -118.4915 129.6 -51.4671 -112.7574 66.1755 5.6697 -175.3974 99.6441 -79.571 -20.3081 160.4768 -136.9161 43.8688 178.9158 -0.2207 -0.0146 -179.1511 -178.9378 0.9176 -0.0044 179.851 -177.7197 1.4812 2.7501 -178.049 -179.398 1.6705 0.1213 -178.8102 179.3675 -0.5356 -0.1718 179.9251 -179.7328 -0.5895 0.0704 179.2136 -0.0493 179.7231 -179.8823 -0.1099 179.8159 -0.101 0.0856 -179.8313 179.8902 -1.162 0.0139 178.9617 -0.0452 179.996 179.8502 -0.1086 -0.0303 179.8864 -179.8856 0.0311 -179.891 0.0484 0.0605 -180.0001 0.0777 -179.8612 179.9777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 AuxInfo=1/0/N:14,18,17,19,6,11,15,20,21,7,8,9,12,16,10,13,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;;s5s6s8;s1;s7s10;s2s10;s3;s7;s8s13;s4s13;s12s14;s8;s16s18;s1s2;s3s4;s6;s6;s11;s14;s15;s17;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373678 0.000000 6.423934 7.574149 0.000000 8.606645 9.506121 2.373355 0.000000 6.875809 6.907341 6.015835 6.339647 0.000000 4.988738 5.637702 5.367192 6.471657 2.379126 0.000000 3.708067 4.136827 5.503389 6.967600 3.230573 1.501958 0.000000 6.345436 6.925706 3.707558 4.125671 2.365265 2.584162 3.372201 0.000000 6.027273 6.395548 5.005220 5.619777 1.212261 1.521714 2.504124 1.494124 0.000000 1.387533 2.307184 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5.268638 7.106012 0.000000 7.636229 7.949847 4.183685 3.746307 2.819720 3.910818 4.626612 1.423650 2.501432 6.483161 5.527275 6.700541 2.780571 4.931553 2.475005 2.394808 6.028295 0.000000 8.282005 8.684741 3.651657 2.518657 4.234016 5.108409 5.706916 2.482736 3.823400 7.271968 6.399913 7.542498 2.458583 6.052638 2.893943 1.399707 7.006496 1.414417 0.000000 1.489079 1.487515 7.622180 9.429397 7.874385 6.131772 4.673192 7.335561 7.066427 2.314905 3.684085 2.313954 7.540820 4.658231 6.786047 8.661420 3.684967 8.487743 9.120596 0.000000 7.921016 8.968389 1.485443 1.492330 7.060563 6.694909 6.917306 4.667929 6.107167 7.483466 6.836046 8.147136 2.315266 7.633612 3.679562 2.313326 8.241609 4.652037 3.686457 8.850334 0.000000 5.676202 6.201849 6.482559 7.563037 2.491561 1.105006 2.172979 3.480778 2.127074 4.414636 3.237007 4.810803 5.441779 2.897438 4.062893 6.214339 4.228183 4.608553 5.903888 6.667927 7.730726 0.000000 5.083129 6.178465 4.975944 6.382190 3.236264 1.104844 2.174195 2.827123 2.190793 4.024658 2.635393 4.839907 4.138464 3.461688 2.806712 5.155228 4.654508 4.185550 5.213277 6.318267 6.312328 1.784363 0.000000 2.825338 4.495572 5.107355 7.071765 5.119714 2.796945 2.206771 4.334590 4.022602 2.171991 1.094355 3.447008 4.782761 3.466043 3.696501 6.081568 3.977555 5.742273 6.521312 4.217341 6.578916 3.481291 2.410420 0.000000 5.278648 4.683454 6.875616 7.636332 2.780898 2.737957 2.172848 3.853961 2.814247 3.875289 3.450509 3.396957 5.780096 1.095291 4.588569 6.323079 2.175371 4.638444 5.865474 5.694895 7.957599 2.860920 3.803455 4.366605 0.000000 4.829428 6.024646 2.819083 4.483924 4.088370 2.691375 2.933701 2.214890 2.828529 4.003470 2.926103 4.861217 2.163456 4.028594 1.091471 3.443593 4.906397 3.476617 3.985122 6.022160 4.208146 3.758466 2.251439 2.673991 4.524642 0.000000 4.498997 2.842240 7.898489 8.854717 5.255440 4.753848 3.476249 5.775845 5.092089 3.444825 3.976177 2.176096 7.098288 2.200485 6.103859 7.738201 1.092794 6.553189 7.522434 4.229150 8.963527 5.006021 5.622894 5.070290 2.526781 5.858576 0.000000 8.257287 8.355768 5.277855 4.679595 2.437931 4.183067 4.971749 2.158520 2.649599 7.009530 6.065166 7.077616 3.874050 5.072433 3.447882 3.400219 6.218022 1.094273 2.184195 9.037116 5.696462 4.661770 4.640277 6.380902 4.548152 4.361515 6.617656 0.000000 9.302721 9.577394 4.500876 2.831510 4.894141 6.076015 6.691133 3.479313 4.699263 8.280218 7.445402 8.461977 3.452303 6.919723 3.986416 2.178309 7.847718 2.198056 1.092535 10.078910 4.227524 6.799743 6.234598 7.602843 6.626285 5.077506 8.267044 2.549189 0.000000 2.121861 2.121606 8.594891 10.469484 8.610475 6.781731 5.353633 8.233264 7.843227 3.043101 4.348276 3.042547 8.523838 5.339310 7.709921 9.680510 4.349717 9.431251 10.124587 1.103712 9.859939 7.190750 6.946960 4.803020 6.355358 6.887329 4.818538 9.945291 11.097538 0.000000 2.121773 2.121754 7.497707 9.276104 8.450564 6.792807 5.357523 7.663386 7.592606 3.043765 4.350357 3.043713 7.567367 5.343883 6.997769 8.650306 4.353489 8.736860 9.214526 1.103726 8.619897 7.443183 6.934173 4.809559 6.361350 6.290618 4.823229 9.357040 10.140538 1.840472 0.000000 7.930363 8.866809 2.122280 2.122207 7.715076 7.312840 7.327327 5.347863 6.764160 7.609272 7.152554 8.193102 3.042367 7.933627 4.344104 3.037294 8.367680 5.329908 4.345923 8.722001 1.103240 8.385196 6.999178 6.969902 8.313337 4.795014 9.030334 6.354175 4.810503 9.753409 8.360963 0.000000 8.624719 9.853728 2.121701 2.121943 7.727084 7.301091 7.653422 5.352329 6.764997 8.246301 7.521704 9.017652 3.045888 8.483234 4.347813 3.041301 9.153445 5.335651 4.351285 9.640249 1.103101 8.296836 6.790243 7.131672 8.812180 4.804628 9.924246 6.360273 4.815565 10.610965 9.421405 1.841171 0.000000 0.4849967 0.1694471 0.1383146 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= 229 229 229 229 229 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 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= 11325 NPrTT= 59130 LenC2= 9694 LenP2D= 31382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.72D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -991.428235091304 -991.421323164992 0.006911926311 -991.640132361398 -0.218809196406 -991.680580714879 -0.040448353480 -991.710759733565 -0.030179018687 -991.713725912678 -0.002966179112 -991.714200451649 -0.000474538972 -991.714235402137 -0.000034950488 -991.714245127462 -0.000009725325 -991.714245704031 -0.000000576569 -991.714246135519 -0.000000431488 -991.714246208358 -0.000000072839 -991.714246601669 -0.000000393311 -991.714246620939 -0.000000019269 -991.714246621822 -0.000000000883 -991.714246622051 -0.000000000229 -991.714246622088 -0.000000000037 -991.714246622085 0.000000000003 -991.714246622 18 9.882048405354e+02 -5.435088018091e+03 1.896316429819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.59401319e-01 6.55508843e-01 1.23381935e+00 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001989943 0.014330297 0.009334659 -0.011792445 -0.010712369 0.004410266 -0.008209511 0.006618636 0.011002796 0.016438098 -0.004586889 0.002890131 -0.008043450 -0.052603005 -0.060302596 0.001081898 0.017659845 -0.014126641 0.003515754 0.009814918 0.003355964 -0.012582218 0.001237781 -0.002084491 0.011246958 0.045717548 0.045745271 -0.008696280 -0.017102945 -0.004306303 0.002566132 -0.001807238 -0.003906605 0.010605666 0.015112393 0.000658391 0.012776266 -0.007483714 -0.008789294 -0.001955336 -0.011909319 -0.007074660 -0.004429551 0.004642711 -0.000742377 -0.017637023 0.007955379 0.004727915 0.000359462 -0.005897084 -0.005497239 0.010311069 -0.009115244 -0.010329940 0.000667987 -0.003757183 -0.009100338 -0.003852749 0.001726533 0.005563288 0.003243314 0.001028624 0.006583848 0.004374204 -0.005301605 0.002812144 -0.001571768 -0.003440533 0.002927802 0.002733971 0.004675153 0.000501733 0.001101380 0.000365462 -0.000842720 -0.001247497 0.000610340 0.000915987 -0.002453926 -0.003129737 0.000042486 -0.002243439 0.001038060 0.000466015 0.003709408 -0.001238851 -0.000691977 -0.003923785 0.001209073 0.006740324 -0.004956619 0.001992890 0.005812030 0.003814903 0.002111107 0.006284027 0.003059186 0.000238963 0.007020105 0.060302596 0.012437288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -991.728756423815 -991.728819899625 -0.000063475810 -991.728818594972 0.000001304653 -991.728854779147 -0.000036184174 -991.728854904141 -0.000000124994 -991.728855018502 -0.000000114362 -991.728855261242 -0.000000242740 -991.728855280383 -0.000000019141 -991.728855280919 -0.000000000536 -991.728855281193 -0.000000000274 -991.728855281192 0.000000000001 -991.728855281 11 9.871862534161e+02 -5.399652942626e+03 1.879257395057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.828809 -18.823908 -18.814364 -18.813387 -18.752270 -10.031239 -10.020968 -9.990584 -9.989315 -9.984806 -9.973857 -9.971992 -9.930840 -9.929146 -9.929045 -9.927582 -9.921213 -9.918782 -9.917921 -9.912469 -9.908445 -1.044617 -1.030988 -0.961440 -0.948007 -0.947186 -0.803299 -0.793684 -0.729061 -0.711781 -0.703224 -0.691740 -0.662953 -0.637432 -0.612645 -0.586865 -0.578185 -0.569114 -0.555498 -0.517784 -0.476549 -0.475425 -0.475099 -0.473889 -0.468043 -0.464005 -0.452500 -0.434173 -0.418167 -0.417229 -0.404999 -0.403295 -0.389264 -0.377249 -0.369825 -0.367842 -0.359307 -0.354247 -0.347638 -0.334876 -0.331460 -0.331245 -0.324881 -0.322796 -0.320159 -0.318205 -0.310207 -0.282347 -0.274276 -0.238397 -0.225693 -0.203829 -0.199536 -0.184198 -0.096780 -0.050253 -0.041949 -0.032475 -0.005104 0.012358 0.023206 0.037706 0.047518 0.055499 0.067386 0.089120 0.093062 0.094505 0.099861 0.100820 0.117934 0.124573 0.135370 0.139832 0.150133 0.155840 0.162647 0.166888 0.171664 0.172516 0.175247 0.180923 0.190902 0.191839 0.212148 0.218601 0.224463 0.226891 0.233498 0.236287 0.237914 0.242142 0.249639 0.259461 0.272351 0.280106 0.282827 0.293980 0.301205 0.307657 0.312928 0.317357 0.323036 0.331075 0.340520 0.342179 0.347415 0.352982 0.356498 0.361166 0.365417 0.377946 0.380273 0.387016 0.392303 0.401511 0.403589 0.407163 0.410069 0.416126 0.424853 0.433257 0.440946 0.447996 0.459318 0.464556 0.479027 0.494785 0.503761 0.517119 0.523292 0.536341 0.540515 0.561069 0.577765 0.598073 0.603923 0.611810 0.614577 0.633334 0.644344 0.655478 0.689486 0.714988 0.730423 0.743089 0.750175 0.753312 0.761178 0.785662 0.794834 0.802433 0.812265 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O 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 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 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 1.13241 0.85926 0.95382 0.90939 1.13702 1.16837 1.10010 0.31908 0.38477 0.30657 1.13241 0.85926 0.95387 0.90922 1.20019 1.13698 1.06850 0.39439 0.34242 0.26729 1.13241 0.85925 0.95400 0.90925 1.10398 1.23043 1.07198 0.29675 0.41984 0.28768 1.13242 0.85924 0.95532 0.90849 1.18296 1.19437 1.02728 0.38826 0.37463 0.23010 1.13254 0.85915 0.97523 0.86778 1.21806 1.09079 1.05590 0.42027 0.33805 0.26637 1.17421 0.81409 0.72002 0.72942 0.87402 0.89521 0.93177 0.13390 0.17678 0.23623 1.17440 0.81407 0.75308 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0.15354 0.19362 0.06131 1.17463 0.81399 0.77765 0.61923 0.88297 0.71798 0.88965 0.13074 0.08629 0.10846 1.17463 0.81398 0.77826 0.62250 0.79368 0.83352 0.86358 0.10074 0.13156 0.09124 0.50609 0.23177 0.51188 0.26112 0.51184 0.23182 0.51272 0.22315 0.51192 0.22273 0.51086 0.23760 0.50846 0.20804 0.51018 0.23235 0.51458 0.24818 0.51460 0.24838 0.51390 0.24344 0.51400 0.24388 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.270793 -0.264526 -0.265570 -0.253080 -0.224122 -0.685661 0.564064 0.373216 0.105571 0.200665 -0.561122 0.158200 0.191245 -0.379696 -0.456193 0.165971 -0.323570 -0.364507 -0.331311 -0.201586 -0.203687 0.262135 0.226994 0.256336 0.264128 0.265346 0.251542 0.283499 0.257470 0.237240 0.237024 0.242652 0.242126 0.00000 4.04189684e-01 4.69467854e-01 1.42055992e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0273 1.1933 3.6107 3.9391 -106.9264 -119.3219 -120.8825 -0.4949 1.8495 -1.2980 8.7838 -3.6116 -5.1722 -0.4949 1.8495 -1.2980 -2.7618 -23.3633 114.2172 4.4772 13.5056 69.0511 -4.2955 4.7226 -12.1590 2.0908 -6683.4687 -710.4806 -2215.5036 223.8652 73.2306 288.3939 -170.5834 171.5735 -231.6882 -1268.8376 -1218.0149 -496.4355 108.0982 54.2977 76.6333 0 -991.7288553 9.907E-9 4.021E-5 6.5305681,-2.6851591,-3.845409,-0.367909,1.3750318,-0.9650074 C01 [X(C16H12O5)] 0.4041897 0.4694679 1.4205599 @ 0.000020056 0.000047815 0.000037792 -0.000030679 -0.000052618 0.000022531 -0.000027483 0.000024111 0.000070746 0.000058068 -0.000060826 0.000031234 0.000025742 -0.000013661 0.000010274 -0.000177889 0.000035680 0.000097823 0.000063373 0.000097516 -0.000035965 0.000034925 -0.000023253 0.000039394 0.000046914 0.000003399 -0.000100375 -0.000026214 -0.000062208 -0.000034113 -0.000033005 -0.000028860 0.000011382 0.000030580 0.000058137 -0.000010690 0.000045953 -0.000063463 -0.000070146 0.000002630 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AuxInfo=1/0/N:14,18,17,19,6,11,15,20,21,7,8,9,12,16,10,13,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;;s5s6s8;s1;s7s10;s2s10;s3;s7;s8s13;s4s13;s12s14;s8;s16s18;s1s2;s3s4;s6;s6;s11;s14;s15;s17;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000231157 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:14,18,17,19,6,11,15,20,21,7,8,9,12,16,10,13,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;;s5s6s8;s1;s7s10;s2s10;s3;s7;s8s13;s4s13;s12s14;s8;s16s18;s1s2;s3s4;s6;s6;s11;s14;s15;s17;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12611.inp" -scrdir="/scratch/" chk=000231157-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231157 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000253 0.000071 0.159126 0.029565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.817856e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1541.4804879925 234 552 234 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 272.16819999999984 AuxInfo=1/0/N:14,18,17,19,6,11,15,20,21,7,8,9,12,16,10,13,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;;s5s6s8;s1;s7s10;s2s10;s3;s7;s8s13;s4s13;s12s14;s8;s16s18;s1s2;s3s4;s6;s6;s11;s14;s15;s17;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405248 0.000000 6.587887 7.791740 0.000000 8.557942 9.319223 2.402642 0.000000 7.075959 7.133386 6.165700 6.435585 0.000000 5.081603 5.738387 5.426985 6.592903 2.425222 0.000000 3.770167 4.207153 5.601926 6.960559 3.354058 1.532188 0.000000 6.376467 6.906631 3.769249 4.192749 2.410033 2.627564 3.350411 0.000000 6.135299 6.510973 5.073638 5.690079 1.269406 1.538386 2.548031 1.497383 0.000000 1.417593 2.324713 6.134928 7.901201 5.707095 3.825207 2.412187 5.227825 4.837371 0.000000 2.522433 3.650668 5.423611 7.179397 4.689986 2.563948 1.426198 4.172813 3.713482 1.396383 0.000000 2.323473 1.418283 6.912830 8.391131 5.748603 4.335219 2.803380 5.608707 5.116898 1.409776 2.455502 0.000000 6.526121 7.466708 1.418151 2.321565 4.818178 4.415986 4.762724 2.408245 3.803597 5.784981 4.928491 6.417374 0.000000 4.184187 3.764132 6.447324 7.516051 3.428658 2.553988 1.418748 3.922743 3.049895 2.780073 2.464525 2.401868 5.517184 0.000000 5.711890 6.627440 2.519983 3.642191 3.710013 3.025675 3.458419 1.431737 2.562407 4.794405 3.776510 5.441373 1.391567 4.314283 0.000000 7.756920 8.436216 2.323352 1.409090 5.029218 5.273319 5.725526 2.797661 4.293351 6.934695 6.111553 7.385171 1.413240 6.267778 2.455732 0.000000 3.646612 2.528235 7.081623 8.235874 4.783541 3.875770 2.482042 5.078423 4.405504 2.449641 2.883396 1.396598 6.327070 1.420960 5.268638 7.106011 0.000000 7.636229 7.949847 4.183685 3.746307 2.819720 3.910818 4.626612 1.423651 2.501432 6.483161 5.527276 6.700541 2.780571 4.931553 2.475005 2.394808 6.028294 0.000000 8.282004 8.684741 3.651658 2.518657 4.234016 5.108409 5.706916 2.482736 3.823400 7.271968 6.399914 7.542498 2.458583 6.052638 2.893943 1.399708 7.006496 1.414416 0.000000 1.489080 1.487515 7.622180 9.429397 7.874385 6.131773 4.673193 7.335561 7.066427 2.314905 3.684084 2.313954 7.540820 4.658231 6.786047 8.661420 3.684968 8.487744 9.120597 0.000000 7.921016 8.968389 1.485443 1.492329 7.060562 6.694910 6.917306 4.667929 6.107167 7.483467 6.836047 8.147137 2.315266 7.633612 3.679562 2.313325 8.241609 4.652036 3.686457 8.850335 0.000000 5.676202 6.201849 6.482559 7.563037 2.491560 1.105006 2.172979 3.480778 2.127074 4.414636 3.237008 4.810804 5.441779 2.897438 4.062894 6.214339 4.228183 4.608553 5.903888 6.667928 7.730726 0.000000 5.083129 6.178464 4.975944 6.382190 3.236263 1.104844 2.174195 2.827122 2.190792 4.024659 2.635393 4.839907 4.138464 3.461687 2.806712 5.155228 4.654507 4.185551 5.213278 6.318268 6.312328 1.784363 0.000000 2.825337 4.495571 5.107355 7.071765 5.119714 2.796946 2.206771 4.334590 4.022602 2.171991 1.094355 3.447008 4.782761 3.466043 3.696501 6.081567 3.977555 5.742273 6.521312 4.217342 6.578916 3.481291 2.410420 0.000000 5.278648 4.683454 6.875616 7.636332 2.780898 2.737957 2.172848 3.853961 2.814248 3.875289 3.450509 3.396957 5.780096 1.095291 4.588570 6.323079 2.175370 4.638444 5.865474 5.694896 7.957599 2.860920 3.803455 4.366604 0.000000 4.829427 6.024645 2.819082 4.483923 4.088370 2.691375 2.933701 2.214890 2.828529 4.003471 2.926104 4.861217 2.163455 4.028594 1.091471 3.443592 4.906397 3.476617 3.985122 6.022161 4.208146 3.758467 2.251439 2.673992 4.524643 0.000000 4.498996 2.842240 7.898489 8.854717 5.255439 4.753847 3.476249 5.775844 5.092089 3.444824 3.976177 2.176096 7.098287 2.200484 6.103858 7.738201 1.092794 6.553189 7.522434 4.229151 8.963527 5.006021 5.622893 5.070289 2.526780 5.858576 0.000000 8.257286 8.355768 5.277855 4.679595 2.437930 4.183067 4.971749 2.158520 2.649599 7.009530 6.065166 7.077616 3.874050 5.072433 3.447882 3.400219 6.218022 1.094273 2.184195 9.037116 5.696462 4.661769 4.640277 6.380902 4.548152 4.361515 6.617656 0.000000 9.302720 9.577393 4.500876 2.831510 4.894141 6.076016 6.691133 3.479314 4.699263 8.280218 7.445403 8.461978 3.452303 6.919723 3.986417 2.178309 7.847718 2.198056 1.092535 10.078911 4.227523 6.799743 6.234598 7.602843 6.626285 5.077506 8.267044 2.549189 0.000000 2.121861 2.121607 8.594891 10.469484 8.610475 6.781731 5.353633 8.233264 7.843227 3.043101 4.348276 3.042547 8.523837 5.339310 7.709920 9.680510 4.349718 9.431251 10.124587 1.103711 9.859939 7.190751 6.946960 4.803019 6.355358 6.887328 4.818538 9.945291 11.097538 0.000000 2.121773 2.121754 7.497708 9.276104 8.450564 6.792808 5.357524 7.663386 7.592607 3.043765 4.350357 3.043713 7.567367 5.343884 6.997769 8.650306 4.353490 8.736860 9.214526 1.103726 8.619898 7.443184 6.934173 4.809559 6.361350 6.290618 4.823229 9.357040 10.140538 1.840472 0.000000 7.930363 8.866809 2.122280 2.122207 7.715076 7.312840 7.327327 5.347863 6.764161 7.609272 7.152554 8.193102 3.042368 7.933627 4.344104 3.037294 8.367680 5.329908 4.345924 8.722001 1.103241 8.385196 6.999178 6.969903 8.313337 4.795014 9.030334 6.354175 4.810503 9.753408 8.360963 0.000000 8.624719 9.853728 2.121701 2.121943 7.727084 7.301091 7.653421 5.352329 6.764997 8.246301 7.521704 9.017652 3.045889 8.483234 4.347813 3.041300 9.153445 5.335650 4.351286 9.640249 1.103101 8.296835 6.790243 7.131672 8.812180 4.804628 9.924246 6.360273 4.815565 10.610964 9.421405 1.841171 0.000000 C16H12O5 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 0 272.16819999999984 AuxInfo=1/0/N:14,18,17,19,6,11,15,20,21,7,8,9,12,16,10,13,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;;s5s6s8;s1;s7s10;s2s10;s3;s7;s8s13;s4s13;s12s14;s8;s16s18;s1s2;s3s4;s6;s6;s11;s14;s15;s17;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4849967 0.1694471 0.1383146 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= 11325 NPrTT= 59130 LenC2= 9694 LenP2D= 31382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.72D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -991.460095976053 -991.416772402558 0.043323573495 -991.644053436687 -0.227281034129 -991.664948666841 -0.020895230154 -991.723132282190 -0.058183615349 -991.727934176462 -0.004801894272 -991.728856467575 -0.000922291113 -991.728930752325 -0.000074284750 -991.728953466529 -0.000022714205 -991.728846769462 0.000106697067 -991.728846916590 -0.000000147128 -991.728847383255 -0.000000466665 -991.728847670886 -0.000000287631 -991.728847737806 -0.000000066921 -991.728847739389 -0.000000001583 -991.728847739632 -0.000000000243 -991.728847739659 -0.000000000028 -991.728847739695 -0.000000000036 -991.728847740 18 9.871861618492e+02 -5.399653119798e+03 1.879257622217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500020. 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= 27495 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= 1.18D-14 1.00D-09 XBig12= 5.81D+02 1.31D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.13D+02 3.36D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.71D+00 1.05D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.10D-03 4.11D-03. 87 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 3.34D-07 5.30D-05. 17 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.12D-11 3.06D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.07D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 503 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.209 1.766 215.919 -4.006 -12.264 130.155 385.259 -6.044 480.441 -15.422 -50.237 270.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2636.100S Wed Jan 3 17:54:04 2018 -18.82881 -18.82391 -18.81436 -18.81338 -18.75227 -10.03124 -10.02097 -9.99059 -9.98932 -9.98481 -9.97385 -9.97199 -9.93084 -9.92915 -9.92905 -9.92759 -9.92121 -9.91878 -9.91792 -9.91247 -9.90844 -1.04462 -1.03098 -0.96144 -0.94801 -0.94718 -0.80330 -0.79368 -0.72906 -0.71178 -0.70322 -0.69174 -0.66295 -0.63743 -0.61264 -0.58686 -0.57818 -0.56911 -0.55550 -0.51778 -0.47655 -0.47543 -0.47510 -0.47389 -0.46804 -0.46400 -0.45250 -0.43417 -0.41817 -0.41723 -0.40500 -0.40329 -0.38926 -0.37725 -0.36982 -0.36784 -0.35931 -0.35425 -0.34764 -0.33487 -0.33146 -0.33124 -0.32488 -0.32279 -0.32016 -0.31820 -0.31021 -0.28234 -0.27427 -0.23839 -0.22569 -0.20383 -0.19953 -0.18420 -0.09678 -0.05025 -0.04195 -0.03247 -0.00510 0.01236 0.02321 0.03772 0.04753 0.05550 0.06739 0.08914 0.09307 0.09451 0.09986 0.10082 0.11794 0.12458 0.13538 0.13984 0.15014 0.15584 0.16265 0.16689 0.17167 0.17251 0.17525 0.18092 0.19090 0.19185 0.21215 0.21877 0.22448 0.22693 0.23351 0.23632 0.23792 0.24214 0.24968 0.25947 0.27237 0.28011 0.28284 0.29398 0.30121 0.30767 0.31293 0.31739 0.32309 0.33110 0.34052 0.34220 0.34742 0.35300 0.35651 0.36121 0.36543 0.37796 0.38028 0.38705 0.39231 0.40150 0.40362 0.40716 0.41009 0.41614 0.42482 0.43326 0.44091 0.44799 0.45934 0.46460 0.47900 0.49478 0.50377 0.51715 0.52325 0.53633 0.54053 0.56109 0.57779 0.59812 0.60394 0.61182 0.61458 0.63336 0.64437 0.65549 0.68949 0.71500 0.73042 0.74308 0.75017 0.75334 0.76117 0.78568 0.79484 0.80245 0.81226 0.81511 0.81820 0.82555 0.83263 0.83478 0.87006 0.90987 0.91327 0.93106 0.94435 0.94669 0.95764 0.97090 0.99632 0.99942 1.02659 1.03446 1.04720 1.05259 1.06589 1.06957 1.09396 1.13012 1.14493 1.15497 1.16475 1.17931 1.18438 1.21810 1.23697 1.32011 1.35484 1.38141 1.43503 1.44472 1.69596 1.73181 1.74318 1.74630 1.75349 22.24643 22.32909 22.44075 22.45178 22.49445 22.52660 22.54558 22.56277 22.57667 22.61908 22.65893 22.66029 22.69595 22.70452 22.76712 22.77490 41.51317 41.52600 41.52723 41.53976 41.55918 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.270842 -0.264545 -0.265632 -0.253108 -0.224162 -0.685574 0.563939 0.373018 0.105631 0.200751 -0.561184 0.158113 0.191273 -0.379481 -0.456065 0.165903 -0.323542 -0.364500 -0.331220 -0.201604 -0.203584 0.262144 0.226978 0.256356 0.264087 0.265322 0.251547 0.283503 0.257452 0.237255 0.237027 0.242572 0.242175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.270842 -0.264545 -0.265632 -0.253108 -0.224162 -0.196452 0.563939 0.373018 0.105631 0.200751 -0.304828 0.158113 0.191273 -0.115394 -0.190743 0.165903 -0.071994 -0.080997 -0.073768 0.272678 0.281162 0.00000 2.69162650e-01 -1.51367282e+00 1.94096251e-01 2.28208654e+02 1.76580530e+00 2.15919216e+02 -4.00606832e+00 -1.22644887e+01 1.30154766e+02 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