Gaussian 09 GINC-KIMIK2035 CBGUSER 000130000 EM64L-G09RevD.01 4-Jul-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 256.16879999999986 0 1 AuxInfo=1/0/N:7,8,6,10,18,13,15,19,17,5,14,11,9,16,12,20,3,4,1,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OOOO1C3CCCC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8s9;s5;s1s11;s11;s13;s12;s2s14s15;s14;s17;s3s17;s2s4s18;s6;s6;s7;s7;s8;s8;s10;s10;s13;s15;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27955.inp" -scrdir="/scratch/" chk=000130000.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 000130000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 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 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 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 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 19 9 12 16 20 19 34 20 6 9 11 7 21 22 8 23 24 10 25 26 10 27 28 12 13 15 14 29 16 17 16 30 18 19 20 31 32 33 1.3527 1.3666 1.414 1.3854 1.4147 0.973 1.2259 1.4868 1.3765 1.4185 1.5447 1.0954 1.0967 1.5441 1.0959 1.0978 1.5425 1.096 1.0978 1.4779 1.0959 1.0948 1.3946 1.4104 1.3906 1.4081 1.0861 1.3983 1.4714 1.4005 1.0832 1.3403 1.5014 1.4716 1.0848 1.0947 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 19 6 6 9 5 5 5 7 7 21 6 6 6 8 8 23 7 7 7 10 10 25 1 1 5 8 8 8 9 9 27 5 5 12 1 1 11 11 11 14 13 13 16 12 12 16 2 2 14 14 14 18 17 17 20 3 3 3 17 17 32 2 2 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 12 20 34 9 11 11 7 21 22 21 22 22 8 23 24 23 24 24 10 25 26 25 26 26 5 10 10 9 27 28 27 28 28 12 13 13 11 15 15 14 29 29 16 17 17 16 30 30 14 15 15 18 19 19 20 31 31 17 32 33 32 33 33 4 18 18 105.9744 121.8907 107.7192 122.0366 132.0551 105.9001 110.8073 110.7129 108.8259 109.593 109.2661 107.5627 112.5477 109.3452 109.2872 109.8627 108.7005 106.9361 112.4946 109.9662 108.6099 109.4247 109.2921 106.8902 111.841 120.3616 127.7805 108.9851 109.5657 110.0489 109.1508 111.1781 107.8887 105.6289 135.7491 118.6219 110.6542 125.4562 123.8896 119.7625 118.7329 121.5046 118.4828 122.98 118.5372 115.5856 122.0092 122.4052 120.7532 115.5893 123.6575 119.1645 119.9233 120.9122 123.0775 122.8664 114.056 109.6669 107.4903 108.4888 110.524 111.7156 108.8387 122.1131 116.577 121.31 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 12 12 9 9 20 20 16 16 34 34 34 9 9 9 11 11 11 6 6 11 11 6 6 9 9 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 1 1 1 5 5 5 5 5 13 13 5 5 12 12 1 1 11 11 11 11 29 29 13 13 17 17 13 13 16 16 12 12 30 30 14 14 19 19 14 14 14 18 18 18 17 17 31 31 1 1 1 1 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 9 9 12 12 16 16 20 20 19 19 19 6 6 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 5 10 11 15 14 15 4 18 17 32 33 7 21 22 7 21 22 1 10 1 10 12 13 12 13 8 23 24 8 23 24 8 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 1 15 1 15 14 29 14 29 16 30 16 30 16 17 16 17 2 15 2 15 18 19 18 19 2 14 2 14 20 31 20 31 3 32 33 3 32 33 2 4 2 4 0.363 178.9801 -0.1837 179.7937 -0.0242 -179.9903 179.982 0.0332 79.8017 -160.0004 -42.4616 -16.2742 -138.0916 103.8904 164.9228 43.1054 -74.9127 -179.4712 2.0387 -0.3952 -178.8854 179.2059 -0.6749 0.261 -179.6199 43.9428 166.3319 -76.9274 166.4143 -71.1966 45.5441 -75.9589 46.4303 163.171 -59.5305 178.2327 61.5847 178.3725 56.1357 -60.5123 61.6752 -60.5616 -177.2095 42.0497 -77.3211 164.2072 164.5921 45.2212 -73.2504 -78.6744 161.9547 43.4831 166.7414 -73.6301 45.2686 -14.8828 104.7457 -136.3556 -0.0511 179.9711 179.8542 -0.1236 179.9648 -0.0334 0.0955 -179.9028 -179.9051 0.0414 0.0694 -179.9841 -0.0213 179.9752 179.9769 -0.0266 -179.9971 -0.0338 0.0062 179.9695 -179.9964 0.0118 0.0002 -179.9917 179.9765 0.0114 0.0303 -179.9348 0.0105 -179.8377 -179.9977 0.154 -179.9989 61.6684 -59.6789 0.0094 -118.3233 120.3294 -0.027 -179.9763 179.8334 -0.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9537 LenP2D= 31187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.43D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00513 0.00565 0.00860 0.01352 0.01376 0.01421 0.01544 0.01668 0.01784 0.01815 0.01965 0.01969 0.01997 0.02021 0.02057 0.02135 0.02151 0.02166 0.02225 0.02922 0.02931 0.04159 0.04497 0.04811 0.05211 0.05229 0.05859 0.05940 0.06071 0.07437 0.07578 0.08153 0.08179 0.08876 0.09073 0.09116 0.11267 0.12086 0.12186 0.12897 0.14340 0.15968 0.16007 0.16408 0.17596 0.18529 0.19653 0.23139 0.23254 0.23706 0.24110 0.24425 0.24915 0.24999 0.25001 0.25050 0.25480 0.27104 0.27242 0.27655 0.27811 0.30296 0.33208 0.33632 0.33825 0.33925 0.33991 0.34051 0.34093 0.34134 0.34156 0.34175 0.34214 0.34264 0.34283 0.34812 0.35334 0.35495 0.35644 0.36822 0.38834 0.40839 0.41426 0.41918 0.43062 0.44359 0.44968 0.45218 0.46820 0.48805 0.49964 0.52048 0.52987 0.56068 0.88020 RFO step: Lambda=-5.80632037D-07. 1 2 3 0.00076392 0.00000121 0.00000000 0.00000133 0.00000044 0.00000044 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.70323 2.65695 2.64588 2.75195 2.75718 1.87291 2.35356 2.85457 2.60565 2.75408 2.93790 2.09321 2.09664 2.93174 2.08993 2.09420 2.94196 2.08895 2.09316 2.82117 2.09575 2.09100 2.71203 2.65888 2.63580 2.69187 2.06787 2.71956 2.76107 2.66632 2.06263 2.60573 2.88136 2.75558 2.06486 2.08801 2.10045 1.83648 2.12505 1.91017 2.12820 2.29211 1.86287 1.92012 1.93187 1.92015 1.91769 1.91789 1.85519 1.95742 1.91248 1.90538 1.91574 1.90261 1.86800 1.95538 1.92004 1.90509 1.90803 1.90413 1.86911 1.95052 2.09400 2.23867 1.88651 1.92822 1.93254 1.92572 1.93269 1.85865 1.85221 2.35996 2.07100 1.92269 2.19382 2.16667 2.08661 2.09682 2.09973 2.07772 2.15625 2.04920 2.02254 2.15434 2.10631 2.12275 2.01862 2.14181 2.10030 2.08655 2.09631 2.15479 2.10762 2.02053 1.99367 1.82601 1.93543 1.91748 1.90909 1.87741 2.04140 2.01409 2.22769 0.00214 -3.13729 0.00081 3.13918 0.01589 -3.12705 3.13181 -0.01326 1.14937 -3.03655 -1.01740 -0.26115 -2.38386 1.85417 2.87493 0.75222 -1.29293 3.13314 -0.01084 -0.00413 3.13507 -3.13229 0.00220 0.00442 3.13891 0.78720 2.91927 -1.32333 2.91835 -1.23277 0.80781 -1.32947 0.80260 2.84318 -1.08900 3.06801 1.02191 3.06397 0.93779 -1.10830 1.02313 -1.10305 3.13404 0.75600 -1.35259 2.87579 2.88905 0.78046 -1.27435 -1.35547 2.81913 0.76432 2.90151 -1.27153 0.78182 -0.23752 1.87262 -2.35721 -0.00324 3.14152 -3.13913 0.00562 -3.13615 0.01289 -0.00233 -3.13647 -3.14116 -0.00028 -0.00322 3.13766 -0.00280 -3.13771 3.13133 -0.00359 -3.13770 0.00533 -0.00237 3.14066 3.12172 -0.02631 -0.01330 3.12185 3.14063 -0.00232 -0.00027 3.13996 0.01601 -3.10057 -3.11911 0.04750 -3.02342 1.21443 -0.84262 0.11175 -1.93359 2.29255 -0.00276 3.13491 3.11496 -0.03055 0.00012 0.00021 0.00005 -0.00033 0.00004 0.00004 0.00032 0.00000 -0.00008 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00005 0.00002 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00003 -0.00004 -0.00005 -0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00001 0.00001 -0.00006 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00006 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00007 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00037 0.00043 0.00042 -0.00117 0.00015 0.00019 0.00060 0.00004 -0.00008 0.00022 -0.00002 0.00008 0.00008 0.00000 0.00004 0.00001 -0.00004 0.00005 0.00001 0.00015 0.00010 0.00009 0.00027 -0.00009 -0.00005 0.00000 0.00002 0.00017 -0.00005 -0.00011 0.00003 -0.00001 -0.00012 -0.00010 0.00000 0.00006 0.00011 -0.00005 -0.00014 -0.00014 0.00018 -0.00012 -0.00006 -0.00010 0.00007 0.00006 0.00019 -0.00003 -0.00021 -0.00019 0.00002 -0.00007 0.00010 0.00011 0.00004 -0.00008 0.00011 0.00008 -0.00005 -0.00006 0.00001 0.00028 0.00000 -0.00028 0.00003 0.00009 0.00025 -0.00009 0.00001 -0.00028 -0.00006 0.00012 -0.00005 -0.00010 0.00011 0.00000 0.00012 0.00005 -0.00018 -0.00017 0.00028 -0.00011 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0.00005 -0.00006 -0.00006 0.00001 0.00007 -0.00016 -0.00005 -0.00003 0.00003 0.00007 -0.00012 -0.00006 -0.00016 0.00016 -0.00018 0.00002 -0.00009 -0.00007 0.00007 0.00017 0.00004 -0.00012 -0.00015 0.00009 -0.00001 0.00008 -0.00002 0.00001 -0.00009 0.00012 -0.00003 0.00003 -0.00002 -0.00001 0.00021 0.00001 -0.00022 0.00004 0.00008 0.00019 -0.00006 -0.00003 -0.00022 -0.00001 0.00007 -0.00006 -0.00010 0.00003 0.00006 0.00013 0.00011 -0.00024 -0.00022 0.00027 -0.00006 -0.00011 0.00028 -0.00016 -0.00008 -0.00012 0.00020 -0.00008 -0.00004 0.00012 -0.00025 0.00023 0.00001 0.00008 -0.00011 -0.00015 0.00030 -0.00008 -0.00004 0.00020 0.00051 -0.00072 -0.00036 -0.00028 -0.00001 0.00014 0.00043 0.00049 0.00005 -0.00036 -0.00426 -0.00392 -0.00410 -0.00027 -0.00038 -0.00023 -0.00053 -0.00064 -0.00050 0.00037 0.00028 0.00058 0.00049 -0.00032 -0.00023 -0.00055 -0.00046 0.00027 0.00033 0.00039 0.00024 0.00030 0.00036 0.00022 0.00028 0.00034 -0.00032 -0.00038 -0.00043 -0.00039 -0.00045 -0.00049 -0.00044 -0.00050 -0.00055 0.00032 0.00033 0.00043 0.00043 0.00044 0.00054 0.00044 0.00044 0.00054 -0.00038 -0.00029 -0.00062 -0.00028 -0.00019 -0.00052 0.00034 0.00020 0.00027 0.00013 -0.00034 0.00009 -0.00024 0.00019 -0.00016 -0.00016 0.00000 0.00000 0.00023 0.00038 -0.00020 -0.00005 -0.00003 -0.00010 -0.00017 -0.00024 -0.00027 -0.00073 -0.00012 -0.00058 -0.00008 -0.00001 -0.00008 -0.00001 0.00018 0.00039 0.00064 0.00084 0.00087 0.00075 0.00067 0.00041 0.00030 0.00022 0.00006 -0.00040 -0.00013 -0.00060 2.70310 2.65756 2.64626 2.75037 2.75733 1.87306 2.35420 2.85455 2.60549 2.75426 2.93792 2.09323 2.09669 2.93171 2.08993 2.09420 2.94186 2.08897 2.09316 2.82131 2.09582 2.09104 2.71212 2.65877 2.63569 2.69191 2.06789 2.71961 2.76101 2.66626 2.06264 2.60579 2.88120 2.75553 2.06483 2.08804 2.10052 1.83637 2.12498 1.91001 2.12836 2.29193 1.86289 1.92003 1.93180 1.92022 1.91786 1.91793 1.85507 1.95726 1.91256 1.90538 1.91582 1.90260 1.86801 1.95529 1.92015 1.90506 1.90806 1.90411 1.86910 1.95072 2.09401 2.23845 1.88655 1.92830 1.93273 1.92566 1.93267 1.85843 1.85220 2.36003 2.07094 1.92259 2.19385 2.16674 2.08674 2.09693 2.09949 2.07750 2.15652 2.04915 2.02243 2.15462 2.10614 2.12268 2.01850 2.14201 2.10023 2.08651 2.09643 2.15454 2.10785 2.02054 1.99376 1.82589 1.93528 1.91777 1.90901 1.87738 2.04160 2.01461 2.22697 0.00177 -3.13757 0.00081 3.13932 0.01632 -3.12655 3.13186 -0.01363 1.14511 -3.04047 -1.02150 -0.26141 -2.38424 1.85394 2.87440 0.75157 -1.29343 3.13350 -0.01057 -0.00356 3.13556 -3.13261 0.00198 0.00386 3.13845 0.78747 2.91960 -1.32294 2.91858 -1.23247 0.80818 -1.32926 0.80288 2.84352 -1.08932 3.06762 1.02149 3.06358 0.93734 -1.10879 1.02269 -1.10356 3.13350 0.75632 -1.35226 2.87622 2.88948 0.78089 -1.27381 -1.35503 2.81957 0.76486 2.90113 -1.27182 0.78120 -0.23780 1.87243 -2.35774 -0.00289 -3.14147 -3.13886 0.00575 -3.13649 0.01298 -0.00257 -3.13628 -3.14132 -0.00044 -0.00322 3.13766 -0.00257 -3.13733 3.13113 -0.00363 -3.13773 0.00523 -0.00254 3.14042 3.12145 -0.02704 -0.01343 3.12127 3.14055 -0.00234 -0.00035 3.13995 0.01618 -3.10018 -3.11848 0.04834 -3.02255 1.21518 -0.84195 0.11216 -1.93329 2.29277 -0.00270 3.13451 3.11483 -0.03115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000041 0.006644 0.000764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.821131e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 19 9 12 16 20 19 34 20 6 9 11 7 21 22 8 23 24 10 25 26 10 27 28 12 13 15 14 29 16 17 16 30 18 19 20 31 32 33 1.4305 1.406 1.4001 1.4563 1.459 0.9911 1.2454 1.5106 1.3789 1.4574 1.5547 1.1077 1.1095 1.5514 1.1059 1.1082 1.5568 1.1054 1.1077 1.4929 1.109 1.1065 1.4351 1.407 1.3948 1.4245 1.0943 1.4391 1.4611 1.411 1.0915 1.3789 1.5248 1.4582 1.0927 1.1049 1.1115 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-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 = -0.0001|-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 9 16 19 6 6 9 5 5 5 7 7 21 6 6 6 8 8 23 7 7 7 10 10 25 1 1 5 8 8 8 9 9 27 5 5 12 1 1 11 11 11 14 13 13 16 12 12 16 2 2 14 14 14 18 17 17 20 3 3 3 17 17 32 2 2 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 12 20 34 9 11 11 7 21 22 21 22 22 8 23 24 23 24 24 10 25 26 25 26 26 5 10 10 9 27 28 27 28 28 12 13 13 11 15 15 14 29 29 16 17 17 16 30 30 14 15 15 18 19 19 20 31 31 17 32 33 32 33 33 4 18 18 105.2228 121.7563 109.4445 121.9369 131.328 106.7345 110.0147 110.6878 110.0168 109.8754 109.8873 106.2944 112.1518 109.5768 109.1704 109.7636 109.0118 107.0283 112.0349 110.01 109.1535 109.3218 109.0984 107.0919 111.7563 119.9772 128.2664 108.0891 110.4789 110.7263 110.3357 110.7351 106.4928 106.1238 135.2156 118.6595 110.1619 125.6967 124.1411 119.5542 120.1387 120.3057 119.0445 123.5438 117.4107 115.8831 123.4345 120.6824 121.6248 115.6585 122.7166 120.3385 119.5505 120.11 123.4601 120.7577 115.7679 114.229 104.6226 110.8919 109.8633 109.3826 107.5679 116.9636 115.399 127.637 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 12 12 9 9 20 20 16 16 34 34 34 9 9 9 11 11 11 6 6 11 11 6 6 9 9 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 1 1 1 5 5 5 5 5 13 13 5 5 12 12 1 1 11 11 11 11 29 29 13 13 17 17 13 13 16 16 12 12 30 30 14 14 19 19 14 14 14 18 18 18 17 17 31 1 1 1 1 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 9 9 12 12 16 16 20 20 19 19 19 6 6 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 5 10 11 15 14 15 4 18 17 32 33 7 21 22 7 21 22 1 10 1 10 12 13 12 13 8 23 24 8 23 24 8 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 1 15 1 15 14 29 14 29 16 30 16 30 16 17 16 17 2 15 2 15 18 19 18 19 2 14 2 14 20 31 20 31 3 32 33 3 32 33 2 4 2 0.1224 -179.7536 0.0466 179.862 0.9104 -179.1665 179.4396 -0.76 65.8541 -173.9814 -58.293 -14.9626 -136.5853 106.2364 164.7216 43.099 -74.0794 179.5156 -0.6213 -0.2368 179.6264 -179.4672 0.1262 0.253 179.8463 45.1033 167.262 -75.8212 167.2089 -70.6324 46.2844 -76.1732 45.9855 162.9023 -62.395 175.7838 58.5513 175.5527 53.7315 -63.501 58.621 -63.2003 179.5673 43.3156 -77.4977 164.7705 165.5301 44.7168 -73.0149 -77.6625 161.5242 43.7924 166.2443 -72.8532 44.7949 -13.6089 107.2935 -135.0584 -0.1854 -180.0043 -179.859 0.3222 -179.6884 0.7387 -0.1337 -179.7065 -179.9753 -0.016 -0.1846 179.7746 -0.1602 -179.7777 179.4119 -0.2055 -179.7767 0.3057 -0.1359 179.9465 178.8612 -1.5077 -0.7621 178.869 179.9448 -0.133 -0.0157 179.9065 0.917 -177.6496 -178.7119 2.7214 -173.2293 69.5815 -48.2784 6.4026 -110.7866 131.3535 -0.1582 179.6171 178.4741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13225 0.85935 0.95028 0.87568 1.01704 1.21530 1.24489 0.14736 0.32322 0.44048 1.13230 0.85934 0.94805 0.88422 0.98841 1.22722 1.23880 0.10956 0.37745 0.45443 1.13228 0.85952 0.94482 0.89447 1.03669 1.32878 1.10432 0.27734 0.51420 0.32322 1.13249 0.85917 0.97615 0.84859 1.10249 1.27289 1.01564 0.24960 0.37750 0.36530 1.17420 0.81382 0.74195 0.38140 0.90491 0.91810 0.83704 -0.12366 -0.02307 0.24424 1.17420 0.81420 0.72261 0.62801 0.87620 0.89606 0.93110 0.09863 0.17316 0.19827 1.17427 0.81426 0.72305 0.62545 0.86200 0.89419 0.91111 0.09457 0.13556 0.18815 1.17427 0.81427 0.72329 0.62282 0.90702 0.84674 0.91454 0.18545 0.03872 0.18842 1.17433 0.81379 0.76638 0.36328 0.89190 0.83414 0.84150 -0.08875 0.03972 0.21751 1.17417 0.81421 0.72413 0.62759 0.86602 0.91165 0.93811 0.10032 0.13244 0.21112 1.17419 0.81370 0.74844 0.43218 0.94353 0.91682 0.81723 -0.05666 -0.17558 0.22213 1.17428 0.81376 0.76906 0.30819 0.82402 0.92452 0.85155 -0.02711 -0.02025 0.19267 1.17427 0.81389 0.73992 0.62067 0.91339 0.94691 0.78182 0.16949 0.20536 0.25752 1.17421 0.81379 0.74493 0.45176 0.92657 0.90954 0.82310 -0.10254 -0.25331 0.22772 1.17423 0.81408 0.74157 0.57778 0.90464 0.96252 0.80347 0.13120 0.19465 0.23393 1.17436 0.81379 0.76645 0.35278 0.79631 0.91975 0.84347 -0.04461 -0.04372 0.20026 1.17440 0.81373 0.76262 0.35602 0.93489 0.92155 0.73788 -0.10149 -0.10489 0.21373 1.17429 0.81395 0.74745 0.58730 0.97703 0.89385 0.78368 0.15961 0.12618 0.24345 1.17426 0.81415 0.74057 0.63435 0.76706 0.89823 0.98325 0.07130 0.12064 0.23832 1.17449 0.81393 0.79998 0.21463 0.81556 0.91242 0.76795 0.06309 0.17098 0.16056 0.51733 0.25590 0.51671 0.25243 0.51847 0.26533 0.51753 0.26697 0.51851 0.26021 0.51740 0.26494 0.51488 0.24686 0.51407 0.24270 0.52049 0.22148 0.50976 0.19626 0.50932 0.20334 0.51564 0.23229 0.51932 0.26514 0.49672 0.15221 -7.1229 -4.4437 1.5505 8.5373 -126.7402 -118.5609 -113.9987 -11.6646 7.6029 -5.2248 -6.9736 1.2057 5.7679 -11.6646 7.6029 -5.2248 -194.4695 16.4286 -0.3649 -35.2094 -58.5532 33.9185 14.6583 2.9705 14.6792 -24.8916 -7613.3348 -1756.6525 -158.6024 -334.4059 140.9791 25.9109 -45.9377 -1.2300 2.7238 -1693.8149 -1198.4293 -290.9242 -105.6427 74.9657 -16.0245 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 0 256.16879999999986 AuxInfo=1/0/N:7,8,6,10,18,13,15,19,17,5,14,11,9,16,12,20,3,4,1,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OOOO1C3CCCC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8s9;s5;s1s11;s11;s13;s12;s2s14s15;s14;s17;s3s17;s2s4s18;s6;s6;s7;s7;s8;s8;s10;s10;s13;s15;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.867365 0.000000 7.957763 5.144267 0.000000 7.172994 2.305781 5.070034 0.000000 2.325881 5.626969 7.006211 7.791554 0.000000 3.761474 6.905997 7.357209 8.957289 1.510572 0.000000 4.224947 8.116442 8.863858 10.261143 2.511250 1.554667 0.000000 3.811745 8.276521 9.753637 10.519082 2.873674 2.577352 1.551408 0.000000 1.430487 5.888197 8.118193 8.166809 1.378850 2.527183 2.807976 2.468950 0.000000 2.531629 7.304034 9.545583 9.599334 2.584511 3.104471 2.577366 1.556816 1.492900 0.000000 2.329686 4.217004 5.852569 6.343237 1.457395 2.704336 3.930214 4.293006 2.276503 3.742817 0.000000 1.405997 3.637517 6.601896 5.926166 2.312002 3.802320 4.715979 4.680059 2.253737 3.674473 1.435143 0.000000 3.641035 3.761529 4.448884 5.585389 2.648503 3.456549 4.893920 5.499232 3.671998 5.115626 1.407021 2.444636 0.000000 4.192699 2.478831 3.851429 4.163352 3.875404 4.853932 6.246269 6.728967 4.643415 6.134774 2.446638 2.798012 1.424476 0.000000 2.492165 2.379499 6.290694 4.683751 3.661139 5.112849 6.099351 6.056091 3.612729 4.968445 2.500403 1.394807 2.893886 2.501366 0.000000 3.718795 1.400138 4.979748 3.591456 4.235710 5.506720 6.725077 6.932286 4.588125 6.042841 2.817374 2.377917 2.467940 1.439128 1.410954 0.000000 5.653460 2.847869 2.505912 3.665998 5.174891 5.946645 7.413146 8.031158 6.059815 7.544122 3.810852 4.256274 2.542456 1.461098 3.799090 2.478290 0.000000 6.441134 2.463469 2.822129 2.428063 6.337410 7.236055 8.670022 9.189275 7.068468 8.560986 4.909472 5.042529 3.784494 2.464026 4.230669 2.821515 1.378892 0.000000 6.562381 4.372455 1.459038 4.944826 5.553573 5.953147 7.467776 8.310234 6.670613 8.093418 4.410352 5.234883 3.003626 2.580143 5.079311 3.879324 1.524750 2.517074 0.000000 6.187226 1.456271 4.272628 1.245448 6.612625 7.736867 9.066372 9.382845 7.077604 8.537805 5.157102 4.871956 4.344926 2.921292 3.743646 2.495470 2.498974 1.458190 3.888127 0.000000 4.426691 6.973827 6.819623 8.893970 2.165872 1.107680 2.194282 3.521442 3.335907 4.014527 2.969790 4.229268 3.356380 4.756881 5.424697 5.603384 5.677892 7.011266 5.486265 7.658749 0.000000 4.325235 7.187764 7.318732 9.158822 2.158740 1.109494 2.195788 2.961796 3.162456 3.696161 3.129994 4.278145 3.682272 5.064652 5.522586 5.811872 6.051020 7.355147 5.940708 7.935853 1.774137 0.000000 5.292803 9.042981 9.333125 11.132053 3.456881 2.189137 1.105943 2.188679 3.868714 3.529591 4.827603 5.730648 5.638801 7.038732 7.105380 7.643682 8.104761 9.410996 7.984210 9.916567 2.597954 2.442484 0.000000 4.365257 8.232094 9.057675 10.371239 2.883481 2.185549 1.108205 2.180628 3.060194 2.799679 4.189584 4.882268 5.147244 6.441526 6.222472 6.869946 7.607391 8.834268 7.692514 9.195647 2.437517 3.089254 1.780184 0.000000 4.676170 9.290013 10.801287 11.550889 3.931163 3.530585 2.191462 1.105427 3.415029 2.187345 5.351881 5.665211 6.567060 7.795182 7.024861 7.960906 9.102722 10.258623 9.365189 10.427437 4.359623 3.910464 2.487932 2.538212 0.000000 4.103266 8.370535 9.754979 10.573940 3.129454 2.802001 2.182060 1.107652 2.855218 2.186092 4.455022 4.879723 5.587195 6.804251 6.216231 7.040275 8.066703 9.221461 8.316309 9.440663 3.852949 2.761037 2.538669 3.092669 1.780055 0.000000 2.929332 7.664657 10.035531 9.955808 3.223034 3.715208 2.980883 2.204931 2.146962 1.109026 4.295263 4.117374 5.652746 6.615795 5.332025 6.451492 8.026308 9.006024 8.607343 8.926840 4.438405 4.494693 3.925764 2.781458 2.442561 3.092097 0.000000 2.746511 7.548109 10.175623 9.843083 3.365832 3.998560 3.523401 2.206205 2.150077 1.106511 4.350071 4.027234 5.736565 6.632974 5.189752 6.373558 8.065461 8.994602 8.723419 8.845499 4.986880 4.397404 4.364798 3.857872 2.623713 2.437758 1.775124 0.000000 4.502808 4.661766 4.086116 6.251438 2.991957 3.306264 4.825938 5.669623 4.242293 5.574483 2.173301 3.443771 1.094267 2.190821 3.988134 3.465543 2.797384 4.165230 2.655768 5.009624 2.959868 3.389700 5.391977 5.122220 6.716301 5.721001 6.135369 6.284858 0.000000 2.826049 2.594424 7.158824 4.757946 4.500158 5.996228 6.834580 6.605743 4.165439 5.351389 3.500529 2.194201 3.985290 3.487054 1.091499 2.180339 4.658620 4.844879 6.032260 4.050466 6.381394 6.429883 7.878114 6.917098 7.500993 6.780080 5.623809 5.403744 5.079535 0.000000 7.521015 3.439395 2.436139 2.693917 7.301633 8.097313 9.565802 10.156796 8.102045 9.594540 5.901655 6.118978 4.688869 3.463723 5.321406 3.913268 2.153219 1.092678 2.729706 2.169237 7.796623 8.161302 10.249641 9.736067 11.230785 10.165470 10.048611 10.046408 4.896296 5.907439 0.000000 6.637283 4.870704 2.040496 5.543257 5.458990 5.728675 7.277793 8.081732 6.627826 8.002001 4.438478 5.373829 3.088921 2.939782 5.359202 4.266379 2.165779 3.178146 1.104927 4.482344 5.350631 5.514756 7.705262 7.652716 9.148594 7.951966 8.635394 8.582297 2.578568 6.342361 3.381493 0.000000 6.384884 4.847696 2.126237 5.661574 5.150767 5.398875 6.855232 7.843331 6.337088 7.703415 4.160624 5.141743 2.817975 2.788418 5.195240 4.154935 2.164538 3.295305 1.111510 4.559595 4.774536 5.507720 7.338793 6.978076 8.852792 7.958579 8.133451 8.445026 2.263223 6.201617 3.602047 1.788214 0.000000 8.176060 5.142951 0.991100 4.905129 7.340189 7.749831 9.207899 10.127973 8.402967 9.837889 6.154105 6.815492 4.786473 4.089128 6.421602 5.097918 2.752165 2.847082 2.018373 4.203044 7.152694 7.839476 9.724287 9.288632 11.154380 10.226203 10.231160 10.503913 4.514226 7.235654 2.386706 2.877513 2.389004 0.000000 0.7378994 0.1755796 0.1429021 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= 221 221 221 221 222 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 11026 NPrTT= 57078 LenC2= 9498 LenP2D= 30951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.78D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -917.457416394916 -917.350910549092 0.106505845824 -917.639963892348 -0.289053343256 -917.723717351778 -0.083753459430 -917.811295667704 -0.087578315926 -917.816051201943 -0.004755534240 -917.817909072543 -0.001857870599 -917.818199754314 -0.000290681771 -917.818224165761 -0.000024411448 -917.818226995599 -0.000002829838 -917.818283026286 -0.000056030687 -917.818283290131 -0.000000263845 -917.818283258713 0.000000031418 -917.818283430375 -0.000000171662 -917.818283450455 -0.000000020080 -917.818283451046 -0.000000000591 -917.818283451066 -0.000000000020 -917.818283451091 -0.000000000025 -917.818283451 18 9.147972507222e+02 -5.096316118740e+03 1.786554456122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.80235412e+00 -1.74828500e+00 6.10021122e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 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 0.006446154 0.047732507 0.000321759 -0.018990708 0.018519894 0.000202360 0.022745020 -0.021477502 -0.012497864 0.025856312 0.030655271 0.000524162 -0.019476868 -0.003994375 0.000270209 -0.004928512 -0.002432803 -0.000101635 0.000297980 0.002821398 0.000210237 0.001422991 -0.003972697 -0.000962014 -0.030402115 -0.030287381 -0.000362836 -0.003324681 -0.003937977 -0.000188970 0.020997728 -0.023864132 -0.000959449 0.032114196 0.021423251 0.000731108 -0.009805158 -0.003332016 0.000449347 0.003975425 -0.026521557 -0.000416683 -0.000938663 0.001735650 -0.000099514 0.008512025 0.027338946 0.000231299 -0.037623160 -0.001607349 0.000345953 0.019768945 0.019273672 0.001772626 -0.007771058 0.005924223 -0.000522986 -0.000463226 -0.041613786 -0.000470529 0.003014016 -0.006468118 0.003245742 0.000667760 -0.006202202 -0.006502817 -0.003947408 -0.004969894 -0.001460125 -0.000092308 0.000501799 0.006901449 -0.005881754 0.000378393 0.001544998 0.000113691 -0.000265203 -0.006605005 -0.003562674 0.005082738 0.006709797 -0.001615406 0.006652719 -0.002993307 0.002082054 -0.005998238 -0.000195784 0.003047019 0.005547936 0.000050180 0.002942500 -0.002969725 -0.001935429 -0.003095016 -0.002425037 -0.004878890 -0.013272274 -0.000343095 0.005716050 0.011187173 -0.000905310 0.011926561 0.047732507 0.013032171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -917.838748184644 -917.838759416512 -0.000011231868 -917.838755840408 0.000003576104 -917.838759979226 -0.000004138818 -917.838760084618 -0.000000105391 -917.838760100556 -0.000000015938 -917.838760104254 -0.000000003698 -917.838760104504 -0.000000000250 -917.838760104498 0.000000000005 -917.838760104 9 9.135159033637e+02 -5.053068712464e+03 1.765736898086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 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 -18.834526 -18.820407 -18.783464 -18.755370 -10.030519 -9.991544 -9.981189 -9.975083 -9.970357 -9.956126 -9.944596 -9.934809 -9.933869 -9.928498 -9.927477 -9.923886 -9.923357 -9.920254 -9.914870 -9.912507 -1.023075 -1.012422 -0.953404 -0.944904 -0.809162 -0.781464 -0.769708 -0.729731 -0.703668 -0.686344 -0.678107 -0.664250 -0.613920 -0.596331 -0.577314 -0.557686 -0.552689 -0.524283 -0.497029 -0.489471 -0.471124 -0.464999 -0.437926 -0.429223 -0.428589 -0.423128 -0.411357 -0.409091 -0.402497 -0.399438 -0.396352 -0.390013 -0.378871 -0.371590 -0.357630 -0.352573 -0.349992 -0.337904 -0.329120 -0.314622 -0.308512 -0.305519 -0.302801 -0.296761 -0.295334 -0.273884 -0.254453 -0.246740 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41.54137 41.55762 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 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 -18.83453 -18.82041 -18.78346 -18.75537 -10.03052 -9.99154 -9.98119 -9.97508 -9.97036 -9.95613 -9.94460 -9.93481 -9.93387 -9.92850 -9.92748 -9.92389 -9.92336 -9.92025 -9.91487 -9.91251 -1.02308 -1.01242 -0.95340 -0.94490 -0.80916 -0.78146 -0.76971 -0.72973 -0.70367 -0.68634 -0.67811 -0.66425 -0.61392 -0.59633 -0.57731 -0.55769 -0.55269 -0.52428 -0.49703 -0.48947 -0.47112 -0.46500 -0.43793 -0.42922 -0.42859 -0.42313 -0.41136 -0.40909 -0.40250 -0.39944 -0.39635 -0.39001 -0.37887 -0.37159 -0.35763 -0.35257 -0.34999 -0.33790 -0.32912 -0.31462 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0.13438 -0.07809 -0.27211 0.03021 0.00478 0.10597 0.36801 -0.22800 0.16459 -0.19996 0.06770 -0.05221 0.03422 0.14914 -0.19696 -0.05806 -0.16549 0.06497 0.10315 -0.38887 -0.14774 0.06115 0.01690 -0.00484 0.00587 -0.02148 -0.02131 0.01115 -0.02361 -0.00783 0.00885 -0.00125 0.00090 0.00435 -0.00272 -0.00867 0.01225 -0.00914 -0.01370 -0.01085 0.00222 0.00048 -0.00360 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 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13240 0.85924 0.95551 0.90687 0.98926 1.17864 1.24799 0.18681 0.34373 0.45577 1.13239 0.85925 0.95312 0.90143 0.98032 1.21039 1.23030 0.13677 0.37991 0.45824 1.13236 0.85946 0.94907 0.90525 1.04246 1.27940 1.11359 0.30868 0.50352 0.33551 1.13254 0.85912 0.97976 0.85627 1.11672 1.23181 1.02209 0.27524 0.35627 0.36968 1.17427 0.81385 0.74103 0.41991 0.89157 0.90989 0.82526 -0.12084 -0.04905 0.24253 1.17425 0.81421 0.72098 0.65023 0.86959 0.88311 0.92508 0.10017 0.16942 0.19715 1.17430 0.81427 0.72220 0.63510 0.85628 0.89085 0.90502 0.09562 0.13985 0.18234 1.17430 0.81428 0.72265 0.63362 0.90363 0.83976 0.90823 0.18915 0.04140 0.18204 1.17446 0.81380 0.76465 0.41777 0.87366 0.80919 0.83330 -0.08557 0.02586 0.22482 1.17422 0.81423 0.72244 0.65095 0.85429 0.90546 0.93225 0.10247 0.13090 0.21028 1.17427 0.81376 0.74604 0.47466 0.92856 0.89976 0.81077 -0.06138 -0.18975 0.22945 1.17439 0.81380 0.76834 0.35528 0.81470 0.90733 0.82962 -0.03641 -0.03316 0.19709 1.17430 0.81390 0.74039 0.62360 0.90960 0.94330 0.77759 0.17023 0.19328 0.25737 1.17425 0.81384 0.74223 0.47553 0.91816 0.89402 0.82601 -0.11832 -0.24417 0.23475 1.17425 0.81409 0.74127 0.58454 0.89680 0.95759 0.80618 0.13397 0.17909 0.23913 1.17441 0.81382 0.76766 0.37021 0.80499 0.91138 0.81981 -0.03852 -0.02296 0.19944 1.17445 0.81378 0.76072 0.40446 0.92976 0.91262 0.72208 -0.10648 -0.10785 0.21659 1.17430 0.81403 0.74483 0.57820 0.96121 0.88600 0.79617 0.15078 0.12057 0.25648 1.17434 0.81416 0.73734 0.65951 0.76322 0.87427 0.97229 0.08220 0.12126 0.22620 1.17461 0.81390 0.80054 0.24554 0.78675 0.90224 0.76129 0.06475 0.16151 0.16850 0.51208 0.26317 0.51123 0.26199 0.51423 0.27290 0.51289 0.27392 0.51449 0.26768 0.51300 0.27131 0.50927 0.25594 0.50891 0.24960 0.51624 0.23095 0.50552 0.20345 0.50604 0.21416 0.51028 0.23519 0.51225 0.27518 0.48689 0.16594 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O 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 -0.256209 -0.242112 -0.429320 -0.199513 0.151588 -0.504191 -0.415829 -0.409073 0.148058 -0.497497 0.173876 0.209027 -0.603559 0.283701 -0.526920 0.199768 0.279865 -0.482571 -0.424799 0.120376 0.224753 0.226784 0.212876 0.213193 0.217838 0.215689 0.234794 0.241498 0.252808 0.291030 0.279799 0.254526 0.212570 0.347177 0.00000 -2.81386303e+00 -1.75477764e+00 4.81857557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1521 -4.4602 1.2248 8.5174 -124.7813 -122.0093 -114.4979 -10.0784 6.4651 -4.0943 -4.3518 -1.5798 5.9316 -10.0784 6.4651 -4.0943 -199.9059 25.1196 -2.2035 -48.8136 -58.9270 29.3769 15.0503 1.1494 10.1741 -20.7631 -7677.8723 -1891.1512 -162.3168 -342.9259 128.7258 67.3480 -30.1108 1.7814 3.8427 -1779.8933 -1220.7842 -302.5588 -90.7947 62.5535 -22.5302 0 -917.8387601 8.756E-9 9.8E-5 -3.2354547,-1.1745412,4.4099958,-7.4930428,4.8066401,-3.0440062 C01 [X(C16H14O4)] -2.813863 -1.7547776 0.4818576 @ -0.000128756 0.000223173 -0.000005706 0.000343427 -0.000126719 0.000003134 0.000009693 -0.000071315 -0.000017895 0.000285880 0.000143293 0.000017707 -0.000111540 0.000104863 -0.000022753 0.000001193 0.000003385 -0.000006269 -0.000006938 0.000003507 -0.000003603 0.000004648 0.000014917 0.000007119 0.000004332 -0.000195630 0.000023496 -0.000021100 -0.000031538 -0.000011063 0.000079242 -0.000037496 0.000011956 0.000258469 -0.000112624 -0.000016490 -0.000105363 0.000064962 0.000022341 0.000081055 -0.000082000 0.000003119 -0.000080331 0.000008061 -0.000002079 -0.000051994 -0.000025333 0.000007761 -0.000054298 -0.000003958 -0.000004758 0.000132925 0.000062749 0.000017514 -0.000041054 0.000081847 -0.000014639 -0.000658897 -0.000069774 -0.000014579 0.000009589 0.000005982 -0.000008526 0.000001456 -0.000005168 -0.000002611 -0.000004524 0.000009532 0.000005097 0.000000614 0.000010063 -0.000005843 -0.000000176 0.000009106 -0.000009020 0.000005435 0.000007421 0.000001414 -0.000000335 0.000020674 0.000001863 0.000006762 0.000022535 0.000009389 0.000017865 -0.000004586 -0.000004604 0.000034227 -0.000004363 0.000000522 -0.000020737 -0.000021450 -0.000011509 0.000002131 -0.000017313 0.000002050 -0.000011080 -0.000017012 0.000002125 0.000018179 0.000030211 0.000025339 256.16879999999986 AuxInfo=1/0/N:7,8,6,10,18,13,15,19,17,5,14,11,9,16,12,20,3,4,1,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OOOO1C3CCCC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8s9;s5;s1s11;s11;s13;s12;s2s14s15;s14;s17;s3s17;s2s4s18;s6;s6;s7;s7;s8;s8;s10;s10;s13;s15;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000130000 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:7,8,6,10,18,13,15,19,17,5,14,11,9,16,12,20,3,4,1,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OOOO1C3CCCC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8s9;s5;s1s11;s11;s13;s12;s2s14s15;s14;s17;s3s17;s2s4s18;s6;s6;s7;s7;s8;s8;s10;s10;s13;s15;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16976.inp" -scrdir="/scratch/" chk=000130000-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 000130000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 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 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 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 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| 0.000660 0.000098 0.006387 0.001188 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.021317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.9772243119 228 536 228 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:7,8,6,10,18,13,15,19,17,5,14,11,9,16,12,20,3,4,1,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OOOO1C3CCCC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8s9;s5;s1s11;s11;s13;s12;s2s14s15;s14;s17;s3s17;s2s4s18;s6;s6;s7;s7;s8;s8;s10;s10;s13;s15;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.867365 0.000000 7.957762 5.144267 0.000000 7.172993 2.305782 5.070034 0.000000 2.325880 5.626969 7.006211 7.791555 0.000000 3.761474 6.905996 7.357209 8.957289 1.510572 0.000000 4.224947 8.116441 8.863858 10.261143 2.511249 1.554667 0.000000 3.811745 8.276520 9.753638 10.519081 2.873673 2.577352 1.551409 0.000000 1.430487 5.888197 8.118193 8.166809 1.378850 2.527182 2.807975 2.468950 0.000000 2.531629 7.304033 9.545583 9.599334 2.584510 3.104471 2.577366 1.556816 1.492900 0.000000 2.329685 4.217003 5.852569 6.343236 1.457396 2.704336 3.930214 4.293006 2.276503 3.742817 0.000000 1.405997 3.637517 6.601896 5.926167 2.312001 3.802319 4.715979 4.680059 2.253736 3.674473 1.435143 0.000000 3.641035 3.761529 4.448883 5.585388 2.648504 3.456549 4.893921 5.499233 3.671998 5.115626 1.407021 2.444636 0.000000 4.192698 2.478831 3.851429 4.163352 3.875404 4.853932 6.246269 6.728967 4.643415 6.134773 2.446637 2.798012 1.424476 0.000000 2.492165 2.379499 6.290694 4.683751 3.661138 5.112848 6.099351 6.056091 3.612729 4.968444 2.500402 1.394807 2.893886 2.501366 0.000000 3.718795 1.400138 4.979747 3.591455 4.235711 5.506720 6.725077 6.932286 4.588125 6.042841 2.817374 2.377918 2.467940 1.439128 1.410955 0.000000 5.653459 2.847868 2.505912 3.665999 5.174891 5.946645 7.413145 8.031157 6.059815 7.544121 3.810851 4.256274 2.542455 1.461098 3.799090 2.478290 0.000000 6.441133 2.463469 2.822129 2.428063 6.337410 7.236054 8.670022 9.189274 7.068467 8.560985 4.909472 5.042528 3.784493 2.464026 4.230668 2.821515 1.378892 0.000000 6.562380 4.372455 1.459038 4.944826 5.553574 5.953146 7.467776 8.310234 6.670613 8.093418 4.410352 5.234883 3.003626 2.580144 5.079311 3.879324 1.524750 2.517074 0.000000 6.187225 1.456271 4.272628 1.245448 6.612625 7.736866 9.066371 9.382845 7.077604 8.537805 5.157101 4.871956 4.344925 2.921292 3.743645 2.495470 2.498974 1.458190 3.888127 0.000000 4.426690 6.973827 6.819623 8.893970 2.165872 1.107680 2.194282 3.521442 3.335906 4.014526 2.969789 4.229267 3.356380 4.756881 5.424696 5.603384 5.677891 7.011265 5.486265 7.658748 0.000000 4.325234 7.187764 7.318732 9.158822 2.158741 1.109494 2.195787 2.961796 3.162455 3.696161 3.129994 4.278144 3.682273 5.064652 5.522586 5.811872 6.051020 7.355147 5.940708 7.935853 1.774136 0.000000 5.292802 9.042981 9.333126 11.132053 3.456881 2.189138 1.105943 2.188679 3.868714 3.529591 4.827603 5.730648 5.638801 7.038732 7.105380 7.643682 8.104761 9.410995 7.984210 9.916567 2.597955 2.442484 0.000000 4.365256 8.232093 9.057675 10.371238 2.883480 2.185549 1.108205 2.180628 3.060194 2.799678 4.189583 4.882267 5.147244 6.441525 6.222472 6.869946 7.607391 8.834267 7.692514 9.195646 2.437517 3.089253 1.780184 0.000000 4.676169 9.290013 10.801287 11.550889 3.931162 3.530585 2.191462 1.105427 3.415029 2.187345 5.351881 5.665210 6.567060 7.795182 7.024860 7.960906 9.102722 10.258623 9.365189 10.427437 4.359623 3.910464 2.487932 2.538212 0.000000 4.103267 8.370535 9.754980 10.573941 3.129454 2.802002 2.182061 1.107652 2.855218 2.186093 4.455023 4.879723 5.587196 6.804251 6.216231 7.040275 8.066703 9.221461 8.316309 9.440663 3.852950 2.761037 2.538669 3.092669 1.780055 0.000000 2.929333 7.664657 10.035531 9.955808 3.223032 3.715208 2.980882 2.204931 2.146962 1.109025 4.295263 4.117374 5.652745 6.615795 5.332025 6.451492 8.026307 9.006023 8.607342 8.926839 4.438405 4.494692 3.925764 2.781457 2.442560 3.092097 0.000000 2.746511 7.548108 10.175622 9.843083 3.365831 3.998560 3.523401 2.206204 2.150077 1.106512 4.350070 4.027233 5.736565 6.632973 5.189751 6.373558 8.065460 8.994601 8.723418 8.845498 4.986880 4.397404 4.364798 3.857872 2.623713 2.437758 1.775125 0.000000 4.502808 4.661765 4.086116 6.251438 2.991957 3.306264 4.825938 5.669623 4.242293 5.574483 2.173301 3.443770 1.094267 2.190821 3.988134 3.465543 2.797383 4.165229 2.655768 5.009624 2.959867 3.389700 5.391977 5.122220 6.716301 5.721001 6.135369 6.284858 0.000000 2.826049 2.594424 7.158824 4.757946 4.500158 5.996228 6.834580 6.605743 4.165439 5.351389 3.500529 2.194202 3.985290 3.487054 1.091499 2.180338 4.658620 4.844878 6.032260 4.050465 6.381394 6.429882 7.878115 6.917097 7.500993 6.780081 5.623809 5.403743 5.079534 0.000000 7.521014 3.439395 2.436139 2.693917 7.301634 8.097313 9.565802 10.156796 8.102045 9.594540 5.901655 6.118978 4.688869 3.463723 5.321406 3.913268 2.153219 1.092678 2.729706 2.169237 7.796622 8.161303 10.249641 9.736067 11.230785 10.165471 10.048611 10.046408 4.896295 5.907438 0.000000 6.637282 4.870703 2.040496 5.543256 5.458990 5.728675 7.277793 8.081732 6.627826 8.002001 4.438478 5.373829 3.088921 2.939782 5.359202 4.266379 2.165778 3.178146 1.104927 4.482343 5.350630 5.514757 7.705263 7.652716 9.148594 7.951967 8.635394 8.582296 2.578568 6.342360 3.381493 0.000000 6.384883 4.847695 2.126237 5.661574 5.150768 5.398874 6.855232 7.843331 6.337088 7.703415 4.160624 5.141743 2.817975 2.788419 5.195240 4.154935 2.164538 3.295305 1.111510 4.559595 4.774536 5.507720 7.338793 6.978076 8.852792 7.958580 8.133450 8.445025 2.263223 6.201617 3.602047 1.788214 0.000000 8.176059 5.142951 0.991099 4.905128 7.340189 7.749831 9.207899 10.127973 8.402967 9.837889 6.154105 6.815492 4.786473 4.089129 6.421602 5.097918 2.752165 2.847082 2.018373 4.203043 7.152694 7.839476 9.724288 9.288632 11.154380 10.226204 10.231160 10.503912 4.514226 7.235653 2.386705 2.877513 2.389004 0.000000 C16H14O4 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 0 256.16879999999986 AuxInfo=1/0/N:7,8,6,10,18,13,15,19,17,5,14,11,9,16,12,20,3,4,1,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OOOO1C3CCCC3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8s9;s5;s1s11;s11;s13;s12;s2s14s15;s14;s17;s3s17;s2s4s18;s6;s6;s7;s7;s8;s8;s10;s10;s13;s15;s18;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7378995 0.1755796 0.1429021 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= 11026 NPrTT= 57078 LenC2= 9498 LenP2D= 30951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.78D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -917.498187679584 -917.584643339378 -0.086455659794 -917.597354322270 -0.012710982892 -917.244059570438 0.353294751832 -917.816571163674 -0.572511593236 -917.827768541229 -0.011197377555 -917.837727391267 -0.009958850038 -917.838656568467 -0.000929177200 -917.838677747492 -0.000021179025 -917.838690663017 -0.000012915526 -917.838747530295 -0.000056867277 -917.838746789023 0.000000741272 -917.838747849081 -0.000001060058 -917.838747915945 -0.000000066864 -917.838747985901 -0.000000069956 -917.838747989052 -0.000000003151 -917.838747989061 -0.000000000009 -917.838747989093 -0.000000000032 -917.838747989 18 9.135159518076e+02 -5.053068911475e+03 1.765736987366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789235. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 9.69D+02 1.97D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 3.53D+02 3.06D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.82D+00 1.23D-01. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.30D-03 2.21D-03. 77 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.35D-07 3.14D-05. 14 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.13D-11 3.11D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.32D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 501 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.069 -6.782 181.610 -0.287 1.802 94.620 636.496 -15.391 383.828 2.672 9.251 156.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2605.600S Tue Jul 4 22:11:30 2017 -18.83453 -18.82041 -18.78346 -18.75537 -10.03052 -9.99154 -9.98119 -9.97508 -9.97036 -9.95613 -9.94460 -9.93481 -9.93387 -9.92850 -9.92748 -9.92388 -9.92336 -9.92025 -9.91487 -9.91251 -1.02308 -1.01242 -0.95340 -0.94490 -0.80916 -0.78146 -0.76971 -0.72973 -0.70367 -0.68634 -0.67811 -0.66425 -0.61392 -0.59633 -0.57731 -0.55769 -0.55269 -0.52428 -0.49703 -0.48947 -0.47112 -0.46500 -0.43793 -0.42922 -0.42859 -0.42313 -0.41136 -0.40909 -0.40250 -0.39944 -0.39635 -0.39001 -0.37887 -0.37159 -0.35763 -0.35257 -0.34999 -0.33790 -0.32912 -0.31462 -0.30851 -0.30552 -0.30280 -0.29676 -0.29533 -0.27388 -0.25445 -0.24674 -0.22855 -0.22002 -0.19879 -0.10350 -0.06190 -0.03872 -0.00317 0.01909 0.03767 0.04612 0.05958 0.07556 0.07661 0.08610 0.08990 0.09871 0.10380 0.11116 0.11858 0.12798 0.13015 0.13744 0.14653 0.15011 0.15540 0.16001 0.16721 0.17088 0.17398 0.17543 0.18415 0.19116 0.19512 0.19815 0.20701 0.21888 0.22841 0.23709 0.24143 0.25029 0.25821 0.25994 0.26622 0.26874 0.27518 0.27897 0.28496 0.28693 0.30260 0.30907 0.31437 0.31926 0.33198 0.33371 0.34144 0.34229 0.34631 0.35630 0.36445 0.37062 0.37808 0.38609 0.38806 0.39616 0.39734 0.39884 0.41154 0.41939 0.42780 0.43611 0.44185 0.45060 0.46071 0.46824 0.48886 0.49129 0.49652 0.51216 0.51569 0.53417 0.54057 0.54713 0.55731 0.57596 0.57861 0.60542 0.61483 0.62053 0.63426 0.64495 0.69535 0.70529 0.72085 0.73882 0.74387 0.77092 0.79607 0.80285 0.82089 0.82591 0.83325 0.84622 0.86156 0.86836 0.88741 0.89128 0.90392 0.93710 0.95205 0.96215 0.96850 0.97776 0.98650 1.01200 1.02674 1.03744 1.05061 1.06539 1.08940 1.09260 1.10363 1.11669 1.12090 1.12899 1.15245 1.17477 1.19580 1.21127 1.25825 1.26616 1.28277 1.34351 1.36115 1.38843 1.41371 1.43488 1.64884 1.68449 1.74185 1.78038 22.26783 22.43467 22.47792 22.50528 22.54777 22.55813 22.57157 22.58675 22.59672 22.64171 22.65895 22.66802 22.71051 22.72323 22.76591 22.81397 41.47534 41.50934 41.54137 41.55762 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O 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 -0.256213 -0.242113 -0.429318 -0.199516 0.151627 -0.504221 -0.415824 -0.409062 0.148057 -0.497514 0.173857 0.209029 -0.603539 0.283707 -0.526920 0.199780 0.279853 -0.482558 -0.424799 0.120378 0.224752 0.226785 0.212877 0.213189 0.217836 0.215684 0.234795 0.241499 0.252802 0.291028 0.279790 0.254525 0.212568 0.347176 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 O O O O C C C C C C C C C C C C C C C C -0.256213 -0.242113 -0.082142 -0.199516 0.151627 -0.052683 0.010241 0.024458 0.148057 -0.021219 0.173857 0.209029 -0.350737 0.283707 -0.235892 0.199780 0.279853 -0.202767 0.042293 0.120378 0.00000 -2.79880804e+00 1.78154477e+00 -4.71232419e-01 3.27068621e+02 -6.78247016e+00 1.81609583e+02 -2.87439191e-01 1.80177188e+00 9.46200511e+01 -9.2545 -4.1252 -0.0004 0.0004 0.0006 4.7908 44.6089 54.2906 95.2822 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.5955 54.2842 95.2802 105.1235 110.7117 160.4343 168.7689 177.7448 192.9284 241.2328 265.4174 276.5464 295.7949 332.5620 352.5611 370.7595 375.9488 431.6752 436.3259 446.3251 477.8572 525.6939 535.7599 539.4520 573.0604 601.6825 627.4708 661.2132 669.1731 700.0613 711.3268 743.9767 758.9096 778.7295 800.4238 821.0128 845.3047 867.5059 872.2207 877.9979 894.1072 906.4569 946.2008 959.8384 965.3577 991.2343 1046.5903 1070.0096 1079.3154 1090.6848 1100.6128 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