Gaussian 09 GINC-KIMIK2022 CBGUSER 000005536 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.1675999999998 0 1 AuxInfo=1/0/N:20,21,22,16,17,18,10,15,11,14,7,12,8,9,13,19,4,5,6,1,2,3/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:44OOOO1OO1C3C3C3CC3C3C3C3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2;;s7s9;s4s7s10;s3s9;s8s13;s10;s1;s2;s3;s5s6s15;s16;s17;s18;s10;s10;s11;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10165.inp" -scrdir="/scratch/" chk=000005536.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005536 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 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 6 7 7 7 8 9 9 10 10 10 10 11 13 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 8 16 9 17 13 18 12 19 44 19 8 11 12 14 11 13 12 15 23 24 25 14 26 19 27 28 20 29 30 21 31 32 22 33 34 35 36 37 38 39 40 41 42 43 1.3629 1.4259 1.3622 1.4262 1.3622 1.4262 1.2289 1.3563 0.981 1.2241 1.3948 1.3949 1.4927 1.3949 1.3949 1.395 1.5207 1.5243 1.0965 1.0964 1.0866 1.3948 1.0871 1.5065 1.0956 1.0956 1.5137 1.0953 1.0973 1.5138 1.0954 1.0973 1.5139 1.0954 1.0972 1.0952 1.095 1.0936 1.0951 1.095 1.0935 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 9 13 19 8 8 11 1 1 7 2 2 11 12 12 12 15 15 23 7 7 9 4 4 7 3 3 9 8 8 13 10 10 10 19 19 27 1 1 1 20 20 29 2 2 2 21 21 31 3 3 3 22 22 33 5 5 6 16 16 16 35 35 36 17 17 17 38 38 39 18 18 18 41 41 42 1 2 3 5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 17 18 44 11 12 12 7 14 14 11 13 13 15 23 24 23 24 24 9 25 25 7 10 10 9 14 14 13 26 26 19 27 28 27 28 28 20 29 30 29 30 30 21 31 32 31 32 32 22 33 34 33 34 34 6 15 15 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.0091 117.0303 117.025 111.9096 120.0025 120.8729 119.1247 120.8829 119.1159 120.0013 119.4571 120.5414 120.0015 112.1822 109.3724 107.8839 108.6306 110.4056 108.2893 119.9973 120.9037 119.0798 119.2365 122.0466 118.7169 120.5496 119.4541 119.9964 120.0011 120.018 119.9723 110.9843 110.3101 109.9357 108.1596 108.6816 108.7085 109.0118 108.9244 111.0785 109.8739 109.1478 108.7932 109.0151 108.915 111.0558 109.8894 109.1588 108.7958 109.0102 108.968 110.9942 109.8566 109.1715 108.829 123.4395 112.567 123.9908 110.576 110.6324 110.9678 106.8817 108.8326 108.836 110.5812 110.6326 110.9624 106.8942 108.8256 108.8308 110.9588 110.5831 110.6309 108.8293 108.8314 106.8935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 8 17 17 9 9 9 18 18 13 13 13 44 44 11 11 12 12 8 8 12 12 8 8 11 11 1 1 7 7 2 2 13 13 2 2 11 11 15 15 23 23 24 24 12 12 12 23 23 23 24 24 24 3 3 9 9 10 10 27 27 28 28 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 8 16 16 16 9 9 17 17 17 13 13 18 18 18 19 19 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 7 14 20 29 30 11 13 21 31 32 9 14 22 33 34 6 15 1 14 1 14 9 25 9 25 4 10 4 10 13 26 13 26 7 25 7 25 3 14 3 14 4 7 4 7 4 7 19 27 28 19 27 28 19 27 28 8 26 8 26 5 6 5 6 5 6 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 -120.0176 60.0014 149.3931 -90.723 29.0874 59.9958 -120.0149 149.3977 -90.7033 29.0903 120.004 -60.0067 -150.6028 89.5094 -30.3213 0.2165 179.6402 -179.9818 -0.001 0.0254 -179.9938 0.0104 178.4009 -179.9967 -1.6062 -29.9057 149.9937 150.1015 -29.9992 179.9765 1.0407 -0.0047 -178.9404 179.9753 1.5555 -0.0141 -178.4339 0.0084 -179.9809 179.9976 0.0084 28.8933 -151.0031 149.495 -30.4014 -92.9242 87.1794 -179.7386 -59.8781 59.9935 59.2314 179.0919 -61.0364 -59.373 60.4876 -179.6408 -179.9884 -1.0522 0.001 178.9372 -177.985 1.435 60.8805 -119.6996 -56.9753 122.4446 -59.8501 58.3653 179.2787 -179.1451 -60.9298 59.9836 61.6373 179.8527 -59.234 -59.8636 58.3707 179.2741 -179.1584 -60.9242 59.9793 61.6048 179.8391 -59.2575 -179.321 59.8132 -58.4204 -59.9841 179.1501 60.9165 59.2813 -61.5846 -179.8181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 13117 LenP2D= 40322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.13D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00175 0.00369 0.00497 0.00578 0.00584 0.00589 0.00838 0.01295 0.01348 0.01789 0.01848 0.02017 0.02083 0.02145 0.02157 0.02165 0.02167 0.02190 0.02224 0.02260 0.02288 0.02383 0.03324 0.03773 0.04211 0.04727 0.05242 0.05466 0.05513 0.05589 0.05613 0.05710 0.05749 0.05762 0.05786 0.05793 0.05798 0.05804 0.05810 0.05840 0.09249 0.09404 0.11091 0.11169 0.11184 0.12766 0.13055 0.13531 0.13625 0.13865 0.15570 0.15899 0.15934 0.15997 0.16000 0.16001 0.16001 0.16004 0.16024 0.16086 0.16119 0.16287 0.20920 0.21712 0.21958 0.22003 0.22051 0.22754 0.23022 0.24117 0.24664 0.24979 0.24987 0.25003 0.25025 0.25131 0.25243 0.26392 0.28886 0.29906 0.29972 0.30395 0.30975 0.30981 0.31346 0.31824 0.33555 0.33948 0.33983 0.33996 0.34072 0.34092 0.34124 0.34200 0.34205 0.34215 0.34229 0.34238 0.34240 0.34245 0.34261 0.34334 0.34402 0.34408 0.34590 0.34659 0.35100 0.36053 0.37190 0.41068 0.41598 0.41887 0.42639 0.43671 0.45996 0.46597 0.47809 0.49899 0.51132 0.52466 0.53022 0.53498 0.58499 0.90794 0.92650 RFO step: Lambda=-4.78471345D-08. 1 2 3 0.00143202 0.00000310 0.00000000 0.00000104 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.63247 2.79302 2.64773 2.78926 2.62947 2.79478 2.39741 2.65353 1.88222 2.36813 2.70705 2.70172 2.81646 2.68486 2.64994 2.70696 2.92425 2.90256 2.08944 2.09603 2.06213 2.66525 2.06180 2.85495 2.09682 2.08523 2.88394 2.09766 2.09826 2.88340 2.09792 2.09838 2.88314 2.09663 2.09682 2.08409 2.08370 2.08898 2.08474 2.08475 2.08849 2.08861 2.08426 2.08424 2.07477 2.04444 2.06279 1.90093 2.04777 2.15111 2.08424 2.05896 2.12752 2.09652 2.18961 2.02363 2.06994 1.94768 1.92421 1.90595 1.93231 1.89560 1.85537 2.14859 2.06306 2.07132 2.15578 2.07801 2.04920 2.02295 2.17133 2.08891 2.11455 2.08723 2.08141 1.96426 1.89617 1.95882 1.89873 1.90677 1.83365 1.85432 1.91053 1.91341 1.94180 1.94415 1.89911 1.86307 1.91084 1.91058 1.94267 1.94242 1.89393 1.86052 1.90748 1.90757 1.94420 1.94396 1.89940 2.11886 1.94261 2.22148 1.93016 1.92710 1.92220 1.88592 1.89821 1.89943 1.93121 1.93041 1.92047 1.89002 1.89566 1.89517 1.92026 1.93107 1.93028 1.89560 1.89555 1.89017 -3.11922 0.00188 3.13760 -1.04714 1.03478 -0.00359 3.13471 -3.13834 -1.03357 1.04052 -3.13429 0.00684 3.13347 1.03023 -1.04672 0.02584 -3.09414 3.11629 -0.00520 -0.03772 3.12399 0.01391 3.13276 -3.11577 0.00308 -0.23196 2.93096 2.89698 -0.22329 -3.12549 0.01615 -0.00482 3.13682 3.12610 0.00734 -0.01212 -3.13088 0.00410 -3.13705 -3.14055 0.00149 0.19930 -2.96264 2.35422 -0.80772 -1.89659 1.22466 -2.71661 -0.61284 1.40705 1.41626 -2.76316 -0.74327 -0.61464 1.48913 -2.77417 -3.13432 0.00722 0.00679 -3.13485 -2.83399 0.33079 1.34691 -1.77151 -0.64583 2.51895 -1.05380 1.03264 3.13079 -3.13186 -1.04542 1.05273 1.02902 3.11546 -1.06957 -1.04906 1.04532 3.13917 -3.13333 -1.03896 1.05489 1.03477 3.12914 -1.06019 -3.13880 1.04971 -1.04468 -1.05931 3.12920 1.03480 1.06493 -1.02975 -3.12415 0.00005 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 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0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00005 0.00007 -0.00008 0.00010 -0.00006 0.00005 0.00001 -0.00008 0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00004 0.00006 -0.00002 0.00013 -0.00029 0.00008 -0.00002 -0.00002 0.00010 -0.00002 -0.00007 0.00007 0.00003 -0.00008 0.00007 -0.00005 -0.00005 0.00001 0.00005 -0.00006 0.00010 -0.00004 -0.00002 0.00001 0.00004 -0.00007 0.00009 0.00004 -0.00001 -0.00003 -0.00007 0.00008 0.00005 -0.00003 -0.00003 0.00000 -0.00010 0.00010 0.00004 -0.00003 -0.00002 0.00000 0.00004 -0.00011 0.00011 -0.00001 0.00001 -0.00004 -0.00003 -0.00011 0.00009 0.00007 0.00016 0.00002 0.00007 -0.00015 -0.00015 -0.00005 0.00001 -0.00005 0.00028 0.00027 0.00018 -0.00002 0.00009 -0.00011 -0.00003 -0.00022 -0.00014 -0.00003 -0.00017 0.00008 -0.00007 -0.00084 -0.00083 -0.00095 -0.00094 0.00017 0.00030 0.00008 0.00021 0.00008 0.00023 0.00003 0.00018 -0.00008 -0.00002 -0.00003 0.00002 0.00076 0.00075 0.00082 0.00081 0.00090 0.00088 0.00284 0.00271 0.00271 0.00284 0.00271 0.00270 0.00272 0.00259 0.00259 -0.00002 -0.00015 -0.00008 -0.00021 0.00031 0.00043 0.00060 0.00072 0.00050 0.00062 0.00054 0.00052 0.00060 0.00062 0.00060 0.00068 0.00057 0.00054 0.00063 0.00067 0.00064 0.00073 0.00074 0.00070 0.00079 0.00062 0.00058 0.00067 -0.00080 -0.00074 -0.00069 -0.00083 -0.00077 -0.00072 -0.00074 -0.00068 -0.00064 0.00019 0.00000 0.00010 0.00004 0.00014 0.00004 -0.00005 0.00000 -0.00003 0.00000 -0.00002 -0.00010 0.00008 -0.00011 0.00010 -0.00019 -0.00009 -0.00012 0.00001 0.00002 -0.00001 0.00008 -0.00003 -0.00008 0.00010 0.00003 -0.00004 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00007 -0.00004 -0.00013 -0.00003 0.00006 0.00000 -0.00006 -0.00017 0.00011 0.00005 -0.00005 0.00004 0.00002 0.00012 -0.00011 -0.00001 0.00016 -0.00010 -0.00006 -0.00010 0.00010 0.00000 -0.00009 0.00014 -0.00005 0.00001 -0.00010 0.00009 -0.00012 0.00013 0.00000 0.00022 -0.00020 0.00011 0.00002 -0.00008 -0.00009 0.00003 -0.00005 0.00005 0.00000 -0.00007 0.00003 -0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00005 -0.00005 -0.00004 0.00001 0.00004 -0.00005 0.00008 -0.00002 -0.00001 0.00003 0.00000 0.00007 0.00001 0.00000 -0.00005 -0.00003 -0.00004 0.00009 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00007 0.00009 -0.00003 0.00001 0.00000 -0.00005 -0.00029 0.00032 0.00031 0.00036 0.00022 0.00020 -0.00042 -0.00044 -0.00038 0.00043 0.00044 -0.00038 -0.00038 -0.00046 0.00006 0.00000 -0.00035 -0.00013 -0.00060 -0.00037 0.00026 0.00027 0.00050 0.00051 -0.00185 -0.00161 -0.00210 -0.00186 0.00013 -0.00028 -0.00011 -0.00052 -0.00018 -0.00019 -0.00016 -0.00017 -0.00005 -0.00006 -0.00007 -0.00008 0.00153 0.00130 0.00174 0.00151 0.00159 0.00136 0.00373 0.00375 0.00358 0.00367 0.00370 0.00353 0.00372 0.00374 0.00357 0.00020 0.00061 0.00021 0.00063 -0.00061 -0.00067 -0.00051 -0.00057 -0.00037 -0.00043 0.00039 0.00044 0.00045 0.00043 0.00047 0.00049 0.00043 0.00048 0.00049 0.00062 0.00064 0.00068 0.00067 0.00069 0.00073 0.00061 0.00063 0.00067 -0.00094 -0.00086 -0.00088 -0.00099 -0.00091 -0.00093 -0.00090 -0.00082 -0.00083 2.63267 2.79302 2.64783 2.78929 2.62961 2.79482 2.39736 2.65352 1.88219 2.36813 2.70703 2.70162 2.81654 2.68475 2.65004 2.70677 2.92416 2.90244 2.08945 2.09604 2.06211 2.66533 2.06177 2.85487 2.09691 2.08526 2.88390 2.09765 2.09826 2.88337 2.09790 2.09837 2.88312 2.09660 2.09681 2.08409 2.08369 2.08897 2.08473 2.08474 2.08848 2.08861 2.08425 2.08423 2.07470 2.04440 2.06266 1.90090 2.04783 2.15111 2.08418 2.05879 2.12763 2.09658 2.18956 2.02367 2.06996 1.94781 1.92410 1.90594 1.93247 1.89550 1.85531 2.14849 2.06315 2.07132 2.15569 2.07815 2.04915 2.02296 2.17123 2.08900 2.11442 2.08736 2.08141 1.96448 1.89597 1.95892 1.89875 1.90669 1.83356 1.85435 1.91049 1.91346 1.94180 1.94408 1.89914 1.86304 1.91081 1.91060 1.94269 1.94240 1.89398 1.86047 1.90745 1.90758 1.94424 1.94391 1.89948 2.11884 1.94260 2.22151 1.93016 1.92717 1.92221 1.88593 1.89816 1.89940 1.93116 1.93050 1.92047 1.89001 1.89563 1.89516 1.92027 1.93101 1.93037 1.89557 1.89556 1.89017 -3.11928 0.00159 3.13792 -1.04683 1.03514 -0.00337 3.13490 -3.13876 -1.03401 1.04014 -3.13386 0.00728 3.13309 1.02985 -1.04718 0.02590 -3.09414 3.11593 -0.00532 -0.03832 3.12361 0.01417 3.13303 -3.11527 0.00359 -0.23381 2.92935 2.89488 -0.22515 -3.12536 0.01587 -0.00493 3.13630 3.12591 0.00715 -0.01228 -3.13105 0.00406 -3.13711 -3.14061 0.00141 0.20083 -2.96133 2.35596 -0.80621 -1.89499 1.22602 -2.71288 -0.60909 1.41063 1.41993 -2.75946 -0.73975 -0.61092 1.49287 -2.77060 -3.13412 0.00783 0.00700 -3.13422 -2.83459 0.33012 1.34639 -1.77207 -0.64620 2.51852 -1.05342 1.03307 3.13124 -3.13144 -1.04495 1.05322 1.02945 3.11594 -1.06908 -1.04844 1.04596 3.13985 -3.13266 -1.03827 1.05562 1.03537 3.12977 -1.05953 -3.13974 1.04885 -1.04556 -1.06030 3.12829 1.03388 1.06403 -1.03057 -3.12498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.007650 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.197132e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 6 7 7 7 8 9 9 10 10 10 10 11 13 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 8 16 9 17 13 18 12 19 44 19 8 11 12 14 11 13 12 15 23 24 25 14 26 19 27 28 20 29 30 21 31 32 22 33 34 35 36 37 38 39 40 41 42 43 1.393 1.478 1.4011 1.476 1.3915 1.4789 1.2687 1.4042 0.996 1.2532 1.4325 1.4297 1.4904 1.4208 1.4023 1.4325 1.5474 1.536 1.1057 1.1092 1.0912 1.4104 1.0911 1.5108 1.1096 1.1035 1.5261 1.11 1.1104 1.5258 1.1102 1.1104 1.5257 1.1095 1.1096 1.1029 1.1026 1.1054 1.1032 1.1032 1.1052 1.1052 1.1029 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 9 13 19 8 8 11 1 1 7 2 2 11 12 12 12 15 15 23 7 7 9 4 4 7 3 3 9 8 8 13 10 10 10 19 19 27 1 1 1 20 20 29 2 2 2 21 21 31 3 3 3 22 22 33 5 5 6 16 16 16 35 35 36 17 17 17 38 38 39 18 18 18 41 41 42 1 2 3 5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 17 18 44 11 12 12 7 14 14 11 13 13 15 23 24 23 24 24 9 25 25 7 10 10 9 14 14 13 26 26 19 27 28 27 28 28 20 29 30 29 30 30 21 31 32 31 32 32 22 33 34 33 34 34 6 15 15 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 118.8758 117.1378 118.1891 108.9153 117.3289 123.2493 119.4181 117.9696 121.8981 120.1219 125.4554 115.9455 118.5988 111.5941 110.2494 109.2031 110.7133 108.61 106.3051 123.1054 118.2044 118.6778 123.5174 119.0611 117.4105 115.9066 124.4079 119.6855 121.1545 119.5894 119.2561 112.544 108.6426 112.232 108.7894 109.2498 105.0605 106.2445 109.4655 109.6304 111.257 111.3914 108.8109 106.7463 109.4831 109.4684 111.307 111.2926 108.5141 106.5997 109.2906 109.2959 111.3946 111.3808 108.8278 121.4018 111.3034 127.2815 110.5898 110.4146 110.1338 108.0555 108.7597 108.8295 110.65 110.6042 110.0348 108.2901 108.6131 108.5854 110.0231 110.6424 110.5971 108.6101 108.6073 108.2986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 8 8 8 17 17 9 9 9 18 18 13 13 13 44 44 11 11 12 12 8 8 12 12 8 8 11 11 1 1 7 7 2 2 13 13 2 2 11 11 15 15 23 23 24 24 12 12 12 23 23 23 24 24 24 3 3 9 9 10 10 27 27 28 28 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 8 16 16 16 9 9 17 17 17 13 13 18 18 18 19 19 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 14 20 29 30 11 13 21 31 32 9 14 22 33 34 6 15 1 14 1 14 9 25 9 25 4 10 4 10 13 26 13 26 7 25 7 25 3 14 3 14 4 7 4 7 4 7 19 27 28 19 27 28 19 27 28 8 26 8 26 5 6 5 6 5 6 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 -178.7183 0.1077 179.7711 -59.9968 59.2888 -0.2057 179.6054 -179.8136 -59.2192 59.6174 -179.5815 0.392 179.5346 59.028 -59.9725 1.4805 -177.2813 178.55 -0.2977 -2.161 178.9913 0.7967 179.4941 -178.5207 0.1767 -13.2903 167.9318 165.9846 -12.7933 -179.0775 0.9254 -0.2762 179.7267 179.1121 0.4206 -0.6944 -179.3859 0.2352 -179.7396 -179.9401 0.0851 11.4191 -169.7465 134.8866 -46.279 -108.6666 70.1678 -155.6503 -35.1132 80.6178 81.1456 -158.3173 -42.5863 -35.2164 85.3207 -158.9484 -179.5835 0.4137 0.3891 -179.6137 -162.3754 18.9529 77.172 -101.4998 -37.0033 144.325 -60.3785 59.1657 179.3808 -179.4424 -59.8982 60.317 58.9586 178.5028 -61.282 -60.1065 59.8923 179.8611 -179.5267 -59.5278 60.441 59.2877 179.2866 -60.7447 -179.8398 60.144 -59.8559 -60.6939 179.2898 59.2899 61.0157 -59.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999998 AuxInfo=1/0/N:20,21,22,16,17,18,10,15,11,14,7,12,8,9,13,19,4,5,6,1,2,3/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:44OOOO1OO1C3C3C3CC3C3C3C3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2;;s7s9;s4s7s10;s3s9;s8s13;s10;s1;s2;s3;s5s6s15;s16;s17;s18;s10;s10;s11;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.514715 0.000000 4.758800 2.779587 0.000000 2.668837 5.901559 6.343553 0.000000 7.224884 8.595612 10.040182 5.124736 0.000000 6.954620 6.852164 8.730740 4.971169 2.273290 0.000000 2.398869 3.655306 4.151920 2.351702 6.182004 5.245446 0.000000 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6.983960 4.605655 10.822694 10.991214 6.470236 6.713263 6.462245 6.714545 2.533540 3.104954 9.139106 8.962468 8.722476 5.872753 5.580776 7.150893 1.793310 1.787964 0.000000 8.506597 9.174193 10.944756 5.909511 0.996026 2.383556 7.059549 8.326671 8.609090 4.480328 7.272061 5.770317 9.665543 9.528157 3.270839 9.928304 8.416687 12.111294 1.967377 10.096013 9.581010 13.350611 4.780053 4.521331 6.510631 10.480568 3.660886 3.472383 10.512321 10.418760 7.876171 7.779605 12.173895 12.125398 9.667916 9.751152 11.186808 10.205068 10.279924 9.316364 14.256407 13.412458 13.452876 0.000000 0.2960867 0.1475284 0.0995849 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= 254 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 12828 LenP2D= 39066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.21D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 252 252 252 252 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1072.34416787069 -1072.34280677402 0.001361096671 -1072.69017653061 -0.347369756591 -1072.47221241312 0.217964117486 -1072.80610101385 -0.333888600727 -1072.83800456220 -0.031903548349 -1072.83910721246 -0.001102650263 -1072.83923101084 -0.000123798375 -1072.83924236507 -0.000011354231 -1072.83944725263 -0.000204887555 -1072.83944541367 0.000001838959 -1072.83944813252 -0.000002718858 -1072.83944819181 -0.000000059284 -1072.83944823527 -0.000000043458 -1072.83944824212 -0.000000006853 -1072.83944824249 -0.000000000373 -1072.83944824249 0.000000000000 -1072.83944824254 -0.000000000047 -1072.83944824 18 1.069477418360e+03 -6.168827456220e+03 2.196683192003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.24221679e-01 -2.00654171e-01 2.17281439e+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 34 35 36 37 38 39 40 41 42 43 44 8 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 1 1 1 1 1 1 1 1 1 1 0.022207813 0.007507652 -0.018198535 -0.032205291 -0.004216748 -0.016641241 -0.016492005 -0.023449725 -0.019940372 0.032821076 0.037641872 -0.019744481 0.022418229 0.019603301 0.007022540 -0.009766347 -0.046120028 -0.000019750 0.028351917 -0.013849483 -0.002303592 -0.016696553 0.003314645 -0.001228001 0.016933608 -0.005183736 -0.005101686 -0.003983184 0.000845962 0.006505534 -0.003776920 0.000574824 -0.000546237 -0.022708599 -0.020887572 0.010788512 0.003263611 0.016364569 0.000242516 -0.000811742 0.002371259 0.001681357 0.001753026 -0.001041035 -0.003899314 -0.003864592 0.016209072 0.018208575 0.005408396 -0.019395553 0.013007159 -0.013366596 0.009310675 0.018632048 -0.015558464 0.025634950 -0.007130114 0.006148394 0.001797139 -0.004469608 -0.006253182 -0.000907993 -0.003689013 -0.003864733 -0.004339577 -0.004588908 -0.002941716 -0.006253117 0.000606360 0.000884650 -0.007172426 -0.003109909 0.002604565 -0.004089189 0.000167733 -0.002827536 0.003880434 0.000537084 0.002640822 0.007613162 -0.001603900 0.002922001 0.006779904 0.002436092 -0.008945462 0.005804174 0.002613728 -0.003541288 -0.006458522 0.005009485 0.008756027 -0.005733310 -0.000504484 0.004749244 0.005067908 0.005552996 -0.001386205 0.010149822 0.002363441 0.007339137 0.000762271 0.004679914 0.004352609 -0.003582385 0.001030501 0.000241678 0.004269677 -0.003949079 -0.001591678 0.004174934 0.006158932 -0.004228914 0.003457664 0.003255582 -0.000985658 -0.003569322 -0.004831548 0.002354372 -0.005413468 0.004489170 -0.002987309 0.002977647 0.005979559 0.001756719 -0.005873155 0.001508492 -0.004392873 0.001715058 -0.003886746 0.005268951 -0.010292231 0.002909207 0.046120028 0.011302317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.88532176517 -1072.88541328293 -0.000091517761 -1072.88541352456 -0.000000241637 -1072.88541368089 -0.000000156323 -1072.88541406537 -0.000000384478 -1072.88541409830 -0.000000032931 -1072.88541409865 -0.000000000350 -1072.88541409872 -0.000000000078 -1072.88541409872 0.000000000002 -1072.88541410 9 1.067835359187e+03 -6.064186621503e+03 2.145595355931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805818 -18.800911 -18.790063 -18.787963 -18.762851 -18.735537 -10.033983 -9.978113 -9.976263 -9.974420 -9.966047 -9.964129 -9.959007 -9.956035 -9.915361 -9.914128 -9.913415 -9.907999 -9.902298 -9.899400 -9.892163 -9.890864 -1.011604 -0.983389 -0.970548 -0.961228 -0.930945 -0.929801 -0.783926 -0.727030 -0.720415 -0.706188 -0.696675 -0.687727 -0.654775 -0.629475 -0.603494 -0.578034 -0.569732 -0.555878 -0.537825 -0.523788 -0.503755 -0.486246 -0.468114 -0.459803 -0.446005 -0.440049 -0.432148 -0.431274 -0.428544 -0.425365 -0.409663 -0.405124 -0.388843 -0.380255 -0.370821 -0.364692 -0.361227 -0.355815 -0.352975 -0.346757 -0.345363 -0.342601 -0.341546 -0.335613 -0.332347 -0.330042 -0.326991 -0.317946 -0.308916 -0.301880 -0.296402 -0.289689 -0.282380 -0.278634 -0.275841 -0.271771 -0.243472 -0.230426 -0.215770 -0.183319 -0.174569 -0.077902 -0.045463 -0.026762 0.007907 0.031176 0.042330 0.049612 0.069184 0.077832 0.082621 0.085046 0.086985 0.088528 0.101530 0.109629 0.115138 0.123150 0.131357 0.140223 0.142508 0.146764 0.151499 0.158634 0.161609 0.163151 0.164530 0.166334 0.173560 0.177107 0.177448 0.177883 0.181394 0.183264 0.183972 0.187727 0.194871 0.204771 0.206319 0.217645 0.219746 0.225794 0.245298 0.248952 0.255507 0.262310 0.263008 0.267586 0.270764 0.271529 0.274000 0.275304 0.280275 0.282419 0.286278 0.293203 0.297928 0.300462 0.302746 0.309192 0.317852 0.324224 0.334678 0.347094 0.353712 0.356310 0.360140 0.367738 0.377632 0.381776 0.393334 0.399892 0.407528 0.412821 0.416172 0.421975 0.427507 0.434052 0.448346 0.453144 0.454827 0.473463 0.483863 0.486010 0.502521 0.511593 0.523461 0.540218 0.553942 0.565129 0.567056 0.580119 0.590169 0.599683 0.610652 0.638342 0.656238 0.661908 0.677205 0.708465 0.749752 0.751272 0.755710 0.771814 0.787636 0.805897 0.812360 0.824797 0.832501 0.840322 0.843854 0.862316 0.867314 0.875830 0.883111 0.888125 0.900696 0.909575 0.933747 0.934467 0.939277 0.950502 0.966727 0.998830 1.012801 1.037113 1.045037 1.056967 1.060062 1.069529 1.071227 1.072872 1.078264 1.079616 1.080953 1.083876 1.091271 1.103125 1.114788 1.141953 1.148762 1.162416 1.178017 1.198775 1.232787 1.243125 1.274587 1.286817 1.295190 1.311690 1.371692 1.400480 1.438100 1.497649 1.570798 1.688196 1.692980 1.757254 1.819076 1.854798 22.284855 22.405982 22.488158 22.499059 22.507060 22.530743 22.585715 22.620273 22.622615 22.629389 22.629974 22.650777 22.672644 22.720811 22.728326 22.805342 41.454755 41.530771 41.535106 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13236 0.85927 0.94958 0.91014 1.17684 0.95849 1.28760 0.34448 0.14120 0.45046 1.13235 0.85932 0.94654 0.91082 1.16311 0.95428 1.30806 0.34911 0.14973 0.46357 1.13235 0.85930 0.94845 0.90720 0.99371 1.14112 1.28996 0.19137 0.30287 0.45579 1.13255 0.85913 0.97667 0.86959 1.25911 1.14194 0.96090 0.38267 0.27942 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H H H H H H H H H H H H H H H H H H H -0.210412 -0.236881 -0.222116 -0.213970 -0.414799 -0.249521 0.271309 0.185315 0.182776 -0.522030 -0.472605 0.098939 0.199347 -0.539672 -0.505157 -0.244046 -0.242712 -0.243293 0.182154 -0.679619 -0.684947 -0.682341 0.241097 0.260740 0.275808 0.270857 0.292020 0.257037 0.205359 0.203318 0.209831 0.205736 0.210106 0.208847 0.236342 0.242219 0.199981 0.232146 0.233221 0.207432 0.206146 0.235778 0.236392 0.373869 0.00000 -1.63948009e+00 3.40555076e-01 6.83357916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1671 0.8656 1.7369 4.5969 -120.7978 -113.2876 -131.8742 -17.2712 0.2045 1.3043 1.1887 8.6989 -9.8877 -17.2712 0.2045 1.3043 -5.7637 62.6795 -100.1103 -40.7445 2.1080 -27.2858 -6.1179 18.7857 -9.6233 -19.0582 -7191.7390 -4299.8033 -364.6711 -270.4983 148.5780 412.8779 -217.7677 353.9033 -229.2213 -2010.2985 -1444.4269 -855.0030 -54.0972 154.9369 159.9770 0 -1072.8854141 5.895E-9 1.741E-5 0.8838019,6.4674271,-7.3512289,-12.8407018,0.1520385,0.9697161 C01 [X(C16H22O6)] -1.6394801 0.3405551 0.6833579 @ 0.000042896 0.000017681 0.000005540 -0.000015084 0.000004129 0.000005994 0.000001216 -0.000026797 -0.000003584 -0.000034262 -0.000010986 -0.000000741 0.000006252 0.000004718 -0.000008753 0.000013742 0.000026047 0.000022964 -0.000035342 0.000001926 0.000002625 -0.000057568 -0.000040217 -0.000008422 -0.000035216 0.000034565 0.000005786 0.000010517 0.000040567 -0.000021322 0.000048443 -0.000000089 -0.000002302 0.000058837 0.000002565 -0.000001685 0.000020585 -0.000050459 -0.000001856 0.000016949 0.000035680 0.000003432 -0.000027330 -0.000028125 -0.000012203 -0.000024335 0.000017076 0.000004311 0.000038556 -0.000021905 0.000005130 -0.000000037 0.000042108 0.000011055 -0.000005337 -0.000015230 -0.000018733 -0.000021977 -0.000009372 -0.000016309 0.000012155 0.000007243 -0.000010860 0.000010809 -0.000000821 -0.000016183 -0.000011667 0.000007303 0.000008189 0.000005534 -0.000011372 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AuxInfo=1/0/N:20,21,22,16,17,18,10,15,11,14,7,12,8,9,13,19,4,5,6,1,2,3/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:44OOOO1OO1C3C3C3CC3C3C3C3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2;;s7s9;s4s7s10;s3s9;s8s13;s10;s1;s2;s3;s5s6s15;s16;s17;s18;s10;s10;s11;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000005536 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:20,21,22,16,17,18,10,15,11,14,7,12,8,9,13,19,4,5,6,1,2,3/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:44OOOO1OO1C3C3C3CC3C3C3C3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2;;s7s9;s4s7s10;s3s9;s8s13;s10;s1;s2;s3;s5s6s15;s16;s17;s18;s10;s10;s11;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23555.inp" -scrdir="/scratch/" chk=000005536-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 000005536 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 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000046 0.069036 0.015620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.860763e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1777.8705153181 264 616 264 83 83 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999998 AuxInfo=1/0/N:20,21,22,16,17,18,10,15,11,14,7,12,8,9,13,19,4,5,6,1,2,3/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:44OOOO1OO1C3C3C3CC3C3C3C3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2;;s7s9;s4s7s10;s3s9;s8s13;s10;s1;s2;s3;s5s6s15;s16;s17;s18;s10;s10;s11;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.646355 0.000000 4.937195 2.653423 0.000000 2.707928 6.161487 6.573383 0.000000 7.614159 8.670509 10.280534 5.029496 0.000000 7.215577 7.043125 8.955104 4.831104 2.318590 0.000000 2.421671 3.800739 4.258790 2.432892 6.288901 5.369237 0.000000 1.393044 4.253417 3.765984 2.991035 7.502598 6.745013 1.432509 0.000000 4.247650 1.401120 2.393694 4.904374 7.994296 6.583981 2.490066 2.854984 0.000000 4.425335 5.191344 6.549260 2.431311 3.751328 2.916054 2.596032 3.933239 4.317050 0.000000 3.710928 2.491781 3.676598 3.687282 6.628002 5.314542 1.429688 2.444707 1.402290 2.922426 0.000000 2.903434 5.012789 5.746633 1.268656 4.951848 4.325088 1.490403 2.571880 3.832132 1.547447 2.521612 0.000000 3.747281 2.402355 1.391456 5.190860 8.969830 7.740468 2.869505 2.465994 1.432459 5.224567 2.437499 4.358844 0.000000 2.459837 3.702078 2.478564 4.401378 8.743042 7.794874 2.472531 1.420767 2.458092 5.058204 2.802184 3.860589 1.410387 0.000000 5.250807 6.718220 8.028243 2.758960 2.407408 2.479202 3.916958 5.096530 5.841095 1.535968 4.444569 2.550151 6.679311 6.356647 0.000000 1.478003 6.488828 5.172767 4.080688 9.017978 8.689115 3.777658 2.472575 5.143774 5.900162 4.916776 4.381212 4.269030 2.858895 6.684742 0.000000 6.512127 1.476011 4.129278 6.438769 8.043538 6.242212 4.322305 5.153061 2.455274 4.943353 2.892879 5.205003 3.750226 4.912729 6.388935 7.549364 0.000000 5.189574 4.131445 1.478932 7.280857 11.390672 10.198677 5.174611 4.311154 3.754302 7.649024 4.900133 6.645574 2.463249 2.890462 9.062431 4.994653 5.606834 0.000000 6.676455 7.350882 9.011852 4.159881 1.404185 1.253162 5.108017 6.400495 6.696548 2.533961 5.338429 3.857836 7.718810 7.579422 1.510773 8.129229 6.733826 10.161591 0.000000 2.403221 7.906721 6.698635 4.335837 9.154494 9.156305 4.813219 3.722037 6.530993 6.504381 6.110521 5.008460 5.761347 4.353652 6.976324 1.526114 8.874597 6.478270 8.447176 0.000000 7.924746 2.409272 4.782515 7.962838 9.299936 7.409759 5.817150 6.543106 3.722894 6.410157 4.389835 6.730536 4.802902 6.108375 7.811448 8.865176 1.525826 6.188203 8.020020 10.247614 0.000000 6.714908 4.760576 2.409191 8.748010 12.673794 11.358434 6.556704 5.800702 4.790786 8.937254 6.083973 8.043728 3.720717 4.384814 10.395794 6.479635 6.168729 1.525690 11.415197 7.938183 6.393201 0.000000 4.779235 4.795496 6.314894 3.226988 4.092848 3.287245 2.788234 4.120189 4.060707 1.105683 2.777706 2.191232 5.065016 5.074034 2.187024 6.207445 4.465391 7.480419 2.975503 6.928336 5.882138 8.694738 0.000000 4.985108 4.943942 6.560557 3.076331 3.981107 2.491205 2.942622 4.335208 4.246423 1.109171 2.919866 2.180355 5.302416 5.324248 2.162592 6.449920 4.518305 7.749113 2.598466 7.144856 5.928581 8.959207 1.772405 0.000000 4.585810 2.744882 4.542417 3.948922 5.961660 4.452395 2.170132 3.430450 2.150781 2.482080 1.091230 2.698550 3.424469 3.893375 3.996944 5.887172 2.544333 5.861092 4.634984 6.982343 4.060422 6.941427 2.229492 2.246085 0.000000 2.705792 4.565371 2.736933 5.090774 9.664071 8.815303 3.458383 2.177118 3.444177 6.041040 3.893214 4.744380 2.164181 1.091058 7.261818 2.493809 5.872962 2.545001 8.544527 4.011142 6.966911 4.062234 6.084248 6.351675 4.984413 0.000000 5.006982 7.241803 8.312188 2.316552 2.803761 3.068827 4.079461 5.086620 6.245957 2.163326 4.853626 2.598681 6.933128 6.434471 1.109588 6.383316 7.045647 9.238776 2.143243 6.498156 8.505789 10.631474 3.066283 2.658641 4.567128 7.256328 0.000000 5.390668 7.179754 8.365207 3.093912 2.511345 3.271576 4.305019 5.357998 6.269078 2.204393 4.915225 2.999966 7.023158 6.625596 1.103457 6.754589 6.911000 9.339824 2.144593 6.945651 8.324899 10.689644 2.460537 3.078407 4.556253 7.473962 1.756442 0.000000 2.123705 6.432159 4.896910 4.639059 9.643106 9.107111 4.117223 2.767697 5.154745 6.399417 5.108299 4.873541 4.150135 2.811528 7.286864 1.110035 7.573624 4.576141 8.666262 2.188506 8.816402 6.010766 6.763718 6.787283 6.116418 2.259445 6.949044 7.493610 0.000000 2.126040 6.409035 4.884150 4.749545 9.496098 9.187381 4.104461 2.765501 5.132368 6.308136 5.084500 4.872653 4.134765 2.805299 7.160422 1.110353 7.549106 4.577641 8.617286 2.190438 8.792758 6.013016 6.430217 6.922799 6.093170 2.263846 6.998802 7.119977 1.805522 0.000000 6.448084 2.122295 4.622889 6.080356 7.553893 5.590074 4.182762 5.145258 2.737063 4.555998 2.833324 4.890702 4.074782 5.089471 5.960416 7.571835 1.110170 6.075560 6.196783 8.826476 2.188984 6.734875 4.289374 3.920260 2.300533 6.090944 6.537565 6.632637 7.544626 7.732628 0.000000 6.454874 2.122296 4.627113 6.179350 7.392373 5.757049 4.194481 5.156868 2.739796 4.460752 2.836076 4.912438 4.080429 5.097609 5.831891 7.572137 1.110416 6.084155 6.159325 8.824576 2.188990 6.744046 3.784725 4.190009 2.306812 6.097778 6.610894 6.231659 7.756889 7.518902 1.802329 0.000000 4.905497 4.627022 2.121876 7.081601 11.444638 10.253863 5.169572 4.179707 4.082118 7.712651 5.080565 6.584137 2.746397 2.831746 9.082149 4.583649 6.076125 1.109489 10.208118 6.017772 6.753119 2.189447 7.702755 7.771907 6.079995 2.308261 9.129738 9.427156 3.953086 4.352221 6.364404 6.624080 0.000000 4.911195 4.635615 2.122019 7.172308 11.351432 10.359902 5.184818 4.193503 4.090662 7.667458 5.090675 6.607704 2.753159 2.839760 9.009108 4.573493 6.088109 1.109591 10.198250 6.005523 6.764993 2.189352 7.444733 7.923322 6.093528 2.307668 9.191994 9.159475 4.331636 3.945078 6.627308 6.386655 1.804648 0.000000 2.654822 8.165041 7.150493 4.183048 8.697234 8.935205 4.899806 3.982580 6.782628 6.298126 6.236616 4.905232 6.139208 4.771100 6.616435 2.174651 9.043042 7.034601 8.112815 1.102855 10.450690 8.506281 6.654322 7.074452 7.032308 4.557245 6.182469 6.423452 3.104479 2.532086 9.038480 8.856769 6.716907 6.462665 0.000000 2.641981 8.173250 7.154072 4.042004 8.839432 8.837016 4.897099 3.973628 6.789352 6.372573 6.243374 4.890438 6.142192 4.768080 6.735129 2.172276 9.051804 7.031947 8.147676 1.102646 10.459618 8.503837 6.958428 6.927462 7.038652 4.552061 6.110116 6.815004 2.533090 3.104086 8.867648 9.045291 6.467555 6.702223 1.784915 0.000000 3.379179 8.654595 7.169608 5.438831 10.241494 10.259559 5.799414 4.600414 7.314462 7.595896 7.034542 6.092752 6.393818 4.992045 8.078611 2.170810 9.716173 6.726734 9.551103 1.105439 11.035343 8.104450 7.990762 8.223981 7.956530 4.432832 7.591139 8.024190 2.532946 2.541344 9.712193 9.709320 6.212825 6.195215 1.795113 1.795728 0.000000 8.189216 2.661843 4.701587 8.446370 9.881818 8.135063 6.207168 6.809344 3.995033 6.949415 4.812369 7.208416 4.905385 6.247817 8.355647 9.036249 2.175415 6.028445 8.648562 10.451015 1.103194 6.092614 6.300353 6.613005 4.608393 7.028440 9.095085 8.750934 9.031273 8.827613 3.105667 2.533525 6.746227 6.513316 10.614323 10.772489 11.188859 0.000000 8.182075 2.659384 4.693933 8.374134 10.003587 8.020227 6.198111 6.798727 3.991073 7.010699 4.809640 7.193182 4.897907 6.238669 8.445704 9.033720 2.174845 6.016152 8.676252 10.450535 1.103205 6.078566 6.613737 6.447322 4.605005 7.019692 9.042675 9.039097 8.848547 9.006482 2.534447 3.105346 6.489856 6.744163 10.763381 10.623050 11.189027 1.788292 0.000000 8.677292 3.382098 5.861297 8.414291 9.144171 7.187023 6.440909 7.321907 4.589369 6.621471 5.020607 7.170000 5.781582 7.030057 7.912210 9.712957 2.169102 7.281625 7.914325 11.043581 1.105180 7.495136 6.072220 6.058213 4.474204 7.940408 8.668903 8.446314 9.707145 9.683242 2.532672 2.534543 7.826025 7.839994 11.197645 11.206432 11.881462 1.793531 1.793229 0.000000 7.187209 5.842673 3.382875 9.415009 13.547071 12.307106 7.343414 6.436459 5.775298 9.805850 7.011713 8.812718 4.592991 5.021097 11.228084 6.730669 7.263998 2.168883 12.310709 8.106251 7.494137 1.105247 9.599268 9.874791 7.920413 4.481662 11.404593 11.489722 6.201393 6.212642 7.809934 7.821633 2.534987 2.536911 8.721464 8.714754 8.122156 7.173931 7.157310 8.594779 0.000000 7.171035 4.672985 2.660682 9.096771 12.751432 11.451003 6.817503 6.183998 4.886953 9.068667 6.217936 8.300284 3.988647 4.805403 10.535993 7.030733 6.003586 2.175008 11.515416 8.500178 6.087740 1.102941 8.694242 9.123828 6.999061 4.605607 10.877044 10.767096 6.705544 6.458683 6.723173 6.487009 3.105420 2.532249 8.955297 9.131341 8.708941 5.611198 5.876670 7.170862 1.793347 0.000000 7.166487 4.660241 2.657604 9.024398 12.830870 11.352744 6.803792 6.173339 4.876476 9.103793 6.206683 8.279517 3.981517 4.799438 10.595359 7.037550 5.987068 2.174431 11.521113 8.509300 6.069809 1.102934 8.911196 8.990792 6.983960 4.605654 10.822694 10.991215 6.470235 6.713263 6.462245 6.714545 2.533539 3.104954 9.139106 8.962468 8.722477 5.872753 5.580776 7.150894 1.793310 1.787963 0.000000 8.506597 9.174194 10.944756 5.909512 0.996026 2.383557 7.059550 8.326672 8.609090 4.480329 7.272061 5.770317 9.665543 9.528158 3.270839 9.928304 8.416687 12.111294 1.967377 10.096013 9.581010 13.350611 4.780053 4.521331 6.510631 10.480568 3.660887 3.472383 10.512321 10.418761 7.876172 7.779606 12.173896 12.125399 9.667916 9.751152 11.186808 10.205068 10.279924 9.316365 14.256407 13.412458 13.452877 0.000000 C16H22O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999998 AuxInfo=1/0/N:20,21,22,16,17,18,10,15,11,14,7,12,8,9,13,19,4,5,6,1,2,3/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:44OOOO1OO1C3C3C3CC3C3C3C3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2;;s7s9;s4s7s10;s3s9;s8s13;s10;s1;s2;s3;s5s6s15;s16;s17;s18;s10;s10;s11;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2960867 0.1475284 0.0995849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 12828 LenP2D= 39066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.21D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 250 252 252 252 252 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1072.41080080565 -1072.54777076334 -0.136969957686 -1072.59739197105 -0.049621207716 -1070.48460208925 2.112789881800 -1072.62968251364 -2.145080424391 -1072.71483797714 -0.085155463496 -1072.86071335451 -0.145875377368 -1072.87980718324 -0.019093828736 -1072.88496710141 -0.005159918171 -1072.88530122736 -0.000334125951 -1072.88531887230 -0.000017644940 -1072.88541917795 -0.000100305648 -1072.88541852573 0.000000652224 -1072.88541961929 -0.000001093566 -1072.88541966140 -0.000000042111 -1072.88541972982 -0.000000068414 -1072.88541973399 -0.000000004168 -1072.88541973437 -0.000000000381 -1072.88541973442 -0.000000000055 -1072.88541973442 0.000000000005 -1072.88541973 20 1.067835293405e+03 -6.064186292594e+03 2.145595064137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354232. IVT= 231862 IEndB= 231862 NGot= 2818572288 MDV= 2206522737 LenX= 2206522737 LenY= 2206452600 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135347. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 6.44D+02 1.86D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 3.12D+02 4.42D+00. 132 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 8.64D-01 6.52D-02. 132 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.63D-04 1.23D-03. 84 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.59D-08 1.01D-05. 10 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.31D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.24D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 625 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.617 6.472 246.333 -0.003 2.312 117.987 485.441 54.318 439.126 -3.559 6.412 200.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3052.500S 2017-04-14T03:45:27.000+02:00 -18.80582 -18.80092 -18.79006 -18.78796 -18.76285 -18.73554 -10.03398 -9.97813 -9.97626 -9.97443 -9.96604 -9.96414 -9.95900 -9.95603 -9.91537 -9.91414 -9.91343 -9.90800 -9.90230 -9.89940 -9.89216 -9.89086 -1.01161 -0.98339 -0.97055 -0.96123 -0.93095 -0.92980 -0.78393 -0.72703 -0.72042 -0.70619 -0.69668 -0.68773 -0.65478 -0.62948 -0.60350 -0.57804 -0.56973 -0.55588 -0.53783 -0.52379 -0.50376 -0.48625 -0.46812 -0.45981 -0.44601 -0.44005 -0.43215 -0.43127 -0.42854 -0.42537 -0.40966 -0.40513 -0.38884 -0.38026 -0.37083 -0.36469 -0.36123 -0.35581 -0.35298 -0.34676 -0.34536 -0.34260 -0.34155 -0.33561 -0.33235 -0.33004 -0.32699 -0.31795 -0.30892 -0.30188 -0.29641 -0.28969 -0.28238 -0.27864 -0.27585 -0.27177 -0.24348 -0.23043 -0.21578 -0.18332 -0.17457 -0.07790 -0.04546 -0.02677 0.00790 0.03117 0.04233 0.04961 0.06918 0.07783 0.08262 0.08504 0.08698 0.08853 0.10152 0.10963 0.11513 0.12315 0.13134 0.14023 0.14250 0.14676 0.15150 0.15863 0.16161 0.16315 0.16453 0.16633 0.17356 0.17711 0.17745 0.17788 0.18139 0.18327 0.18397 0.18773 0.19487 0.20477 0.20632 0.21764 0.21975 0.22579 0.24521 0.24893 0.25549 0.26231 0.26299 0.26760 0.27076 0.27154 0.27400 0.27531 0.28028 0.28242 0.28627 0.29320 0.29795 0.30047 0.30274 0.30919 0.31779 0.32423 0.33459 0.34710 0.35366 0.35630 0.36015 0.36773 0.37765 0.38176 0.39332 0.39987 0.40750 0.41282 0.41617 0.42197 0.42751 0.43401 0.44836 0.45313 0.45479 0.47345 0.48386 0.48599 0.50253 0.51160 0.52348 0.54023 0.55397 0.56512 0.56707 0.58011 0.59017 0.59967 0.61065 0.63836 0.65622 0.66191 0.67719 0.70847 0.74975 0.75128 0.75572 0.77182 0.78763 0.80593 0.81235 0.82479 0.83250 0.84032 0.84384 0.86232 0.86731 0.87584 0.88308 0.88813 0.90069 0.90958 0.93373 0.93447 0.93928 0.95050 0.96672 0.99882 1.01281 1.03709 1.04504 1.05697 1.06002 1.06952 1.07123 1.07287 1.07826 1.07961 1.08095 1.08387 1.09127 1.10313 1.11474 1.14192 1.14868 1.16238 1.17795 1.19874 1.23278 1.24305 1.27459 1.28681 1.29519 1.31168 1.37168 1.40048 1.43809 1.49762 1.57081 1.68820 1.69296 1.75724 1.81907 1.85481 22.28485 22.40598 22.48816 22.49907 22.50707 22.53074 22.58571 22.62027 22.62261 22.62940 22.62998 22.65077 22.67264 22.72080 22.72832 22.80533 41.45476 41.53077 41.53510 41.55836 41.58100 41.59196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O 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 H H H H H H H H H H -0.210400 -0.236873 -0.222113 -0.213916 -0.414803 -0.249570 0.271277 0.185397 0.182784 -0.521996 -0.472657 0.098860 0.199273 -0.539691 -0.505298 -0.243924 -0.242651 -0.243180 0.182265 -0.679587 -0.684958 -0.682348 0.241113 0.260742 0.275820 0.270832 0.292065 0.257080 0.205328 0.203282 0.209817 0.205729 0.210073 0.208818 0.236319 0.242199 0.199960 0.232142 0.233208 0.207428 0.206147 0.235775 0.236388 0.373847 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O C C C C C C C C C C C C C C C C -0.210400 -0.236873 -0.222113 -0.213916 -0.040956 -0.249570 0.271277 0.185397 0.182784 -0.020141 -0.196837 0.098860 0.199273 -0.268859 0.043847 0.164686 0.172894 0.175711 0.182265 -0.001110 -0.012180 -0.004038 0.00000 -1.73098307e+00 1.53206105e-02 5.23298308e-01 2.85617028e+02 6.47210094e+00 2.46333205e+02 -3.07090582e-03 2.31204769e+00 1.17986635e+02 -3.6531 -0.0007 -0.0005 -0.0003 3.2278 6.2695 17.3020 26.1000 29.9821 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2487 26.0827 29.9765 39.3404 49.9541 61.2063 74.5131 88.2720 90.6927 98.3768 107.5048 112.9199 115.7285 126.1267 148.3513 187.8006 206.2067 218.1184 238.2592 241.1633 243.7047 253.2435 266.8882 285.1700 312.7639 317.7011 334.7344 394.0530 426.9092 437.7023 459.8941 490.4019 518.9431 540.2535 544.8855 589.1593 598.2687 644.3519 652.6092 693.5751 704.4993 730.7883 733.7441 799.8767 808.8373 818.1870 828.7789 829.3721 851.9477 861.7083 872.5600 889.9993 898.9463 925.4140 966.2206 1007.3657 1023.7065 1031.1911 1036.0699 1052.5497 1097.0189 1115.5685 1116.3184 1117.3735 1129.3696 1131.9252 1133.8516 1134.5798 1149.3439 1194.5143 1217.6186 1237.3626 1258.0709 1259.2005 1262.2804 1265.2644 1272.9121 1292.3830 1313.5783 1349.5190 1361.4312 1367.7058 1371.1342 1385.6055 1397.5189 1399.3168 1400.9383 1406.4177 1442.9617 1455.4359 1458.1217 1459.9477 1460.4581 1471.4948 1476.1284 1476.8539 1485.5311 1487.9156 1488.5452 1517.0827 1553.8649 1589.8649 1609.1946 1659.3879 2944.9409 2946.2309 2954.9730 2980.0096 2988.2702 2997.5436 2999.1298 2999.4861 3003.6156 3005.1614 3015.0313 3040.7718 3072.1288 3095.1227 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