Gaussian 09 GINC-KIMIK2080 CBGUSER 000062388 EM64L-G09RevD.01 3-Jun-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 204.13729999999993 0 1 AuxInfo=1/0/N:16,15,14,13,11,10,6,7,9,4,5,8,12,1,3,2/CRV:4.3,5.3,12.3,13.3,14.1,15.1/rA:36O1OO1CCCCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5s7;s4;s5;s10;s2s3s9;s11;s13;s2;s14;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s13;s14;s14;s16;s16;s16;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8740.inp" -scrdir="/scratch/" chk=000062388.chk nprocshared=4 mem=3GB #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 000062388 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 16 16 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 13 13 14 14 14 15 15 15 16 16 16 8 12 15 12 5 6 9 17 8 10 18 7 19 20 8 21 22 12 23 24 11 25 26 13 27 14 28 16 29 30 34 35 36 31 32 33 1.2252 1.3662 1.4313 1.2233 1.5404 1.5326 1.5307 1.096 1.5157 1.522 1.0954 1.5235 1.0972 1.0946 1.5061 1.0923 1.0933 1.5096 1.0965 1.0957 1.5014 1.0974 1.0977 1.3412 1.0874 1.5 1.087 1.5207 1.0965 1.0958 1.0933 1.0942 1.0941 1.095 1.0948 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 5 6 6 9 4 4 4 8 8 10 4 4 4 7 7 19 6 6 6 8 8 21 1 1 5 4 4 4 12 12 23 5 5 5 11 11 25 10 10 13 2 2 3 11 11 14 13 13 13 16 16 29 2 2 2 34 34 35 14 14 14 31 31 32 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 9 17 9 17 17 8 10 18 10 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 7 7 12 23 24 23 24 24 11 25 26 25 26 26 13 27 27 3 9 9 14 28 28 16 29 30 29 30 30 34 35 36 35 36 36 31 32 33 32 33 33 115.4991 104.4439 111.5674 112.1014 111.4742 109.4074 107.8596 102.101 112.8279 112.6601 109.7397 108.2695 110.7936 105.4692 109.6141 113.053 109.4953 111.8405 107.3462 102.0975 111.6944 111.7356 111.1709 109.1839 110.6587 123.9084 123.537 112.5544 112.0096 110.2066 110.4401 108.6505 107.6215 107.7776 111.5048 110.9133 109.4951 111.1002 107.8778 105.729 123.8376 116.8917 119.2559 125.9109 108.7772 125.3119 123.7728 119.5182 116.6984 111.397 110.3632 109.0226 109.3452 110.0231 106.5726 108.1205 110.2346 110.2342 108.7365 108.732 110.7162 111.3534 110.1433 111.2147 107.8849 108.1477 107.9663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 6 6 6 17 17 17 4 4 10 10 18 18 4 4 4 8 8 8 18 18 18 4 4 4 19 19 19 20 20 20 6 6 21 21 22 22 4 4 23 23 24 24 5 5 25 25 26 26 10 10 27 27 11 11 11 28 28 28 13 13 13 29 29 29 30 30 30 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 3 9 34 35 36 8 10 18 8 10 18 8 10 18 7 19 20 7 19 20 7 19 20 12 23 24 12 23 24 12 23 24 1 7 1 7 1 7 11 25 26 11 25 26 11 25 26 8 21 22 8 21 22 8 21 22 1 5 1 5 1 5 2 3 2 3 2 3 13 27 13 27 13 27 14 28 14 28 16 29 30 16 29 30 31 32 33 31 32 33 31 32 33 0.0038 179.973 -179.9219 61.3381 -61.1876 -28.4622 89.2497 -144.3711 92.0885 -150.1996 -23.8203 -146.8176 -29.1057 97.2735 37.7983 -79.9913 160.297 -82.8147 159.3957 39.6841 157.9756 40.186 -79.5257 62.3643 -58.7222 -177.6942 178.7052 57.6188 -61.3532 -61.1687 177.7448 58.7728 -169.8527 10.0053 70.2474 -109.8946 -50.7934 129.0646 69.9491 -54.4383 -170.7425 -176.9284 58.6841 -57.62 -57.4217 178.1909 61.8867 -30.3403 -149.2074 86.2261 87.5292 -31.3379 -155.9044 -153.6138 87.5191 -37.0474 -167.641 12.5004 -48.4039 131.7375 73.9622 -105.8964 -150.6168 29.3526 -28.6358 151.3336 87.8079 -92.2228 -122.1644 59.2463 2.118 -176.4714 117.5716 -61.0178 -179.576 1.6512 -1.0181 -179.7909 -89.9911 31.6727 148.4025 88.8136 -149.5226 -32.7928 61.9125 -178.4421 -58.7843 -60.3405 59.3049 178.9628 -177.0642 -57.4189 62.239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8584 LenP2D= 27996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.52D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00200 0.00267 0.00389 0.00479 0.00509 0.00554 0.00908 0.01208 0.01548 0.01641 0.02148 0.02226 0.02422 0.03218 0.03740 0.03893 0.04232 0.04345 0.04370 0.04506 0.04534 0.04831 0.04952 0.05128 0.05427 0.05531 0.05577 0.05657 0.05753 0.05839 0.06051 0.06449 0.07125 0.07474 0.08164 0.08917 0.09087 0.09328 0.10148 0.10510 0.10737 0.12297 0.12652 0.12791 0.12926 0.15297 0.15673 0.15972 0.16000 0.16019 0.16020 0.16051 0.16193 0.16238 0.17631 0.21129 0.21722 0.21991 0.22099 0.22940 0.24237 0.24991 0.25383 0.25848 0.26018 0.26757 0.27817 0.28886 0.29312 0.30431 0.30767 0.30876 0.31785 0.32030 0.32446 0.33456 0.33913 0.34002 0.34027 0.34052 0.34110 0.34133 0.34159 0.34178 0.34233 0.34289 0.34304 0.34309 0.34361 0.34399 0.34425 0.34540 0.34782 0.34921 0.35180 0.36782 0.39906 0.50826 0.57679 0.90985 0.94393 RFO step: Lambda=-1.37485429D-08. 1 2 0.00160872 0.00000095 0.00000064 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.37098 2.64731 2.80583 2.36672 2.94070 2.95773 2.94818 2.08873 2.91582 2.96478 2.09440 2.92198 2.09055 2.08631 2.90021 2.08463 2.09572 2.86735 2.08556 2.08877 2.85725 2.09319 2.09345 2.56853 2.08355 2.86127 2.08474 2.93483 2.09227 2.09688 2.07635 2.08400 2.08474 2.08686 2.08982 2.09101 2.01876 1.82357 1.96483 1.92693 1.94037 1.93530 1.87391 1.83981 1.98382 1.95736 1.92178 1.88567 1.87356 1.83661 1.91137 1.95716 1.91438 1.97235 1.87185 1.81939 2.00863 1.94693 1.93583 1.88671 1.86416 2.17697 2.19439 1.91148 1.93738 1.93848 1.89843 1.91191 1.87656 1.89960 1.94327 1.91296 1.87235 1.92307 1.93638 1.87385 2.18749 2.02222 2.07276 2.14148 1.94147 2.19980 2.18594 2.07210 2.02469 1.95437 1.91391 1.91559 1.91247 1.90140 1.86385 1.82899 1.92262 1.92455 1.94103 1.94232 1.90363 1.93233 1.93386 1.93581 1.89570 1.88410 1.88030 -0.00287 3.10874 -3.12520 1.06866 -1.03335 -0.39927 1.70696 -2.44701 1.70836 -2.46859 -0.33937 -2.48091 -0.37468 1.75453 0.58453 -1.47203 2.73537 -1.53931 2.68732 0.61153 2.66051 0.60395 -1.47183 1.20317 -0.92848 -3.01873 -3.04076 1.11077 -0.97948 -0.92112 -3.05277 1.14017 -3.09589 0.07228 1.04091 -2.07410 -1.00024 2.16794 1.24394 -0.88827 -2.91752 -2.97975 1.17122 -0.85802 -0.93108 -3.06329 1.19065 -0.53419 -2.65829 1.49764 1.52033 -0.60377 -2.73102 -2.67530 1.48379 -0.64346 -2.82703 0.28765 -0.65545 2.45923 1.38279 -1.78572 -1.84707 1.26331 0.29996 -2.87284 2.36162 -0.81118 -1.95108 1.14930 0.17528 -3.00753 2.24808 -0.93473 3.07514 -0.03252 -0.02416 -3.13181 -2.00929 0.11759 2.15991 1.09919 -3.05712 -1.01480 1.06042 -3.11825 -1.03080 -1.06728 1.03724 3.12469 -3.10060 -0.99608 1.09137 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 -0.00004 -0.00003 -0.00010 0.00011 0.00002 0.00003 -0.00002 0.00008 -0.00001 -0.00005 0.00001 0.00000 -0.00003 -0.00003 0.00005 -0.00002 -0.00001 -0.00007 0.00007 0.00006 -0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00003 -0.00005 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00004 0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00009 -0.00027 0.00099 0.00104 0.00103 0.00075 0.00096 0.00101 0.00076 0.00097 0.00102 0.00077 0.00098 0.00103 0.00014 0.00026 0.00019 0.00011 0.00023 0.00016 0.00012 0.00024 0.00016 0.00013 0.00019 0.00021 0.00015 0.00021 0.00023 0.00013 0.00019 0.00022 -0.00152 -0.00140 -0.00174 -0.00161 -0.00173 -0.00161 0.00017 0.00011 0.00018 0.00034 0.00027 0.00034 0.00021 0.00014 0.00022 -0.00098 -0.00125 -0.00133 -0.00107 -0.00134 -0.00143 -0.00106 -0.00133 -0.00142 0.00159 0.00147 0.00181 0.00168 0.00206 0.00193 0.00109 0.00090 0.00096 0.00076 0.00096 0.00076 0.00017 0.00014 0.00023 0.00019 0.00019 0.00016 0.00001 0.00001 0.00005 0.00005 -0.00100 -0.00095 -0.00093 -0.00100 -0.00095 -0.00094 0.00020 0.00023 0.00019 0.00016 0.00019 0.00015 0.00016 0.00018 0.00015 2.37095 2.64735 2.80592 2.36669 2.94079 2.95767 2.94814 2.08875 2.91590 2.96469 2.09440 2.92200 2.09056 2.08630 2.90012 2.08459 2.09575 2.86737 2.08558 2.08875 2.85725 2.09316 2.09345 2.56853 2.08355 2.86123 2.08473 2.93483 2.09227 2.09688 2.07635 2.08398 2.08473 2.08685 2.08981 2.09102 2.01877 1.82358 1.96485 1.92691 1.94036 1.93528 1.87392 1.83982 1.98394 1.95725 1.92190 1.88550 1.87359 1.83652 1.91136 1.95726 1.91432 1.97238 1.87187 1.81922 2.00878 1.94665 1.93607 1.88660 1.86431 2.17694 2.19446 1.91145 1.93735 1.93837 1.89854 1.91194 1.87659 1.89958 1.94335 1.91295 1.87230 1.92308 1.93638 1.87382 2.18746 2.02227 2.07274 2.14148 1.94140 2.19987 2.18599 2.07209 2.02464 1.95438 1.91392 1.91558 1.91250 1.90135 1.86387 1.82899 1.92260 1.92453 1.94100 1.94236 1.90367 1.93235 1.93384 1.93579 1.89572 1.88411 1.88029 -0.00295 3.10847 -3.12420 1.06971 -1.03232 -0.39852 1.70792 -2.44600 1.70912 -2.46762 -0.33836 -2.48015 -0.37370 1.75556 0.58467 -1.47176 2.73556 -1.53920 2.68756 0.61169 2.66063 0.60420 -1.47167 1.20330 -0.92829 -3.01851 -3.04061 1.11098 -0.97924 -0.92098 -3.05257 1.14039 -3.09741 0.07088 1.03917 -2.07572 -1.00197 2.16633 1.24411 -0.88816 -2.91734 -2.97941 1.17150 -0.85768 -0.93087 -3.06315 1.19086 -0.53517 -2.65954 1.49631 1.51926 -0.60511 -2.73244 -2.67636 1.48246 -0.64488 -2.82544 0.28912 -0.65364 2.46091 1.38484 -1.78379 -1.84598 1.26421 0.30092 -2.87208 2.36258 -0.81042 -1.95090 1.14944 0.17551 -3.00733 2.24827 -0.93457 3.07515 -0.03251 -0.02411 -3.13176 -2.01029 0.11664 2.15897 1.09819 -3.05807 -1.01574 1.06062 -3.11802 -1.03060 -1.06711 1.03743 3.12485 -3.10044 -0.99590 1.09152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.007169 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.650743e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 13 13 14 14 14 15 15 15 16 16 16 8 12 15 12 5 6 9 17 8 10 18 7 19 20 8 21 22 12 23 24 11 25 26 13 27 14 28 16 29 30 34 35 36 31 32 33 1.2547 1.4009 1.4848 1.2524 1.5561 1.5652 1.5601 1.1053 1.543 1.5689 1.1083 1.5462 1.1063 1.104 1.5347 1.1031 1.109 1.5173 1.1036 1.1053 1.512 1.1077 1.1078 1.3592 1.1026 1.5141 1.1032 1.553 1.1072 1.1096 1.0988 1.1028 1.1032 1.1043 1.1059 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 5 6 6 9 4 4 4 8 8 10 4 4 4 7 7 19 6 6 6 8 8 21 1 1 5 4 4 4 12 12 23 5 5 5 11 11 25 10 10 13 2 2 3 11 11 14 13 13 13 16 16 29 2 2 2 34 34 35 14 14 14 31 31 32 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 9 17 9 17 17 8 10 18 10 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 7 7 12 23 24 23 24 24 11 25 26 25 26 26 13 27 27 3 9 9 14 28 28 16 29 30 29 30 30 34 35 36 35 36 36 31 32 33 32 33 33 115.6667 104.4826 112.5762 110.4051 111.1749 110.8842 107.3673 105.4135 113.6644 112.1484 110.1101 108.0409 107.3472 105.2299 109.5136 112.137 109.6856 113.0072 107.2491 104.2436 115.0859 111.5508 110.915 108.1003 106.8088 124.7313 125.7294 109.52 111.0037 111.0665 108.7719 109.5446 107.5192 108.8392 111.341 109.6045 107.2779 110.1837 110.9466 107.3639 125.3341 115.8647 118.7605 122.698 111.2378 126.0392 125.2449 118.7225 116.0063 111.9774 109.6588 109.755 109.5767 108.9419 106.791 104.7933 110.1582 110.2686 111.2128 111.2867 109.0701 110.7141 110.8019 110.9136 108.6158 107.9508 107.7332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 6 6 6 17 17 17 4 4 10 10 18 18 4 4 4 8 8 8 18 18 18 4 4 4 19 19 19 20 20 20 6 6 21 21 22 22 4 4 23 23 24 24 5 5 25 25 26 26 10 10 27 27 11 11 11 28 28 28 13 13 13 29 29 29 30 30 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 12 12 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 3 9 34 35 36 8 10 18 8 10 18 8 10 18 7 19 20 7 19 20 7 19 20 12 23 24 12 23 24 12 23 24 1 7 1 7 1 7 11 25 26 11 25 26 11 25 26 8 21 22 8 21 22 8 21 22 1 5 1 5 1 5 2 3 2 3 2 3 13 27 13 27 13 27 14 28 14 28 16 29 30 16 29 30 31 32 33 31 32 33 31 32 -0.1643 178.1177 -179.0605 61.2299 -59.2067 -22.8767 97.8015 -140.2034 97.882 -141.4398 -19.4447 -142.1459 -21.4677 100.5273 33.4909 -84.341 156.7252 -88.196 153.9722 35.0384 152.4359 34.6041 -84.3297 68.9365 -53.198 -172.9603 -174.2229 63.6426 -56.1198 -52.7762 -174.9107 65.3269 -177.3815 4.1415 59.6395 -118.8374 -57.3093 124.2137 71.2723 -50.8944 -167.1617 -170.7271 67.1062 -49.1611 -53.347 -175.5137 68.219 -30.607 -152.3088 85.8087 87.1085 -34.5933 -156.4758 -153.2834 85.0148 -36.8676 -161.9769 16.4812 -37.5545 140.9035 79.228 -102.3139 -105.8295 72.3825 17.1864 -164.6016 135.3106 -46.4774 -111.7886 65.8502 10.0427 -172.3185 128.8054 -53.5559 176.1923 -1.8633 -1.384 -179.4395 -115.1237 6.7374 123.7536 62.979 -175.1599 -58.1437 60.7575 -178.6626 -59.0602 -61.1505 59.4294 179.0317 -177.6512 -57.0713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,11,10,6,7,9,4,5,8,12,1,3,2/CRV:4.3,5.3,12.3,13.3,14.1,15.1/rA:36O1OO1CCCCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5s7;s4;s5;s10;s2s3s9;s11;s13;s2;s14;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s13;s14;s14;s16;s16;s16;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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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 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 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 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13247 0.85918 0.97604 0.83701 1.20415 1.02270 1.16832 0.36405 0.32681 0.27106 1.13234 0.85931 0.95176 0.86955 1.20207 1.06563 1.18173 0.38718 0.21365 0.36596 1.13247 0.85918 0.97340 0.84719 1.06856 1.23208 1.10048 0.19845 0.42117 0.38070 1.17427 0.81409 0.72132 0.57290 0.92837 0.84990 0.86334 0.14920 -0.02080 0.02590 1.17424 0.81397 0.72684 0.58567 0.87077 0.89859 0.89636 0.01622 0.10960 0.06742 1.17424 0.81418 0.72180 0.63365 0.87441 0.90555 0.90549 0.13160 0.16720 0.17936 1.17419 0.81418 0.72883 0.59667 0.90677 0.93684 0.87218 0.13816 0.29605 0.07880 1.17466 0.81368 0.79719 0.35718 0.85805 0.71349 0.88950 0.12156 0.14279 0.07251 1.17420 0.81407 0.72639 0.66101 0.91704 0.87411 0.91808 0.18772 0.09075 0.21749 1.17423 0.81410 0.72619 0.67176 0.86706 0.89144 0.93833 0.09685 0.13860 0.25116 1.17442 0.81402 0.75702 0.46220 0.89117 0.84959 0.85863 0.02407 0.12335 0.16627 1.17458 0.81389 0.80772 0.22393 0.85987 0.82444 0.78181 0.06891 0.07827 0.14437 1.17444 0.81407 0.75699 0.47441 0.89988 0.84361 0.85080 0.02854 0.18880 0.19000 1.17423 0.81425 0.72806 0.62139 0.89126 0.88841 0.91333 0.14950 0.10261 0.16325 1.17427 0.81434 0.75062 0.65851 0.94450 0.83179 0.89425 0.17560 0.12873 0.15270 1.17423 0.81436 0.72852 0.66769 0.93158 0.88819 0.90089 0.22313 0.16867 0.18888 0.51902 0.20182 0.51809 0.22080 0.51913 0.24921 0.51910 0.25088 0.51319 0.22437 0.51290 0.22350 0.51439 0.23652 0.51239 0.23531 0.51837 0.26258 0.51315 0.24552 0.52006 0.24122 0.52302 0.24961 0.51782 0.26820 0.51873 0.28179 0.51260 0.23166 0.51636 0.27433 0.51557 0.27535 0.51574 0.24478 0.51420 0.24634 0.51433 0.24604 -0.2153 -2.1665 -2.3604 3.2111 -103.0914 -89.7831 -96.6116 -6.8808 -7.2742 -10.8316 -6.5960 6.7122 -0.1162 -6.8808 -7.2742 -10.8316 1.5035 -53.4340 1.9267 5.4755 -7.8834 -20.7853 -0.5371 -17.3585 3.0517 -15.5939 -2902.2158 -1938.1964 -621.9583 -36.7677 -53.3698 -47.6991 -92.3354 -19.3467 9.2116 -914.5821 -623.4871 -467.1419 -58.7410 -2.7240 -31.5996 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,11,10,6,7,9,4,5,8,12,1,3,2/CRV:4.3,5.3,12.3,13.3,14.1,15.1/rA:36O1OO1CCCCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5s7;s4;s5;s10;s2s3s9;s11;s13;s2;s14;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s13;s14;s14;s16;s16;s16;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.172800 0.000000 6.268098 2.329520 0.000000 3.679765 3.397167 3.188898 0.000000 2.482118 3.449845 3.921704 1.556149 0.000000 3.632866 4.736991 4.595634 1.565162 2.467704 0.000000 2.485653 4.992997 5.514189 2.472267 2.513702 1.546245 0.000000 1.254667 4.449861 5.258446 2.465514 1.542987 2.431875 1.534725 0.000000 4.512694 2.409317 2.471224 1.560108 2.592225 2.578317 3.260558 3.384634 0.000000 3.085864 4.510239 4.564673 2.615896 1.568895 3.405149 3.613000 2.550862 3.890067 0.000000 4.454089 4.320022 3.961456 3.202184 2.544424 4.375135 4.882611 3.889873 4.178652 1.511992 0.000000 5.293113 1.400897 1.252416 2.536377 3.147328 3.921190 4.583870 4.313639 1.517338 4.145999 3.914057 0.000000 5.620996 5.093321 4.085695 3.755352 3.577595 4.845135 5.670584 4.930815 4.732017 2.551605 1.359208 4.406384 0.000000 6.985208 5.532954 4.227691 4.903943 4.851970 6.126784 7.037247 6.299565 5.571061 3.968676 2.552494 4.886169 1.514116 0.000000 6.293210 1.484782 2.735397 4.654081 4.569814 6.099674 6.399753 5.696900 3.781743 5.313583 4.754117 2.443144 5.418610 5.486384 0.000000 7.771020 5.546232 3.699156 5.015973 5.410819 6.223319 7.366025 6.895195 5.412309 4.872151 3.599516 4.659528 2.542548 1.553046 5.491988 0.000000 4.512472 3.788283 2.883901 1.105306 2.200612 2.214689 3.408662 3.354005 2.164507 2.641713 2.812067 2.689855 2.982274 4.048983 4.822021 4.035858 0.000000 2.786648 2.653026 3.655741 2.224946 1.108307 3.366882 3.266885 2.160642 2.638198 2.174091 2.706327 2.770154 3.886364 4.939578 3.671037 5.520801 2.842905 0.000000 3.978430 5.576605 5.161132 2.197798 2.906531 1.106272 2.183381 2.900933 3.488692 3.337586 4.329001 4.677746 4.605216 5.953231 6.849397 6.112572 2.409147 3.956865 0.000000 4.570310 5.051113 4.747000 2.229549 3.430070 1.104027 2.223550 3.390242 2.683575 4.445616 5.272175 4.125808 5.610633 6.772078 6.443934 6.635177 2.746845 4.194347 1.779618 0.000000 2.741733 6.085351 6.562123 3.439764 3.387696 2.248145 1.103137 2.186559 4.333792 4.199662 5.586824 5.672500 6.327164 7.762772 7.479967 8.154762 4.250337 4.206409 2.462859 2.799042 0.000000 2.927370 4.819353 5.624109 2.951114 3.100860 2.209198 1.109009 2.154728 3.199592 4.440292 5.606499 4.564431 6.452256 7.732232 6.277264 7.963896 3.997758 3.562937 3.087180 2.471489 1.776053 0.000000 4.163009 2.433753 3.319699 2.211273 2.806500 2.866606 3.027963 3.175883 1.103630 4.312366 4.811943 2.154239 5.567481 6.467857 3.912953 6.426584 3.093046 2.676571 3.921564 2.953527 4.101799 2.634239 0.000000 5.392718 3.214183 2.712670 2.183014 3.530030 2.771029 3.723551 4.205852 1.105331 4.725010 4.964813 2.129275 5.287182 6.038152 4.477703 5.619441 2.515890 3.720339 3.621619 2.440932 4.701635 3.601911 1.796549 0.000000 3.460152 5.349555 5.091247 2.797162 2.203299 3.168351 3.556771 2.849211 4.287960 1.107668 2.160730 4.766737 2.687733 4.201262 6.235372 5.015041 2.656778 3.092955 2.750611 4.197428 3.937060 4.547645 4.794328 4.937861 0.000000 2.714001 5.049446 5.461011 3.528966 2.172804 4.158906 3.987349 2.666664 4.711848 1.107806 2.170477 4.944549 3.316025 4.643777 5.772294 5.738027 3.716795 2.524539 4.098847 5.244044 4.428566 4.783696 4.941481 5.628548 1.785100 0.000000 4.693376 3.898580 3.887959 3.732588 2.916711 5.061054 5.414995 4.269641 4.383615 2.226271 1.102565 3.813178 2.122548 2.776748 4.064268 3.855229 3.495597 2.633256 5.194268 5.928473 6.201814 5.990823 4.902504 5.271273 3.122653 2.557856 0.000000 5.767481 5.763018 4.590643 3.774288 3.822278 4.562600 5.522116 5.005648 4.943119 2.776819 2.122660 4.898825 1.103196 2.230336 6.265598 2.900210 2.899771 4.397305 4.098136 5.284205 6.050544 6.401458 5.823159 5.347754 2.452235 3.612391 3.097749 0.000000 7.033521 5.201932 4.204951 5.227082 4.978724 6.589085 7.348539 6.452341 5.715229 4.186444 2.674795 4.815080 2.155539 1.107183 4.910065 2.188633 4.527506 4.823192 6.559045 7.268601 8.140344 7.955609 6.511524 6.301598 4.671161 4.710629 2.435596 3.122296 0.000000 7.677994 6.624220 5.319178 5.817724 5.700565 6.920054 7.822772 7.068453 6.606235 4.612290 3.280058 5.986617 2.158597 1.109619 6.541767 2.182201 4.934779 5.861502 6.606959 7.593554 8.455923 8.596563 7.504323 7.049960 4.697180 5.170193 3.563835 2.571235 1.779585 0.000000 7.386143 4.614697 2.635125 4.402703 4.939669 5.704617 6.846249 6.442561 4.541576 4.720043 3.552182 3.679643 2.814783 2.201074 4.597189 1.104320 3.503438 4.953980 5.774271 6.030936 7.723717 7.321107 5.552096 4.716861 4.985004 5.646996 3.704424 3.264063 2.544181 3.105243 0.000000 8.784170 6.212373 4.350984 6.059738 6.431700 7.300062 8.439991 7.938255 6.324646 5.884918 4.528580 5.419143 3.500685 2.203366 5.926781 1.105884 5.102094 6.445504 7.210192 7.672987 9.248267 9.002377 7.324135 6.497648 6.072805 6.689927 4.622699 3.904942 2.535232 2.511612 1.795048 0.000000 7.985307 6.170605 4.188093 5.072239 5.650811 6.062235 7.332432 7.041609 5.609100 5.085495 4.017038 5.112141 2.805545 2.205261 6.313481 1.106515 3.997088 5.958282 5.804375 6.397444 8.033369 7.994097 6.676486 5.664676 4.989163 6.021118 4.522017 2.721901 3.112972 2.548918 1.788046 1.786836 0.000000 6.361523 2.060327 3.800316 5.326539 5.011531 6.696482 6.763225 5.953046 4.468045 5.793125 5.357372 3.321473 6.181897 6.304603 1.098757 6.466053 5.642025 3.987511 7.494858 7.085421 7.813853 6.550808 4.356299 5.241999 6.792327 6.071239 4.557593 7.068339 5.632686 7.320820 5.626560 6.882587 7.319202 0.000000 7.235630 2.132911 2.731787 5.212119 5.395414 6.625893 7.072679 6.541564 4.147206 6.169890 5.532418 2.741643 6.005692 5.901791 1.102804 5.629099 5.284929 4.595020 7.391994 6.814980 8.171722 6.890554 4.352170 4.605388 7.013027 6.730615 4.917383 6.803865 5.368930 6.958499 4.655229 5.937993 6.429498 1.816678 0.000000 6.333232 2.134597 2.708060 4.673948 4.467417 6.208108 6.600072 5.760556 4.120237 4.887701 4.072265 2.728871 4.649131 4.563303 1.103197 4.700161 4.648393 3.622021 6.810360 6.670070 7.648269 6.658455 4.450248 4.858075 5.818037 5.339353 3.287293 5.587658 3.887462 5.577823 3.929494 5.086729 5.612349 1.817804 1.796723 0.000000 0.5659481 0.3712940 0.2891110 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= 195 195 195 196 196 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8620 LenP2D= 28166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.59D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 196 196 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -731.660053358117 -731.796673699764 -0.136620341647 -731.905328784639 -0.108655084875 -731.222852595869 0.682476188770 -732.007305344245 -0.784452748376 -732.057783084427 -0.050477740182 -732.069382495737 -0.011599411310 -732.069693601601 -0.000311105864 -732.069728356260 -0.000034754660 -732.069734063481 -0.000005707221 -732.069702682989 0.000031380492 -732.069702934671 -0.000000251682 -732.069702864194 0.000000070477 -732.069702959136 -0.000000094942 -732.069702964843 -0.000000005707 -732.069702965145 -0.000000000302 -732.069702965194 -0.000000000048 -732.069702965172 0.000000000021 -732.069702965 18 7.295597965459e+02 -4.001252606979e+03 1.393066480257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.47178249e-02 -8.52354735e-01 -9.28638865e-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 35 36 8 8 8 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 0.019039482 0.018472433 0.042792001 0.018487636 -0.002780849 -0.002061343 -0.040890452 -0.005695997 0.012104758 -0.011305579 -0.008640597 -0.006434553 0.009656346 -0.005001039 -0.015406887 0.001980682 0.001235929 -0.013290640 -0.009114286 0.002842162 -0.008988038 0.000145463 -0.006370755 -0.007858637 0.002227271 0.004469303 0.002346199 -0.011160240 0.002892124 0.010445542 0.006986857 0.007454287 0.001196137 0.030855205 0.019324612 -0.020460823 -0.008629474 0.000677164 -0.000066605 -0.000528286 0.005500011 0.003988921 -0.005080720 -0.020795555 0.013324209 -0.004364844 -0.008139811 -0.005262397 -0.006798031 -0.000994056 0.002252602 -0.003278067 -0.003137680 0.005970513 -0.003222598 0.004190981 -0.002270267 -0.000658730 -0.002959637 -0.006653186 0.008658994 0.004312037 0.001883308 0.008653023 -0.001502013 -0.000317696 0.005734091 -0.003226149 -0.000207778 0.001253390 -0.001751863 -0.007532439 -0.001606715 0.003089275 -0.005897123 0.005507743 0.002911446 0.006653632 0.000521728 -0.006554367 0.005838612 0.001749674 0.006520330 -0.007042598 -0.000394681 -0.002045204 0.006382106 -0.006939733 0.003682263 -0.001791506 0.005495105 -0.002746470 0.001306992 -0.007107085 -0.004325092 -0.001424945 0.001403397 0.001121195 -0.006655553 0.006153534 -0.000691261 -0.000974188 -0.007365066 -0.002379952 -0.000372724 -0.006065034 0.001042797 0.004484393 0.042792001 0.009617834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -732.087157857527 -732.087175155275 -0.000017297748 -732.087174917728 0.000000237547 -732.087175241274 -0.000000323546 -732.087175252046 -0.000000010772 -732.087175254632 -0.000000002586 -732.087175254864 -0.000000000232 -732.087175254851 0.000000000013 -732.087175254891 -0.000000000040 -732.087175255 9 7.284179879109e+02 -3.984046020982e+03 1.385115447193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814451 -18.765793 -18.757793 -10.033249 -9.987365 -9.955395 -9.919311 -9.919233 -9.912258 -9.909388 -9.908991 -9.905112 -9.897533 -9.897021 -9.892812 -9.873890 -1.012628 -0.953168 -0.934855 -0.781340 -0.728294 -0.708314 -0.693632 -0.658462 -0.645435 -0.608757 -0.591566 -0.541222 -0.521632 -0.507509 -0.494048 -0.476578 -0.460159 -0.431601 -0.429924 -0.419259 -0.411601 -0.406173 -0.398721 -0.390148 -0.379329 -0.376750 -0.365416 -0.360242 -0.350419 -0.346453 -0.343415 -0.329755 -0.320663 -0.316207 -0.313308 -0.305139 -0.297492 -0.293372 -0.287802 -0.286613 -0.282548 -0.263357 -0.232748 -0.213207 -0.196334 -0.069530 -0.052639 -0.014251 0.035994 0.067924 0.079318 0.084227 0.085770 0.101243 0.106192 0.112662 0.118598 0.127506 0.129589 0.132365 0.141325 0.143401 0.151384 0.155442 0.164093 0.164778 0.168346 0.174706 0.177357 0.181930 0.186713 0.192961 0.195496 0.202626 0.206537 0.213117 0.215831 0.223695 0.232130 0.237614 0.247046 0.258708 0.263440 0.269451 0.274323 0.279214 0.281749 0.287108 0.304768 0.309417 0.316061 0.324670 0.330566 0.338765 0.349523 0.357363 0.366967 0.379823 0.383820 0.389656 0.398166 0.400947 0.411990 0.431150 0.435978 0.443144 0.456160 0.463770 0.472109 0.477873 0.492243 0.500262 0.509247 0.527273 0.536655 0.541976 0.552373 0.564181 0.590139 0.611851 0.613840 0.651966 0.676694 0.695607 0.727795 0.737880 0.754904 0.775200 0.794792 0.815736 0.820379 0.854998 0.856636 0.872737 0.880972 0.895740 0.913183 0.932907 0.964294 0.967722 0.986339 1.010165 1.021710 1.039808 1.053726 1.066251 1.084304 1.094104 1.099517 1.107995 1.126295 1.132837 1.148829 1.168813 1.172576 1.197473 1.229146 1.252068 1.285370 1.339254 1.362867 1.381027 1.398575 1.432585 1.469523 1.693001 1.707092 1.742366 22.379454 22.404007 22.475268 22.502554 22.564074 22.571173 22.599859 22.644951 22.656909 22.665068 22.676246 22.690909 22.740251 41.501798 41.551610 41.557971 29.116024 29.116707 29.116667 15.956848 15.955886 15.958419 15.958244 15.955589 15.956199 15.957784 15.955674 15.957164 15.955404 15.957410 15.958392 15.957706 2.491229 2.654243 2.826856 1.372641 1.439702 1.537496 1.386067 1.596039 1.504529 1.547338 1.468456 1.415148 1.583235 1.582634 1.089059 1.320526 1.254258 1.346582 1.421445 1.290758 1.863338 1.108282 1.150191 1.147493 1.214178 1.616233 1.277514 1.222207 1.522959 1.440224 1.232200 1.555215 1.339541 1.712335 1.208705 1.683927 1.626046 1.356271 1.314364 1.101185 1.428352 2.295373 2.405390 1.344710 2.124403 1.977242 2.273758 1.413996 1.937134 0.974700 1.316674 1.104911 1.049676 1.147163 1.074550 1.076932 1.169491 1.343127 1.351961 1.219361 1.315574 1.474184 1.347204 1.228721 1.276770 1.540641 1.235324 1.146633 1.291209 1.057483 1.301922 1.228145 1.217960 1.196555 1.838473 1.440921 1.506590 1.472264 1.475458 1.357207 1.449767 1.364344 1.879018 1.450072 1.651198 1.291731 1.291847 1.370206 1.709283 1.657195 1.569012 1.855171 1.515918 1.612909 1.857905 1.499318 1.753191 1.728931 1.870111 1.899002 2.125754 2.330953 1.913294 2.387516 1.960318 2.454882 1.735219 2.335797 1.805595 2.025490 2.139926 2.556443 2.278460 2.702668 1.993208 1.998706 2.222878 2.203400 2.188329 1.819099 2.523897 1.907078 2.537582 2.363221 2.196428 2.442443 2.553220 2.518801 2.547499 2.664578 2.764928 2.671689 2.893698 2.784268 2.869242 2.921461 2.928720 2.973123 2.990648 2.972574 3.068870 2.776835 2.747228 2.711840 2.794768 2.776269 2.637840 2.659623 2.638672 2.693674 2.927463 2.780426 2.675657 2.730978 2.721917 2.722942 2.732355 2.788753 2.826084 2.743568 2.754670 2.811466 2.908485 3.026709 2.953418 5.152442 5.249737 5.234007 57.413998 57.403787 57.409682 57.391774 57.403718 57.411808 57.406652 57.394796 57.380749 57.387918 57.374269 57.390106 57.396474 105.847854 105.842161 105.842215 7.284179879109D+02 PT5828.500S Sat Jun 3 03:17:12 2017 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 O O O 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 -0.161798 -0.229166 -0.213692 -0.078486 -0.159683 -0.507471 -0.542659 0.059389 -0.580860 -0.569731 -0.120759 0.222223 -0.221557 -0.446282 -0.525306 -0.686141 0.279153 0.261108 0.231664 0.230020 0.262435 0.263603 0.249083 0.252291 0.219051 0.241328 0.238721 0.227373 0.213975 0.199480 0.255743 0.209313 0.209075 0.239481 0.239454 0.239628 0.00000 -9.95539 -9.91931 -9.91923 -9.91226 -9.90939 -9.90899 -9.90511 -9.89753 -9.89702 -9.89281 -9.87389 -1.01263 -0.95317 -0.93486 -0.78134 -0.72829 -0.70831 -0.69363 -0.65846 -0.64543 -0.60876 -0.59157 -0.54122 -0.52163 -0.50751 -0.49405 -0.47658 -0.46016 -0.43160 -0.42992 -0.41926 -0.41160 -0.40617 -0.39872 -0.39015 -0.37933 -0.37675 -0.36542 -0.36024 -0.35042 -0.34645 -0.34342 -0.32976 -0.32066 -0.31621 -0.31331 -0.30514 -0.29749 -0.29337 -0.28780 -0.28661 -0.28255 -0.26336 -0.23275 -0.21321 -0.19633 -0.06953 -0.05264 -0.01425 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13254 0.85913 0.97917 0.85378 1.19408 1.03178 1.14226 0.37828 0.33527 0.27732 1.13244 0.85924 0.95503 0.89181 1.19240 1.13996 1.07388 0.40969 0.35299 0.26206 1.13253 0.85914 0.97511 0.86035 1.05102 1.13005 1.19639 0.23052 0.39562 0.41097 1.17435 0.81408 0.72225 0.60138 0.92107 0.82785 0.85678 0.16171 -0.00470 0.03312 1.17432 0.81400 0.72391 0.61298 0.85079 0.89424 0.88363 0.02595 0.12615 0.05057 1.17430 0.81421 0.72192 0.65131 0.86222 0.89874 0.89525 0.12406 0.16827 0.17108 1.17426 0.81419 0.72646 0.63045 0.89717 0.93020 0.85520 0.13594 0.27978 0.08437 1.17474 0.81374 0.79753 0.37478 0.83556 0.70915 0.87488 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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 O O O 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 -0.183602 -0.269491 -0.241703 -0.107884 -0.156539 -0.481350 -0.528014 0.091034 -0.543275 -0.544056 -0.159385 0.259126 -0.167862 -0.441637 -0.505746 -0.686109 0.272029 0.266105 0.226984 0.227066 0.259728 0.248339 0.239646 0.232855 0.214284 0.241713 0.217869 0.217256 0.202578 0.200739 0.265834 0.210372 0.203628 0.235670 0.244104 0.239691 0.00000 -1.36953403e-01 -5.58073191e-01 -6.34759198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3481 -1.4185 -1.6134 2.1763 -101.3447 -95.4341 -98.0358 -6.3021 -11.1861 -14.1952 -3.0732 2.8375 0.2357 -6.3021 -11.1861 -14.1952 3.0015 -31.6221 14.0463 -0.6429 -11.0810 -20.8788 2.7821 -15.4570 10.2791 -6.2027 -2815.1930 -1838.0706 -787.1753 -284.4882 -26.5178 -274.3361 -130.9838 15.8985 -47.1463 -865.2009 -647.1885 -462.0344 -74.2978 -35.4656 -118.8981 0 -732.0871753 4.57E-9 8.66E-6 -2.2848456,2.1095779,0.1752676,-4.685425,-8.3165697,-10.5538061 C01 [X(C13H20O3)] -0.1369534 -0.5580732 -0.6347592 @ -0.000005971 -0.000006724 -0.000008307 -0.000012542 -0.000003010 -0.000022343 -0.000014490 0.000003081 0.000006755 0.000007210 -0.000000697 0.000009873 -0.000021297 -0.000002622 0.000003790 -0.000003189 -0.000027524 -0.000003780 0.000009746 0.000026680 0.000011674 0.000029259 -0.000008674 0.000001894 -0.000009329 -0.000005811 -0.000019181 0.000000201 0.000005141 -0.000008720 -0.000002219 0.000006594 0.000007784 -0.000007162 -0.000002193 -0.000008364 0.000002218 0.000004823 0.000009082 0.000009436 -0.000001296 -0.000001047 0.000000141 0.000001884 -0.000004914 0.000000366 0.000012537 0.000004132 -0.000004908 0.000004458 -0.000002571 0.000008268 0.000002823 -0.000002624 0.000001667 0.000003644 0.000005758 -0.000001325 0.000006592 -0.000001263 0.000007487 -0.000012727 -0.000004279 -0.000006423 -0.000020657 -0.000001221 0.000009036 0.000005442 -0.000005351 0.000007866 -0.000003423 0.000009119 0.000007886 -0.000009015 0.000011831 0.000008562 -0.000005796 0.000004132 0.000003445 -0.000006154 0.000001342 0.000004483 -0.000002069 0.000001559 0.000000007 0.000005098 0.000000657 0.000000711 0.000010858 0.000005914 -0.000004769 0.000006285 0.000003715 -0.000001734 0.000008961 0.000004721 -0.000005192 0.000012946 0.000002983 -0.000005786 -0.000006879 -0.000004648 -0.000004793 -0.000002329 -0.000001789 -0.000006866 -0.000000246 -0.000006312 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,11,10,6,7,9,4,5,8,12,1,3,2/CRV:4.3,5.3,12.3,13.3,14.1,15.1/rA:36O1OO1CCCCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5s7;s4;s5;s10;s2s3s9;s11;s13;s2;s14;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s13;s14;s14;s16;s16;s16;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000062388 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,15,14,13,11,10,6,7,9,4,5,8,12,1,3,2/CRV:4.3,5.3,12.3,13.3,14.1,15.1/rA:36O1OO1CCCCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5s7;s4;s5;s10;s2s3s9;s11;s13;s2;s14;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s13;s14;s14;s16;s16;s16;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9732.inp" -scrdir="/scratch/" chk=000062388-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000062388 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 16 16 16 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 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 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 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 (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| 0.000281 0.000073 0.059596 0.021105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.197900e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.4254429739 200 464 200 61 61 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 36 36 36 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,11,10,6,7,9,4,5,8,12,1,3,2/CRV:4.3,5.3,12.3,13.3,14.1,15.1/rA:36O1OO1CCCCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5s7;s4;s5;s10;s2s3s9;s11;s13;s2;s14;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s13;s14;s14;s16;s16;s16;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.172800 0.000000 6.268097 2.329520 0.000000 3.679765 3.397167 3.188897 0.000000 2.482118 3.449845 3.921704 1.556149 0.000000 3.632865 4.736991 4.595634 1.565163 2.467705 0.000000 2.485652 4.992997 5.514188 2.472267 2.513702 1.546245 0.000000 1.254667 4.449861 5.258445 2.465514 1.542987 2.431874 1.534725 0.000000 4.512695 2.409317 2.471223 1.560109 2.592226 2.578318 3.260559 3.384634 0.000000 3.085864 4.510239 4.564672 2.615895 1.568896 3.405149 3.613001 2.550862 3.890067 0.000000 4.454089 4.320022 3.961455 3.202184 2.544424 4.375135 4.882611 3.889874 4.178653 1.511992 0.000000 5.293113 1.400897 1.252415 2.536376 3.147327 3.921190 4.583870 4.313639 1.517338 4.145998 3.914057 0.000000 5.620996 5.093321 4.085695 3.755351 3.577595 4.845135 5.670584 4.930815 4.732016 2.551604 1.359208 4.406384 0.000000 6.985208 5.532954 4.227691 4.903943 4.851970 6.126785 7.037247 6.299566 5.571061 3.968676 2.552494 4.886169 1.514117 0.000000 6.293210 1.484781 2.735397 4.654080 4.569814 6.099673 6.399753 5.696900 3.781743 5.313582 4.754117 2.443144 5.418610 5.486385 0.000000 7.771020 5.546231 3.699156 5.015972 5.410819 6.223319 7.366024 6.895195 5.412308 4.872151 3.599516 4.659527 2.542548 1.553047 5.491987 0.000000 4.512471 3.788283 2.883900 1.105306 2.200612 2.214689 3.408662 3.354005 2.164507 2.641713 2.812067 2.689855 2.982275 4.048984 4.822020 4.035858 0.000000 2.786648 2.653026 3.655741 2.224946 1.108307 3.366882 3.266885 2.160642 2.638199 2.174091 2.706327 2.770154 3.886363 4.939578 3.671037 5.520801 2.842905 0.000000 3.978430 5.576605 5.161131 2.197799 2.906532 1.106272 2.183381 2.900933 3.488692 3.337586 4.329001 4.677746 4.605215 5.953231 6.849397 6.112572 2.409147 3.956865 0.000000 4.570309 5.051114 4.747001 2.229550 3.430071 1.104027 2.223550 3.390242 2.683576 4.445617 5.272176 4.125809 5.610633 6.772079 6.443935 6.635178 2.746845 4.194348 1.779618 0.000000 2.741732 6.085351 6.562122 3.439764 3.387696 2.248144 1.103136 2.186559 4.333793 4.199662 5.586824 5.672499 6.327164 7.762772 7.479967 8.154762 4.250337 4.206409 2.462859 2.799042 0.000000 2.927370 4.819354 5.624109 2.951114 3.100861 2.209198 1.109009 2.154728 3.199593 4.440293 5.606499 4.564432 6.452256 7.732232 6.277264 7.963896 3.997758 3.562938 3.087181 2.471488 1.776053 0.000000 4.163009 2.433754 3.319699 2.211273 2.806500 2.866606 3.027963 3.175883 1.103631 4.312366 4.811943 2.154239 5.567481 6.467858 3.912953 6.426583 3.093046 2.676572 3.921564 2.953528 4.101799 2.634239 0.000000 5.392718 3.214183 2.712670 2.183014 3.530030 2.771029 3.723551 4.205852 1.105331 4.725010 4.964813 2.129275 5.287182 6.038152 4.477703 5.619440 2.515889 3.720339 3.621619 2.440932 4.701635 3.601911 1.796549 0.000000 3.460152 5.349555 5.091247 2.797163 2.203299 3.168352 3.556771 2.849212 4.287961 1.107669 2.160730 4.766737 2.687732 4.201262 6.235373 5.015041 2.656779 3.092955 2.750611 4.197429 3.937061 4.547645 4.794329 4.937861 0.000000 2.714001 5.049445 5.461011 3.528966 2.172804 4.158906 3.987349 2.666664 4.711848 1.107807 2.170477 4.944549 3.316025 4.643777 5.772294 5.738028 3.716795 2.524538 4.098848 5.244045 4.428566 4.783696 4.941481 5.628548 1.785100 0.000000 4.693376 3.898579 3.887958 3.732587 2.916710 5.061054 5.414995 4.269641 4.383615 2.226271 1.102565 3.813177 2.122548 2.776748 4.064268 3.855229 3.495597 2.633256 5.194268 5.928474 6.201814 5.990823 4.902504 5.271273 3.122653 2.557856 0.000000 5.767481 5.763018 4.590642 3.774288 3.822279 4.562600 5.522116 5.005648 4.943120 2.776819 2.122660 4.898825 1.103196 2.230336 6.265598 2.900210 2.899772 4.397305 4.098136 5.284206 6.050544 6.401458 5.823159 5.347755 2.452235 3.612392 3.097749 0.000000 7.033521 5.201932 4.204950 5.227081 4.978723 6.589085 7.348539 6.452340 5.715228 4.186443 2.674794 4.815080 2.155538 1.107183 4.910065 2.188633 4.527505 4.823191 6.559045 7.268601 8.140343 7.955608 6.511524 6.301598 4.671160 4.710629 2.435595 3.122295 0.000000 7.677993 6.624219 5.319178 5.817723 5.700565 6.920054 7.822771 7.068452 6.606235 4.612289 3.280057 5.986616 2.158597 1.109619 6.541767 2.182202 4.934779 5.861502 6.606959 7.593555 8.455922 8.596563 7.504323 7.049960 4.697180 5.170193 3.563834 2.571235 1.779584 0.000000 7.386143 4.614697 2.635125 4.402702 4.939669 5.704617 6.846249 6.442560 4.541575 4.720043 3.552181 3.679643 2.814783 2.201074 4.597190 1.104320 3.503438 4.953980 5.774270 6.030936 7.723717 7.321106 5.552096 4.716861 4.985004 5.646996 3.704423 3.264063 2.544181 3.105243 0.000000 8.784170 6.212373 4.350985 6.059738 6.431700 7.300062 8.439991 7.938256 6.324646 5.884917 4.528580 5.419143 3.500686 2.203366 5.926782 1.105884 5.102094 6.445504 7.210192 7.672988 9.248267 9.002378 7.324135 6.497649 6.072805 6.689927 4.622699 3.904942 2.535232 2.511612 1.795048 0.000000 7.985307 6.170605 4.188093 5.072238 5.650811 6.062236 7.332431 7.041609 5.609099 5.085495 4.017038 5.112141 2.805545 2.205261 6.313481 1.106515 3.997088 5.958282 5.804375 6.397445 8.033368 7.994097 6.676486 5.664676 4.989163 6.021119 4.522016 2.721901 3.112971 2.548918 1.788046 1.786835 0.000000 6.361523 2.060327 3.800316 5.326539 5.011531 6.696482 6.763225 5.953046 4.468045 5.793125 5.357372 3.321474 6.181897 6.304603 1.098757 6.466053 5.642025 3.987511 7.494858 7.085422 7.813853 6.550808 4.356299 5.242000 6.792327 6.071239 4.557593 7.068339 5.632686 7.320820 5.626561 6.882588 7.319202 0.000000 7.235630 2.132911 2.731788 5.212119 5.395413 6.625893 7.072680 6.541564 4.147206 6.169890 5.532419 2.741644 6.005693 5.901792 1.102804 5.629099 5.284929 4.595020 7.391994 6.814981 8.171722 6.890555 4.352171 4.605389 7.013027 6.730614 4.917383 6.803865 5.368930 6.958499 4.655229 5.937994 6.429498 1.816678 0.000000 6.333233 2.134596 2.708059 4.673948 4.467417 6.208108 6.600072 5.760556 4.120237 4.887700 4.072266 2.728871 4.649131 4.563303 1.103197 4.700161 4.648393 3.622021 6.810360 6.670070 7.648269 6.658455 4.450248 4.858075 5.818037 5.339353 3.287293 5.587659 3.887463 5.577823 3.929494 5.086730 5.612349 1.817804 1.796723 0.000000 C13H20O3 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 0 204.13729999999993 AuxInfo=1/0/N:16,15,14,13,11,10,6,7,9,4,5,8,12,1,3,2/CRV:4.3,5.3,12.3,13.3,14.1,15.1/rA:36O1OO1CCCCC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5s7;s4;s5;s10;s2s3s9;s11;s13;s2;s14;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s13;s14;s14;s16;s16;s16;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5659481 0.3712940 0.2891110 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= 9316 NPrTT= 46756 LenC2= 8620 LenP2D= 28166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.59D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -731.701522540846 -731.822519515116 -0.120996974270 -731.895360227374 -0.072840712258 -731.355162149796 0.540198077578 -732.046516722076 -0.691354572280 -732.082704885151 -0.036188163075 -732.087034119462 -0.004329234311 -732.087205625236 -0.000171505773 -732.087219330945 -0.000013705709 -732.087046950792 0.000172380153 -732.087047112750 -0.000000161958 -732.087047382746 -0.000000269996 -732.087047572296 -0.000000189551 -732.087047580520 -0.000000008224 -732.087047584053 -0.000000003533 -732.087047584189 -0.000000000136 -732.087047584204 -0.000000000015 -732.087047584 17 7.284186774461e+02 -3.984047097323e+03 1.385115929319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085743. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.48D-15 1.00D-09 XBig12= 2.15D+02 4.99D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.48D-15 1.00D-09 XBig12= 7.85D+01 2.90D+00. 108 vectors produced by pass 2 Test12= 8.48D-15 1.00D-09 XBig12= 1.84D-01 3.45D-02. 108 vectors produced by pass 3 Test12= 8.48D-15 1.00D-09 XBig12= 6.31D-05 5.90D-04. 57 vectors produced by pass 4 Test12= 8.48D-15 1.00D-09 XBig12= 5.26D-09 4.95D-06. 4 vectors produced by pass 5 Test12= 8.48D-15 1.00D-09 XBig12= 3.90D-13 5.74D-08. 1 vectors produced by pass 6 Test12= 8.48D-15 1.00D-09 XBig12= 2.12D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 494 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.050 2.321 128.046 -5.276 -6.359 134.299 280.742 14.681 200.815 -38.765 -20.987 246.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2408.700S Sat Jun 3 03:27:29 2017 -18.81443 -18.76576 -18.75780 -10.03323 -9.98737 -9.95539 -9.91930 -9.91922 -9.91225 -9.90938 -9.90899 -9.90511 -9.89752 -9.89700 -9.89281 -9.87389 -1.01262 -0.95317 -0.93485 -0.78134 -0.72829 -0.70831 -0.69363 -0.65846 -0.64543 -0.60875 -0.59156 -0.54122 -0.52163 -0.50751 -0.49404 -0.47658 -0.46015 -0.43160 -0.42992 -0.41926 -0.41160 -0.40617 -0.39872 -0.39015 -0.37933 -0.37675 -0.36542 -0.36024 -0.35042 -0.34645 -0.34341 -0.32976 -0.32066 -0.31620 -0.31331 -0.30514 -0.29749 -0.29337 -0.28780 -0.28661 -0.28255 -0.26334 -0.23273 -0.21320 -0.19633 -0.06953 -0.05263 -0.01423 0.03601 0.06795 0.07935 0.08424 0.08577 0.10126 0.10619 0.11266 0.11860 0.12750 0.12959 0.13238 0.14133 0.14340 0.15140 0.15547 0.16411 0.16478 0.16835 0.17470 0.17738 0.18193 0.18672 0.19297 0.19550 0.20263 0.20655 0.21312 0.21585 0.22370 0.23214 0.23763 0.24705 0.25871 0.26344 0.26945 0.27433 0.27926 0.28175 0.28711 0.30477 0.30943 0.31610 0.32467 0.33057 0.33875 0.34953 0.35739 0.36697 0.37985 0.38382 0.38970 0.39816 0.40094 0.41199 0.43116 0.43598 0.44315 0.45617 0.46379 0.47215 0.47789 0.49229 0.50027 0.50926 0.52731 0.53672 0.54198 0.55237 0.56426 0.59014 0.61185 0.61386 0.65201 0.67671 0.69563 0.72780 0.73790 0.75494 0.77523 0.79478 0.81575 0.82039 0.85504 0.85664 0.87274 0.88098 0.89575 0.91319 0.93290 0.96430 0.96773 0.98634 1.01016 1.02171 1.03981 1.05373 1.06625 1.08431 1.09411 1.09952 1.10800 1.12631 1.13285 1.14883 1.16882 1.17259 1.19747 1.22913 1.25206 1.28536 1.33926 1.36286 1.38103 1.39858 1.43262 1.46954 1.69300 1.70708 1.74242 22.37946 22.40402 22.47527 22.50256 22.56408 22.57117 22.59987 22.64496 22.65691 22.66507 22.67626 22.69092 22.74026 41.50182 41.55163 41.55797 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 O O O 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 -0.183551 -0.269568 -0.241801 -0.107296 -0.156361 -0.481310 -0.528218 0.090942 -0.543518 -0.544183 -0.159206 0.259369 -0.167867 -0.441665 -0.505677 -0.685914 0.271780 0.265980 0.226966 0.227036 0.259767 0.248381 0.239640 0.232877 0.214294 0.241709 0.217774 0.217250 0.202567 0.200720 0.265737 0.210354 0.203610 0.235676 0.244077 0.239629 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 O O O C C C C C C C C C C C C C -0.183551 -0.269568 -0.241801 0.164484 0.109619 -0.027308 -0.020070 0.090942 -0.071001 -0.088180 0.058568 0.259369 0.049383 -0.038378 0.213705 -0.006213 0.00000 -3.59798416e-01 4.69242069e-01 6.19404258e-01 1.77050498e+02 2.32065932e+00 1.28045600e+02 -5.27645929e+00 -6.35879207e+00 1.34298698e+02 -13.2082 -9.4397 -6.7456 -0.0003 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