Gaussian 09 GINC-KIMIK2034 CBGUSER 000097868 EM64L-G09RevD.01 21-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 240.12479999999988 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,17,18,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:40OOOOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s3;s4s11;s7;s7;s8;s8;s1s5s11;s2s6s12;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10039.inp" -scrdir="/scratch/" chk=000097868.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 000097868 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 17 10 18 11 39 12 40 17 18 9 13 14 19 10 15 16 20 21 22 23 24 12 17 25 18 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4308 1.3653 1.4309 1.3652 1.4225 0.9728 1.4225 0.9726 1.2244 1.2243 1.5311 1.5302 1.5271 1.0975 1.5312 1.5301 1.527 1.0974 1.0971 1.0968 1.0971 1.0967 1.5305 1.52 1.0952 1.52 1.0958 1.0949 1.0953 1.0953 1.0953 1.0951 1.0951 1.095 1.0954 1.0953 1.0953 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 10 11 12 9 9 9 13 13 14 10 10 10 15 15 16 1 1 1 7 7 21 2 2 2 8 8 23 3 3 3 12 12 17 4 4 4 11 11 18 7 7 7 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 1 1 5 2 2 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 18 39 40 13 14 19 14 19 19 15 16 20 16 20 20 7 21 22 21 22 22 8 23 24 23 24 24 12 17 25 17 25 25 11 18 26 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 5 11 11 6 12 12 115.5445 115.5495 107.879 107.5348 111.3573 110.4222 108.5051 110.3318 107.3666 108.755 111.3603 110.417 108.4944 110.3411 107.3683 108.7569 109.9176 109.2236 108.7966 110.3066 109.7388 108.8271 109.9195 109.2206 108.7935 110.3016 109.7376 108.8375 108.4523 107.7604 106.8588 113.8177 111.4599 108.2039 108.4403 107.7648 107.2081 113.8174 110.9182 108.4431 111.1945 111.2246 110.7151 108.0299 107.544 107.9825 111.3184 110.7942 110.8145 108.039 108.0095 107.7266 111.1952 111.2294 110.7162 108.0273 107.5427 107.9794 111.3192 110.7964 110.8164 108.0345 108.013 107.7224 125.7569 109.703 124.5304 125.753 109.7013 124.5361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 9 9 18 18 18 10 10 39 39 39 40 40 40 13 13 13 14 14 14 19 19 19 9 9 9 14 14 14 19 19 19 9 9 9 13 13 13 19 19 19 15 15 15 16 16 16 20 20 20 10 10 10 16 16 16 20 20 20 10 10 10 15 15 15 20 20 20 3 3 3 17 17 17 25 25 25 3 3 12 12 25 25 4 4 11 11 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 17 17 10 10 10 18 18 11 11 11 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 7 21 22 5 11 8 23 24 6 12 12 17 25 11 18 26 1 21 22 1 21 22 1 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 23 24 2 23 24 2 23 24 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 18 26 4 18 26 4 18 26 1 5 1 5 1 5 2 6 2 6 2 6 -179.9994 -58.8501 59.8162 -0.001 -178.9038 179.9993 -58.8583 59.8172 0.007 -178.8997 -55.3803 68.2543 -175.6528 171.7547 -64.6156 51.9356 60.8621 -59.635 -179.5264 -176.2023 63.3007 -56.5907 -57.0973 -177.5944 62.5142 -60.5883 59.8573 179.9202 176.4243 -63.1302 56.9328 58.0555 178.501 -61.436 -61.5387 58.7109 178.2353 61.9928 -177.7575 -58.2332 179.5081 -60.2423 59.2821 60.858 -59.6333 -179.5338 -176.1961 63.3125 -56.5879 -57.0985 -177.5899 62.5097 -60.5882 59.8579 179.9209 176.4225 -63.1314 56.9316 58.0453 178.4914 -61.4457 -61.5386 58.7075 178.2292 61.9996 -177.7544 -58.2326 179.5233 -60.2307 59.2911 62.0997 -57.8175 179.5713 -57.8206 -177.7378 59.651 179.4657 59.5485 -63.0627 174.8315 -4.0878 -64.8582 116.2225 59.6235 -119.2958 174.833 -4.0898 -64.8689 116.2082 59.0908 -119.8321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 9871 LenP2D= 30718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.09D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00162 0.00273 0.00354 0.00356 0.00362 0.00371 0.00406 0.00415 0.00537 0.00839 0.01171 0.01297 0.02147 0.02183 0.03579 0.03664 0.03672 0.04228 0.04603 0.04619 0.04894 0.04990 0.05077 0.05260 0.05313 0.05432 0.05455 0.05457 0.05458 0.05511 0.05519 0.05580 0.05581 0.05613 0.05615 0.05625 0.05804 0.06389 0.07699 0.07812 0.10975 0.11373 0.13626 0.13630 0.15842 0.15895 0.15980 0.15999 0.16000 0.16001 0.16001 0.16002 0.16004 0.16009 0.16020 0.16020 0.16250 0.16346 0.16547 0.16857 0.16890 0.17571 0.17940 0.18298 0.19034 0.19894 0.21972 0.22108 0.23095 0.23893 0.24685 0.24997 0.25284 0.26348 0.28994 0.29269 0.29343 0.29422 0.29521 0.29706 0.29808 0.31076 0.31416 0.33442 0.33967 0.33974 0.34007 0.34012 0.34051 0.34145 0.34165 0.34192 0.34206 0.34209 0.34213 0.34216 0.34227 0.34227 0.34232 0.34240 0.34254 0.34277 0.34604 0.34951 0.40516 0.41915 0.43119 0.47361 0.50649 0.52745 0.53118 0.87843 0.92964 RFO step: Lambda=-3.25666897D-08. 1 2 3 0.00159722 0.00000131 0.00000000 0.00000051 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.83588 2.59887 2.83624 2.59875 2.73996 1.88447 2.73956 1.88450 2.37052 2.37059 2.89772 2.91995 2.92624 2.09506 2.89751 2.91998 2.92616 2.09508 2.08987 2.08927 2.08993 2.08923 2.95321 2.89722 2.08782 2.89752 2.08803 2.08573 2.09181 2.08837 2.09171 2.09018 2.08722 2.08583 2.09173 2.08841 2.09172 2.09017 2.08724 2.03511 2.03399 1.87481 1.87485 1.94718 1.89885 1.87833 1.94560 1.89752 1.89447 1.94763 1.89828 1.87840 1.94548 1.89762 1.89454 1.87927 1.88501 1.87983 1.95756 1.95972 1.89935 1.88006 1.88359 1.88077 1.95781 1.95913 1.89938 1.93662 1.91365 1.89618 1.91162 1.88987 1.91564 1.93718 1.91408 1.89664 1.90960 1.89081 1.91529 1.94068 1.93290 1.93133 1.88407 1.89001 1.88293 1.93776 1.95183 1.92579 1.88524 1.87785 1.88277 1.94092 1.93249 1.93165 1.88411 1.88987 1.88287 1.93747 1.95165 1.92571 1.88544 1.87804 1.88297 2.18531 1.95485 2.14297 2.18513 1.95496 2.14303 -3.02321 -0.90578 1.14291 -0.04658 3.08354 -3.04454 -0.92716 1.12131 -0.05215 3.07686 -1.82643 0.28749 2.38102 -1.82712 0.28491 2.37855 1.11575 -0.95573 -3.10105 -3.01387 1.19783 -0.94748 -0.96439 -3.03588 1.10199 -0.99064 1.10413 -3.09184 -3.11742 -1.02265 1.06456 1.07808 -3.11034 -1.02312 -1.06752 1.03955 3.13526 1.08698 -3.08913 -0.99342 -3.10672 -0.99964 1.09607 1.10916 -0.96123 -3.10632 -3.02071 1.19209 -0.95301 -0.97142 -3.04181 1.09628 -0.99381 1.10089 -3.09522 -3.12010 -1.02539 1.06168 1.07533 -3.11315 -1.02608 -1.07283 1.03416 3.12996 1.08177 -3.09442 -0.99862 -3.11183 -1.00483 1.09096 1.20858 -0.90609 -2.99359 -0.90652 -3.02120 1.17449 -2.99507 1.17345 -0.91405 3.03457 -0.11817 -1.11968 2.01076 0.95297 -2.19977 3.03439 -0.11943 -1.12019 2.00917 0.95218 -2.20165 0.00006 -0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00024 -0.00024 -0.00024 -0.00025 -0.00025 0.00001 -0.00002 0.00002 -0.00002 -0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00006 0.00010 0.00009 0.00003 0.00007 0.00006 0.00009 0.00012 0.00011 -0.00023 -0.00023 -0.00023 -0.00018 -0.00018 -0.00018 -0.00025 -0.00025 -0.00025 -0.00059 -0.00069 -0.00071 -0.00063 -0.00074 -0.00075 -0.00062 -0.00073 -0.00074 -0.00022 -0.00032 -0.00021 -0.00030 -0.00021 -0.00031 -0.00059 -0.00055 -0.00051 -0.00047 -0.00050 -0.00045 2.83603 2.59882 2.83625 2.59892 2.73985 1.88442 2.73958 1.88444 2.37053 2.37051 2.89770 2.91995 2.92625 2.09505 2.89754 2.92000 2.92615 2.09507 2.08985 2.08926 2.08992 2.08922 2.95326 2.89727 2.08782 2.89750 2.08800 2.08574 2.09180 2.08838 2.09170 2.09019 2.08721 2.08582 2.09173 2.08841 2.09172 2.09017 2.08724 2.03512 2.03394 1.87481 1.87489 1.94716 1.89886 1.87834 1.94559 1.89751 1.89449 1.94769 1.89831 1.87841 1.94541 1.89759 1.89454 1.87925 1.88500 1.87973 1.95763 1.95971 1.89941 1.88009 1.88360 1.88077 1.95779 1.95912 1.89937 1.93663 1.91369 1.89615 1.91159 1.88988 1.91565 1.93719 1.91414 1.89654 1.90965 1.89080 1.91529 1.94070 1.93289 1.93133 1.88406 1.89000 1.88294 1.93776 1.95183 1.92578 1.88524 1.87786 1.88277 1.94092 1.93250 1.93165 1.88414 1.88985 1.88286 1.93743 1.95167 1.92571 1.88545 1.87806 1.88296 2.18532 1.95486 2.14294 2.18509 1.95485 2.14318 -3.02131 -0.90382 1.14489 -0.04650 3.08352 -3.04584 -0.92847 1.11999 -0.05202 3.07704 -1.82550 0.28841 2.38195 -1.82605 0.28609 2.37969 1.11580 -0.95570 -3.10114 -3.01384 1.19785 -0.94760 -0.96434 -3.03583 1.10191 -0.99072 1.10404 -3.09193 -3.11749 -1.02273 1.06449 1.07800 -3.11042 -1.02321 -1.06774 1.03933 3.13504 1.08674 -3.08937 -0.99366 -3.10696 -0.99989 1.09582 1.10917 -0.96124 -3.10630 -3.02073 1.19204 -0.95301 -0.97142 -3.04183 1.09630 -0.99375 1.10099 -3.09513 -3.12007 -1.02532 1.06174 1.07541 -3.11303 -1.02596 -1.07305 1.03394 3.12973 1.08159 -3.09460 -0.99880 -3.11208 -1.00509 1.09071 1.20800 -0.90678 -2.99430 -0.90715 -3.02193 1.17374 -2.99568 1.17272 -0.91479 3.03434 -0.11849 -1.11989 2.01046 0.95276 -2.20008 3.03380 -0.11998 -1.12070 2.00870 0.95168 -2.20210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.006439 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.926763e-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 R37 R38 R39 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 17 10 18 11 39 12 40 17 18 9 13 14 19 10 15 16 20 21 22 23 24 12 17 25 18 26 27 28 29 30 31 32 33 34 35 36 37 38 1.5007 1.3753 1.5009 1.3752 1.4499 0.9972 1.4497 0.9972 1.2544 1.2545 1.5334 1.5452 1.5485 1.1087 1.5333 1.5452 1.5485 1.1087 1.1059 1.1056 1.1059 1.1056 1.5628 1.5331 1.1048 1.5333 1.1049 1.1037 1.1069 1.1051 1.1069 1.1061 1.1045 1.1038 1.1069 1.1051 1.1069 1.1061 1.1045 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 10 11 12 9 9 9 13 13 14 10 10 10 15 15 16 1 1 1 7 7 21 2 2 2 8 8 23 3 3 3 12 12 17 4 4 4 11 11 18 7 7 7 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 1 1 5 2 2 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 18 39 40 13 14 19 14 19 19 15 16 20 16 20 20 7 21 22 21 22 22 8 23 24 23 24 24 12 17 25 17 25 25 11 18 26 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 5 11 11 6 12 12 116.6035 116.5391 107.4188 107.4212 111.5651 108.7962 107.6204 111.4747 108.7198 108.5451 111.591 108.7637 107.6244 111.4677 108.7256 108.5489 107.674 108.0033 107.7064 112.1599 112.2839 108.8246 107.7194 107.9216 107.7604 112.1744 112.2499 108.8263 110.9604 109.6439 108.6432 109.5279 108.2818 109.7584 110.9923 109.6689 108.6695 109.4121 108.3354 109.7383 111.1929 110.7469 110.6573 107.9491 108.2893 107.8842 111.0256 111.8317 110.3397 108.0164 107.5928 107.8746 111.2066 110.7234 110.6755 107.9516 108.2814 107.8806 111.0086 111.8214 110.3349 108.0276 107.604 107.8862 125.2088 112.0049 122.7829 125.1985 112.0108 122.7867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 9 9 18 18 18 10 10 39 39 39 40 40 40 13 13 13 14 14 14 19 19 19 9 9 9 14 14 14 19 19 19 9 9 9 13 13 13 19 19 19 15 15 15 16 16 16 20 20 20 10 10 10 16 16 16 20 20 20 10 10 10 15 15 15 20 20 20 3 3 3 17 17 17 25 25 25 3 3 12 12 25 25 4 4 11 11 26 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 9 9 9 17 17 10 10 10 18 18 11 11 11 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 7 21 22 5 11 8 23 24 6 12 12 17 25 11 18 26 1 21 22 1 21 22 1 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 23 24 2 23 24 2 23 24 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 18 26 4 18 26 4 18 26 1 5 1 5 1 5 2 6 2 6 2 -173.2173 -51.8976 65.4838 -2.6688 176.6741 -174.439 -53.1226 64.2462 -2.9879 176.2909 -104.6465 16.472 136.4222 -104.6865 16.3242 136.2809 63.928 -54.7593 -177.6769 -172.6819 68.6307 -54.2868 -55.2557 -173.943 63.1394 -56.7593 63.2619 -177.1495 -178.6149 -58.5937 60.9949 61.7696 -178.2092 -58.6207 -61.1647 59.5617 179.6373 62.2794 -176.9942 -56.9186 -178.0017 -57.2753 62.8003 63.5502 -55.0742 -177.9792 -173.0739 68.3017 -54.6033 -55.6583 -174.2827 62.8122 -56.9414 63.0764 -177.3429 -178.7685 -58.7507 60.8299 61.6117 -178.3705 -58.7899 -61.4685 59.2532 179.3335 61.9811 -177.2972 -57.2169 -178.2946 -57.5728 62.5074 69.2468 -51.9151 -171.52 -51.9399 -173.1018 67.2933 -171.6046 67.2335 -52.3714 173.868 -6.7707 -64.1531 115.2083 54.6012 -126.0375 173.8579 -6.8431 -64.1819 115.1171 54.5558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 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1.29319 0.97084 1.20780 0.49118 0.18614 0.42594 1.13226 0.85955 0.93940 0.90363 1.30765 1.13898 1.02712 0.50435 0.37358 0.24554 1.13251 0.85916 0.97868 0.84149 1.25164 1.11251 1.02587 0.35360 0.29730 0.33554 1.13250 0.85917 0.97772 0.84068 1.25105 1.11228 1.02877 0.35502 0.29615 0.34191 1.17429 0.81416 0.72670 0.52799 0.87875 0.87798 0.87746 0.04480 0.11539 0.05486 1.17429 0.81416 0.72671 0.52807 0.87849 0.87607 0.87962 0.04501 0.11491 0.05651 1.17435 0.81414 0.74877 0.59764 0.69084 0.94967 0.97635 -0.00119 0.11054 0.18527 1.17435 0.81414 0.74899 0.59816 0.68899 0.95257 0.97505 -0.00162 0.11247 0.18259 1.17433 0.81391 0.74363 0.59008 0.87994 0.84858 0.87017 0.10133 0.11818 0.08976 1.17432 0.81393 0.74167 0.61298 0.87721 0.82980 0.89264 0.10807 0.08285 0.12941 1.17422 0.81432 0.72674 0.67789 0.92916 0.92353 0.86983 0.22983 0.21864 0.13348 1.17422 0.81431 0.72588 0.68461 0.87028 0.92714 0.92731 0.12717 0.22876 0.22291 1.17422 0.81432 0.72655 0.67922 0.93117 0.92445 0.86781 0.23014 0.21379 0.12945 1.17422 0.81431 0.72588 0.68454 0.87043 0.92770 0.92652 0.12731 0.23076 0.22095 1.17454 0.81386 0.80644 0.20539 0.92395 0.79676 0.75475 0.04730 0.10495 0.14598 1.17454 0.81387 0.80628 0.19736 0.92405 0.79801 0.75410 0.03668 0.11016 0.15063 0.51977 0.26166 0.51996 0.26427 0.51605 0.26547 0.51792 0.25471 0.51554 0.26040 0.51845 0.25894 0.51276 0.20618 0.51510 0.24223 0.51443 0.25548 0.51439 0.27885 0.51507 0.26701 0.51371 0.27405 0.51526 0.26623 0.51408 0.26120 0.51397 0.25271 0.51392 0.27654 0.51505 0.26925 0.51359 0.27263 0.51545 0.26885 0.51397 0.26025 0.48600 0.14280 0.49219 0.13714 0.0839 -5.0243 -2.5531 5.6363 -95.3392 -117.3172 -109.1615 0.3181 -3.9149 -4.6175 11.9335 -10.0446 -1.8889 0.3181 -3.9149 -4.6175 -1.1367 12.6216 -23.1274 0.4614 -40.2291 3.4357 1.0987 2.0306 -3.3635 -17.3705 -7078.0076 -1556.4972 -772.5357 -0.7245 14.9753 -0.0151 8.4124 71.0179 -51.5614 -1518.5406 -1380.8694 -418.5570 0.0525 -32.5852 3.1529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,17,18,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:40OOOOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s3;s4s11;s7;s7;s8;s8;s1s5s11;s2s6s12;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.751685 0.000000 3.658343 3.399010 0.000000 3.401849 3.658512 3.021686 0.000000 2.335431 5.396147 2.721320 3.428342 0.000000 5.397544 2.335299 3.423440 2.722125 5.399111 0.000000 2.449626 6.786454 6.100467 5.255341 4.282721 7.477897 0.000000 6.789175 2.450396 5.264980 6.102080 7.484052 4.283228 8.693139 0.000000 1.500686 6.239764 4.885914 4.426333 2.789132 6.732105 1.533409 8.271190 0.000000 6.238721 1.500874 4.416906 4.885640 6.726231 2.787716 8.269816 1.533298 7.731847 0.000000 2.412858 2.959107 1.449923 2.483381 2.450873 3.473935 4.840615 5.065783 3.808234 4.312904 0.000000 2.960869 2.413028 2.483075 1.449715 3.476148 2.451095 5.059494 4.842747 4.318120 3.807883 1.562773 0.000000 2.973452 6.539971 6.376858 4.811683 4.896796 7.020989 1.545172 8.544462 2.545716 7.990188 5.047978 4.777576 0.000000 3.813296 8.321455 7.378133 6.566778 5.215370 8.931144 1.548499 10.214868 2.505857 9.808029 6.221665 6.521255 2.556813 0.000000 6.529365 2.970743 4.835481 6.384528 7.028438 4.912490 8.526620 1.545188 7.975600 2.546028 4.784424 5.050433 8.654920 9.984632 0.000000 8.323851 3.813960 6.565524 7.377521 8.930558 5.211758 10.218313 1.548456 9.809746 2.505223 6.521912 6.222306 10.008445 11.744604 2.556685 0.000000 1.375261 4.397853 2.438724 2.870612 1.254426 4.736642 3.725834 6.503773 2.447820 5.810225 1.533140 2.528745 4.196262 4.944946 6.146942 7.995005 0.000000 4.398868 1.375197 2.867502 2.439066 4.736779 1.254464 6.498583 3.726986 5.814355 2.447083 2.527069 1.533302 6.145568 7.994217 4.203754 4.943843 3.874228 0.000000 2.615858 6.571603 6.186339 5.669893 4.679048 7.601667 1.108657 8.243585 2.147019 8.009194 4.870060 5.188576 2.171695 2.172326 8.010313 9.762567 3.952495 6.512074 0.000000 6.588163 2.620166 5.690507 6.186478 7.621177 4.671494 8.256492 1.108667 8.024274 2.146981 5.206972 4.875073 8.040029 9.771728 2.171793 2.172345 6.530707 3.951511 7.737045 0.000000 2.121551 6.608039 4.996814 4.173411 2.663299 6.715913 2.203105 8.803644 1.105909 8.092720 4.079381 4.431430 2.785374 2.846705 8.587568 10.316144 2.658126 5.961340 3.089400 8.624549 0.000000 2.117455 6.768219 5.070326 5.196036 2.809790 7.377835 2.204405 8.658813 1.105592 8.224601 4.167064 4.995873 3.521747 2.730371 8.170536 10.202465 2.750045 6.434993 2.534232 8.465496 1.798450 0.000000 6.598088 2.120677 4.153430 5.002002 6.700300 2.678106 8.794333 2.203212 8.083936 1.105942 4.417346 4.079702 8.593907 10.306735 2.788407 2.843376 5.947868 2.664070 8.602422 3.089728 8.365145 8.509964 0.000000 6.772735 2.118307 5.178010 5.062598 7.369440 2.789837 8.665578 2.203868 8.231823 1.105572 4.988690 4.163706 8.193445 10.210561 3.521771 2.731519 6.431127 2.740725 8.457639 2.531519 8.526193 8.835726 1.798478 0.000000 2.652676 2.688881 2.084968 3.411803 3.189088 3.930435 4.947622 4.439194 4.101130 4.002492 1.104826 2.178561 5.262029 6.365314 3.994474 5.949667 2.171724 2.805179 4.725330 4.502137 4.626098 4.351973 4.243588 4.799520 0.000000 2.692867 2.652299 3.412139 2.085206 3.934330 3.189666 4.434313 4.945195 4.009860 4.102395 2.179347 1.104937 3.996829 5.949676 5.251077 6.365699 2.808573 2.171692 4.479075 4.725778 4.264338 4.804075 4.627631 4.356930 2.439427 0.000000 2.617505 5.510221 5.690137 4.015122 4.652603 6.027212 2.199733 7.528515 2.787979 6.938838 4.317640 3.850674 1.103722 3.522198 7.734948 8.970292 3.756696 5.136983 2.535594 7.028402 3.080819 3.825157 7.572204 7.105171 4.510985 2.979590 0.000000 3.439486 7.034459 6.610254 4.738904 4.946282 7.162723 2.196511 9.191574 2.833982 8.482470 5.399170 5.033734 1.106938 2.804346 9.350172 10.636971 4.451517 6.437860 3.099225 8.758667 2.624489 3.837966 9.008898 8.630111 5.812247 4.394804 1.787886 0.000000 3.943063 7.183126 7.358548 5.746200 5.971589 7.797870 2.194003 9.033341 3.505979 8.580806 5.983403 5.636499 1.105119 2.821408 9.211499 10.458850 5.224015 6.904547 2.507798 8.414820 3.820546 4.371367 9.278164 8.719444 6.081719 4.742080 1.790263 1.788277 0.000000 4.180940 8.737389 7.569620 6.534676 5.229637 9.067698 2.202944 10.782877 2.771310 10.236531 6.507525 6.730165 2.838942 1.106884 10.600779 12.308155 5.148006 8.243697 3.102387 10.397630 2.662849 3.070887 10.672429 10.596407 6.824728 6.252827 3.842422 2.635395 3.217846 0.000000 4.106613 8.716319 7.522033 7.134501 5.268512 9.439270 2.212498 10.509008 2.770000 10.190133 6.459387 6.998762 3.528261 1.106078 10.118772 12.051234 5.125349 8.461099 2.517843 10.107937 3.235739 2.531971 10.640377 10.692692 6.527340 6.511656 4.383689 3.837866 3.824691 1.790511 0.000000 4.628634 8.878824 8.266860 7.295944 6.241376 9.585006 2.192432 10.679405 3.474804 10.341019 7.030257 7.202857 2.784760 1.104508 10.522750 12.184728 5.859419 8.626032 2.530517 10.136729 3.848387 3.758881 10.927203 10.682727 7.094380 6.505719 3.810498 3.115167 2.596539 1.784424 1.786978 0.000000 5.497545 2.615547 4.055491 5.702079 6.042756 4.674433 7.504522 2.199959 6.921496 2.790059 3.865213 4.322826 7.726768 8.940509 1.103773 3.522274 5.143047 3.768639 6.991866 2.534900 7.563967 7.081098 3.087893 3.825579 2.981940 4.496668 6.857188 8.432713 8.320909 9.561050 9.043721 9.508642 0.000000 7.009253 3.432098 4.746955 6.616334 7.153384 4.967022 9.161062 2.196194 8.453284 2.832532 5.025146 5.396227 9.338636 10.600418 1.106895 2.805064 6.423106 4.457910 8.717156 3.099085 8.988079 8.591395 2.625466 3.838052 4.371747 5.797283 8.429021 9.961267 9.978673 11.155452 10.695414 11.217874 1.787920 0.000000 7.179236 3.942809 5.779366 7.367867 7.815028 5.985534 9.020969 2.194263 8.571558 3.506402 5.651672 5.988828 9.217633 10.438468 1.105138 2.820219 6.914586 5.232019 8.391477 2.509287 9.276261 8.701457 3.822322 4.371262 4.750890 6.072599 8.336895 9.994948 9.692718 11.137481 10.515454 10.915564 1.790229 1.788216 0.000000 8.729788 4.180748 6.523088 7.572099 9.055864 5.235725 10.776925 2.202695 10.227979 2.772841 6.721607 6.507445 10.616537 12.298624 2.836119 1.106891 8.234056 5.150452 10.378956 3.102314 10.672275 10.576748 2.661057 3.077364 6.239482 6.824663 9.582584 11.184644 11.150481 12.811237 12.572682 12.814427 3.841046 2.633056 3.212043 0.000000 8.725586 4.107429 7.125044 7.515361 9.437028 5.251116 10.523219 2.212324 10.200625 2.766604 6.998118 6.458079 10.153461 12.063788 3.528189 1.106070 8.463109 5.118016 10.109428 2.519581 10.658044 10.693512 3.227230 2.529803 6.514665 6.531719 9.082831 10.743103 10.548000 12.595277 12.459966 12.451297 4.383757 3.837109 3.825272 1.790636 0.000000 8.883459 4.629373 7.305647 8.267298 9.592196 6.239068 10.683182 2.192341 10.343784 3.474252 7.209860 7.032088 10.546940 12.183448 2.786862 1.104520 8.632506 5.859244 10.128542 2.528520 10.937190 10.675794 3.847171 3.758165 6.512408 7.092464 9.540210 11.253777 10.935925 12.822161 12.436814 12.578749 3.811505 3.120380 2.597466 1.784567 1.787113 0.000000 3.701116 4.332373 0.997218 3.139401 2.146853 4.044390 6.051800 6.260208 4.694264 5.369568 1.990574 3.010274 6.407335 7.195351 5.807637 7.545936 2.340991 3.634332 6.277934 6.675833 4.638298 4.804989 5.060711 6.077208 2.803792 3.931129 5.848640 6.511052 7.451135 7.268687 7.299738 8.156441 5.008117 5.674453 6.730054 7.466302 8.091724 8.294467 0.000000 4.335113 3.701135 3.139795 0.997234 4.049477 2.147121 6.250646 6.053838 5.378871 4.693220 3.010908 1.990431 5.782894 7.547489 6.422016 7.193463 3.637431 2.341052 6.655721 6.275170 5.079415 6.096324 4.646923 4.790865 3.930673 2.803417 4.967667 5.664367 6.695232 7.477948 8.102557 8.284550 5.869759 6.527457 7.466459 7.273012 7.286818 8.156407 3.273397 0.000000 0.6483816 0.1601600 0.1518074 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= 216 216 216 216 216 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 9814 LenP2D= 30468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.33D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -920.149860304324 -920.308371004674 -0.158510700349 -920.433310108799 -0.124939104125 -919.503026510136 0.930283598662 -920.582869435226 -1.079842925090 -920.646932677234 -0.064063242008 -920.662247146768 -0.015314469533 -920.663002283946 -0.000755137178 -920.663001687258 0.000000596688 -920.663015055070 -0.000013367812 -920.663176143161 -0.000161088091 -920.663176341950 -0.000000198788 -920.663176303274 0.000000038675 -920.663176430800 -0.000000127526 -920.663176446116 -0.000000015316 -920.663176446441 -0.000000000326 -920.663176446481 -0.000000000039 -920.663176446513 -0.000000000033 -920.663176447 18 9.175375875968e+02 -4.987997044544e+03 1.733304048587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30223678e-02 -1.97669412e+00 -1.00445859e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016898868 -0.012627403 -0.007493989 0.018697896 -0.010205424 0.006250107 -0.020285038 0.001290285 0.019742097 0.020431441 0.021800177 0.007276557 0.021189423 0.021822530 0.011917300 -0.021660081 0.023168379 -0.016862673 -0.005350034 0.000463598 -0.005986073 0.005413378 0.000360996 0.006149819 0.029576874 -0.011298201 0.000672700 -0.030022271 -0.010977667 0.000192849 -0.004732366 0.003941029 0.002464443 0.004140081 -0.017740022 -0.010164590 -0.004140287 -0.001107204 -0.002248447 0.001478190 0.000651537 0.005152404 0.004257797 -0.000948057 0.002260522 -0.001554670 0.000816319 -0.005339628 -0.019545027 -0.010468812 -0.012539536 0.020689703 -0.015170559 0.017422273 -0.003366513 -0.004218149 0.005698969 0.003390890 -0.004348007 -0.005780251 0.003870195 0.005814437 -0.001739951 0.003023723 0.003033544 0.006181424 -0.003628170 0.005635612 0.001787764 -0.003133155 0.002973665 -0.006493828 -0.004197787 -0.004408368 -0.001553699 -0.000031795 -0.015222950 0.003273976 -0.006326144 0.001092706 -0.000983692 0.003653270 0.005505219 -0.003971372 0.002446167 -0.005518644 -0.002719642 0.003858065 0.005041461 -0.003594450 0.003839796 0.000240659 0.006909281 0.001647167 -0.004972712 -0.002561144 0.006001651 0.001276046 0.001222488 -0.003295881 0.005350545 0.003891520 -0.002461839 -0.005521321 0.002629640 -0.003802873 0.004963352 0.003625117 -0.003950835 0.000212942 -0.006995733 -0.001559949 -0.004885705 0.002567406 0.005228259 0.016373659 -0.006626019 -0.002890384 0.007810507 -0.013633940 0.030022271 0.009685148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.688570076022 -920.688725449239 -0.000155373217 -920.688722562486 0.000002886753 -920.688726711521 -0.000004149035 -920.688727050992 -0.000000339471 -920.688726117454 0.000000933538 -920.688727408619 -0.000001291165 -920.688727407946 0.000000000673 -920.688727432026 -0.000000024079 -920.688727432082 -0.000000000056 -920.688727432222 -0.000000000141 -920.688727432251 -0.000000000029 -920.688727432 12 9.163757200720e+02 -4.959945076331e+03 1.720112544199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820441 -18.820433 -18.776904 -18.776877 -18.765028 -18.765006 -10.040874 -10.040840 -9.977160 -9.977086 -9.960802 -9.960793 -9.917828 -9.917773 -9.895016 -9.894986 -9.886121 -9.886018 -1.025927 -1.023947 -0.957564 -0.951608 -0.937249 -0.925885 -0.748481 -0.745295 -0.713586 -0.665990 -0.637073 -0.622167 -0.622097 -0.601854 -0.535362 -0.530270 -0.515481 -0.513988 -0.493133 -0.470886 -0.457891 -0.451769 -0.443931 -0.432392 -0.424696 -0.411200 -0.401357 -0.400882 -0.394677 -0.386422 -0.382292 -0.359484 -0.358898 -0.347319 -0.347236 -0.339907 -0.339752 -0.331154 -0.328321 -0.307028 -0.306873 -0.301238 -0.300691 -0.295011 -0.293399 -0.292282 -0.288641 -0.270249 -0.269298 -0.254840 -0.245516 -0.241134 -0.218455 -0.068484 -0.045127 0.032698 0.037071 0.043335 0.073128 0.075886 0.080072 0.097034 0.101909 0.110937 0.111072 0.117336 0.120445 0.124274 0.134908 0.138275 0.139303 0.139414 0.144375 0.152914 0.155172 0.162127 0.163662 0.164694 0.170875 0.175129 0.180866 0.189378 0.190849 0.194306 0.195313 0.203893 0.209932 0.211060 0.228084 0.233515 0.249233 0.252489 0.265669 0.266025 0.270334 0.271438 0.275109 0.285274 0.296232 0.297285 0.298271 0.305492 0.313077 0.316466 0.332151 0.335872 0.349150 0.356277 0.359959 0.363469 0.365086 0.368811 0.387774 0.391638 0.397757 0.403336 0.423738 0.436513 0.441391 0.466038 0.466987 0.468809 0.477757 0.489608 0.496513 0.497503 0.516225 0.527393 0.553532 0.572009 0.577378 0.624838 0.630036 0.680849 0.703730 0.733848 0.753078 0.762044 0.784232 0.784614 0.786674 0.815090 0.843672 0.851960 0.859434 0.875009 0.876822 0.901281 0.918443 0.921545 0.936302 0.945317 0.946372 0.957733 0.972112 0.981323 1.011879 1.021466 1.024417 1.041581 1.042142 1.048164 1.052892 1.065764 1.071006 1.089289 1.120685 1.121478 1.125966 1.133909 1.136583 1.149910 1.182802 1.214611 1.221942 1.232786 1.240789 1.259949 1.328164 1.331018 1.341970 1.419638 1.619630 1.652329 1.695900 1.728999 1.768365 1.771512 22.342075 22.459114 22.469303 22.472986 22.577103 22.584778 22.591572 22.608011 22.624950 22.632765 22.654270 22.659021 41.488744 41.489553 41.506520 41.520777 41.531688 41.550870 29.115294 29.115321 29.117232 29.117244 29.118093 29.118097 15.955171 15.956433 15.958027 15.956727 15.958546 15.958548 15.959202 15.959204 15.957167 15.957169 15.957099 15.957093 2.459445 2.494392 2.548016 2.708209 2.743350 2.741372 1.474366 1.435536 1.708335 1.664640 1.669996 1.342936 1.342951 1.725027 1.656065 1.794694 1.337253 1.455660 1.737154 1.691354 1.377162 1.634829 1.195950 1.211379 2.031286 1.694768 1.603291 1.258971 1.263120 1.573974 1.338761 1.403882 1.360163 1.261122 1.292759 1.161775 1.174891 1.968854 1.948949 1.400143 1.355682 1.453157 1.478250 1.731130 1.262690 1.678790 2.238207 2.225038 2.232656 2.417531 2.358456 2.416602 2.261224 2.306903 2.384741 2.303028 2.207813 1.620103 1.667510 1.376118 1.255907 1.183329 1.168449 1.084726 1.072810 1.116614 1.224327 1.479823 1.286568 1.392017 1.465691 1.809867 1.741330 1.156757 0.932556 1.509777 2.148401 1.662569 1.703646 1.292212 1.341463 1.724364 1.108142 1.216557 1.080652 1.678622 1.333086 1.329009 1.683589 1.631997 1.663569 1.701048 1.626157 1.640072 2.344221 1.525509 1.405099 1.482931 2.059162 1.849800 1.465737 1.376091 1.265917 1.604317 1.589120 1.514956 1.643828 1.945012 1.461259 1.550152 1.996275 2.102087 1.830330 2.020123 1.635200 2.037890 2.021609 2.176327 2.564722 2.414970 2.333136 3.058622 2.135242 2.103368 3.140919 1.878086 1.997352 1.987438 1.909810 2.051308 2.630942 2.312765 2.382275 2.277338 2.581000 2.477554 2.426008 2.633540 2.611465 2.663238 2.601055 2.909124 2.854179 3.032193 2.887660 2.776564 2.947150 3.006225 2.736047 2.890676 3.091784 2.864748 2.941696 2.756729 3.119029 2.907037 2.853270 2.893052 2.862745 2.599368 2.614334 2.678349 2.711351 2.856970 2.820319 2.917482 2.664027 2.675585 2.660668 2.632157 2.676542 2.825718 2.795343 2.875500 2.790341 2.596545 2.665626 2.792475 2.934358 2.878967 2.908812 3.224075 4.981152 5.116516 4.933787 5.218505 5.070153 5.339408 57.409500 57.403596 57.408820 57.410700 57.399255 57.399817 57.400817 57.383315 57.396655 57.388779 57.374895 57.376392 105.851118 105.849409 105.846280 105.847721 105.841056 105.843560 9.163757200720D+02 PT6074.900S 2017-06-21T19:53:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.247187 -0.241362 -0.407717 -0.432051 -0.188311 -0.195264 -0.092367 -0.093830 -0.246368 -0.245679 -0.229911 -0.262878 -0.697642 -0.702594 -0.691127 -0.702617 0.226079 0.234321 0.218566 0.215774 0.218478 0.227374 0.224063 0.222610 0.281055 0.242673 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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 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13238 0.85928 0.94985 0.89774 1.03114 1.15175 1.23922 0.22541 0.33618 0.43992 1.13238 0.85928 0.94986 0.89783 1.03134 1.15960 1.23109 0.22586 0.34691 0.42878 1.13233 0.85948 0.94365 0.91268 1.14930 1.01328 1.28377 0.41954 0.24886 0.49192 1.13233 0.85948 0.94364 0.91263 1.14927 1.04384 1.25331 0.41947 0.27139 0.46942 1.13254 0.85916 0.97626 0.86132 1.25481 1.08641 1.03214 0.39571 0.28929 0.35758 1.13254 0.85916 0.97626 0.86139 1.25448 1.08174 1.03712 0.39511 0.29988 0.34736 1.17433 0.81418 0.72621 0.54447 0.86800 0.87618 0.87148 0.04258 0.12012 0.04606 1.17433 0.81418 0.72618 0.54454 0.86761 0.88045 0.86765 0.04163 0.12725 0.04039 1.17447 0.81409 0.75159 0.62589 0.64477 0.95461 0.96893 0.01209 0.11751 0.17889 1.17447 0.81409 0.75161 0.62579 0.64457 0.95666 0.96702 0.01187 0.12535 0.17110 1.17440 0.81396 0.74240 0.59737 0.85079 0.84425 0.87039 0.09898 0.11242 0.08292 1.17440 0.81396 0.74236 0.59753 0.85097 0.85935 0.85504 0.09895 0.12838 0.06702 1.17425 0.81434 0.72516 0.69274 0.92759 0.91927 0.85815 0.22872 0.21220 0.12932 1.17426 0.81434 0.72404 0.69770 0.86036 0.92228 0.92040 0.13019 0.22938 0.22470 1.17425 0.81434 0.72518 0.69246 0.92725 0.91880 0.85892 0.22823 0.21120 0.13095 1.17426 0.81434 0.72406 0.69765 0.86009 0.92210 0.92084 0.12980 0.22840 0.22578 1.17461 0.81390 0.80645 0.23294 0.90976 0.79281 0.73927 0.04593 0.09378 0.14765 1.17461 0.81390 0.80640 0.23307 0.90996 0.78518 0.74663 0.04568 0.09889 0.14295 0.51446 0.26984 0.51447 0.26985 0.51064 0.25935 0.51350 0.25850 0.51072 0.25951 0.51342 0.25803 0.50892 0.23204 0.50888 0.23229 0.50984 0.25515 0.50924 0.28438 0.51097 0.27539 0.50928 0.27947 0.51080 0.27325 0.51017 0.26524 0.50984 0.25554 0.50926 0.28435 0.51095 0.27539 0.50927 0.27947 0.51079 0.27330 0.51017 0.26520 0.46979 0.15599 0.46978 0.15596 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.262885 -0.262946 -0.454814 -0.454782 -0.245223 -0.245037 -0.083586 -0.084205 -0.242846 -0.242537 -0.187868 -0.187959 -0.681740 -0.697642 -0.681578 -0.697320 0.242889 0.242723 0.215700 0.215678 0.230004 0.228005 0.229763 0.228547 0.259041 0.258836 0.235016 0.206386 0.213635 0.211255 0.215953 0.224586 0.234627 0.206385 0.213656 0.211267 0.215910 0.224621 0.374226 0.374260 0.00000 8.51048091e-04 -1.62921099e+00 8.03496897e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0022 -4.1410 0.2042 4.1461 -88.5020 -111.5924 -114.1750 -0.0256 -0.9484 0.1216 16.2545 -6.8360 -9.4185 -0.0256 -0.9484 0.1216 -0.1918 55.1199 20.4069 -1.0615 -33.3251 7.2149 0.8958 5.8541 4.7691 -9.2042 -7343.5795 -1255.5129 -916.8715 -1.1662 75.0116 -6.3358 5.3623 116.7421 9.5997 -1530.3883 -1466.5420 -367.6545 5.8925 -6.5738 4.5015 0 -920.6887274 4.464E-9 1.905E-5 12.0848293,-5.0823721,-7.0024572,-0.0190187,-0.705126,0.0903936 C01 [X(C12H22O6)] 0.000851 -1.629211 0.0803497 @ -0.000084463 0.000020806 0.000043103 -0.000005897 -0.000027301 0.000007363 0.000017965 -0.000009345 0.000001747 -0.000002272 0.000027895 -0.000014227 0.000009889 0.000023474 0.000013472 -0.000001154 -0.000025092 0.000010552 -0.000006628 0.000003843 -0.000000898 -0.000007572 -0.000003456 -0.000009001 0.000085650 0.000006241 -0.000023486 0.000005741 0.000002205 0.000002677 -0.000039929 0.000030901 -0.000041497 0.000004571 -0.000042850 0.000053527 -0.000000866 0.000001323 -0.000002018 0.000002981 0.000000808 -0.000000212 -0.000001955 0.000003412 0.000006060 0.000004999 -0.000000994 0.000002809 0.000040647 -0.000053662 -0.000037928 -0.000000721 0.000064864 -0.000039196 -0.000001189 0.000000086 -0.000000728 0.000000222 -0.000000618 0.000003486 -0.000009754 0.000004594 0.000009759 -0.000008874 -0.000011270 0.000002470 -0.000000987 0.000000607 -0.000000836 0.000001696 0.000000984 -0.000000087 0.000003643 -0.000006532 0.000011138 -0.000005611 0.000005100 -0.000000580 -0.000001087 0.000001757 0.000000377 -0.000000192 0.000000292 0.000000463 0.000001424 -0.000001631 0.000000158 -0.000000731 0.000000805 -0.000001718 0.000000920 0.000002173 0.000000812 -0.000001221 -0.000000145 -0.000000399 0.000000175 -0.000000965 -0.000000094 -0.000002228 0.000000348 0.000000426 0.000000744 -0.000002666 0.000003152 0.000002978 0.000000497 0.000004685 -0.000001759 -0.000000370 0.000001091 -0.000000291 -0.000004013 -0.000000415 -0.000010860 -0.000006783 -0.000012352 0.000011996 -0.000005321 0.000006344 240.12479999999988 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,17,18,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:40OOOOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s3;s4s11;s7;s7;s8;s8;s1s5s11;s2s6s12;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000097868 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.12479999999988 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,17,18,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:40OOOOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s3;s4s11;s7;s7;s8;s8;s1s5s11;s2s6s12;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31329.inp" -scrdir="/scratch/" chk=000097868-Freq.chk nprocshared=8 mem=31GB #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 000097868 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000098 0.000032 0.083399 0.026626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.567656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1402.7680914986 224 520 224 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,17,18,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:40OOOOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s3;s4s11;s7;s7;s8;s8;s1s5s11;s2s6s12;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.751685 0.000000 3.658342 3.399009 0.000000 3.401849 3.658511 3.021686 0.000000 2.335431 5.396147 2.721320 3.428342 0.000000 5.397544 2.335299 3.423441 2.722126 5.399112 0.000000 2.449626 6.786454 6.100466 5.255341 4.282721 7.477898 0.000000 6.789175 2.450397 5.264980 6.102081 7.484053 4.283229 8.693139 0.000000 1.500686 6.239764 4.885913 4.426333 2.789131 6.732105 1.533409 8.271190 0.000000 6.238720 1.500874 4.416906 4.885639 6.726231 2.787716 8.269815 1.533298 7.731847 0.000000 2.412858 2.959107 1.449922 2.483381 2.450873 3.473935 4.840615 5.065783 3.808235 4.312904 0.000000 2.960869 2.413028 2.483076 1.449715 3.476148 2.451096 5.059494 4.842747 4.318120 3.807883 1.562774 0.000000 2.973452 6.539971 6.376858 4.811684 4.896797 7.020990 1.545172 8.544463 2.545716 7.990187 5.047979 4.777577 0.000000 3.813296 8.321455 7.378132 6.566778 5.215370 8.931144 1.548499 10.214868 2.505857 9.808028 6.221666 6.521256 2.556813 0.000000 6.529364 2.970743 4.835480 6.384527 7.028438 4.912490 8.526620 1.545188 7.975599 2.546028 4.784424 5.050432 8.654920 9.984631 0.000000 8.323850 3.813960 6.565524 7.377521 8.930558 5.211759 10.218312 1.548455 9.809746 2.505223 6.521912 6.222306 10.008444 11.744604 2.556685 0.000000 1.375261 4.397853 2.438723 2.870611 1.254426 4.736642 3.725834 6.503773 2.447820 5.810224 1.533140 2.528745 4.196262 4.944946 6.146942 7.995005 0.000000 4.398867 1.375197 2.867502 2.439066 4.736779 1.254465 6.498583 3.726987 5.814355 2.447083 2.527069 1.533302 6.145568 7.994217 4.203753 4.943843 3.874227 0.000000 2.615858 6.571603 6.186338 5.669894 4.679048 7.601667 1.108658 8.243585 2.147019 8.009194 4.870060 5.188576 2.171696 2.172326 8.010313 9.762566 3.952495 6.512074 0.000000 6.588162 2.620166 5.690507 6.186478 7.621177 4.671493 8.256491 1.108666 8.024274 2.146981 5.206971 4.875072 8.040029 9.771727 2.171793 2.172344 6.530707 3.951511 7.737044 0.000000 2.121551 6.608038 4.996814 4.173411 2.663299 6.715913 2.203105 8.803645 1.105909 8.092719 4.079381 4.431430 2.785374 2.846705 8.587568 10.316144 2.658126 5.961339 3.089400 8.624548 0.000000 2.117455 6.768219 5.070325 5.196036 2.809789 7.377835 2.204406 8.658813 1.105592 8.224600 4.167064 4.995873 3.521748 2.730371 8.170535 10.202465 2.750046 6.434993 2.534232 8.465495 1.798451 0.000000 6.598088 2.120677 4.153431 5.002001 6.700300 2.678105 8.794333 2.203212 8.083936 1.105941 4.417345 4.079702 8.593907 10.306734 2.788406 2.843376 5.947868 2.664070 8.602422 3.089727 8.365144 8.509964 0.000000 6.772735 2.118306 5.178010 5.062598 7.369440 2.789837 8.665577 2.203867 8.231822 1.105572 4.988689 4.163706 8.193445 10.210560 3.521770 2.731519 6.431126 2.740725 8.457639 2.531518 8.526193 8.835725 1.798478 0.000000 2.652675 2.688881 2.084968 3.411803 3.189088 3.930435 4.947623 4.439194 4.101130 4.002491 1.104826 2.178562 5.262029 6.365314 3.994474 5.949666 2.171725 2.805178 4.725331 4.502137 4.626098 4.351973 4.243588 4.799519 0.000000 2.692867 2.652299 3.412138 2.085206 3.934330 3.189666 4.434313 4.945196 4.009860 4.102395 2.179348 1.104936 3.996829 5.949676 5.251076 6.365699 2.808573 2.171692 4.479076 4.725778 4.264337 4.804075 4.627630 4.356930 2.439427 0.000000 2.617505 5.510221 5.690137 4.015122 4.652603 6.027213 2.199732 7.528515 2.787979 6.938838 4.317641 3.850674 1.103722 3.522198 7.734948 8.970292 3.756696 5.136983 2.535595 7.028402 3.080819 3.825158 7.572204 7.105171 4.510986 2.979590 0.000000 3.439487 7.034458 6.610254 4.738904 4.946281 7.162723 2.196511 9.191574 2.833983 8.482470 5.399170 5.033734 1.106938 2.804346 9.350172 10.636970 4.451516 6.437860 3.099226 8.758666 2.624489 3.837967 9.008898 8.630110 5.812247 4.394804 1.787885 0.000000 3.943064 7.183126 7.358547 5.746200 5.971589 7.797871 2.194003 9.033342 3.505979 8.580806 5.983404 5.636500 1.105119 2.821408 9.211499 10.458850 5.224015 6.904548 2.507799 8.414820 3.820546 4.371368 9.278164 8.719444 6.081720 4.742080 1.790263 1.788278 0.000000 4.180940 8.737389 7.569620 6.534677 5.229636 9.067698 2.202945 10.782877 2.771310 10.236531 6.507525 6.730165 2.838942 1.106885 10.600779 12.308155 5.148006 8.243697 3.102388 10.397629 2.662848 3.070888 10.672428 10.596407 6.824729 6.252827 3.842422 2.635395 3.217846 0.000000 4.106613 8.716319 7.522032 7.134501 5.268512 9.439271 2.212499 10.509008 2.770001 10.190133 6.459388 6.998762 3.528262 1.106079 10.118772 12.051234 5.125349 8.461099 2.517844 10.107937 3.235740 2.531971 10.640377 10.692692 6.527341 6.511657 4.383690 3.837867 3.824690 1.790511 0.000000 4.628633 8.878823 8.266859 7.295944 6.241375 9.585006 2.192432 10.679405 3.474804 10.341019 7.030257 7.202857 2.784760 1.104507 10.522750 12.184727 5.859419 8.626032 2.530517 10.136728 3.848387 3.758880 10.927203 10.682727 7.094380 6.505719 3.810497 3.115167 2.596539 1.784424 1.786978 0.000000 5.497545 2.615547 4.055492 5.702079 6.042756 4.674433 7.504522 2.199959 6.921496 2.790059 3.865213 4.322826 7.726768 8.940508 1.103773 3.522274 5.143047 3.768639 6.991865 2.534900 7.563967 7.081097 3.087893 3.825579 2.981940 4.496668 6.857188 8.432713 8.320909 9.561050 9.043721 9.508641 0.000000 7.009252 3.432098 4.746955 6.616334 7.153384 4.967022 9.161062 2.196194 8.453284 2.832531 5.025146 5.396226 9.338636 10.600417 1.106895 2.805064 6.423106 4.457910 8.717156 3.099085 8.988078 8.591395 2.625466 3.838051 4.371747 5.797282 8.429021 9.961267 9.978673 11.155451 10.695413 11.217874 1.787920 0.000000 7.179235 3.942810 5.779366 7.367867 7.815028 5.985535 9.020969 2.194263 8.571559 3.506402 5.651672 5.988828 9.217634 10.438468 1.105138 2.820219 6.914586 5.232019 8.391477 2.509287 9.276262 8.701457 3.822322 4.371262 4.750890 6.072600 8.336895 9.994948 9.692718 11.137481 10.515455 10.915565 1.790229 1.788215 0.000000 8.729787 4.180748 6.523089 7.572099 9.055864 5.235726 10.776925 2.202695 10.227979 2.772841 6.721607 6.507445 10.616537 12.298624 2.836119 1.106891 8.234055 5.150452 10.378956 3.102314 10.672275 10.576747 2.661057 3.077365 6.239482 6.824663 9.582584 11.184644 11.150482 12.811237 12.572682 12.814426 3.841046 2.633056 3.212043 0.000000 8.725585 4.107429 7.125044 7.515361 9.437028 5.251116 10.523219 2.212323 10.200625 2.766604 6.998118 6.458079 10.153461 12.063787 3.528189 1.106070 8.463108 5.118016 10.109428 2.519581 10.658044 10.693512 3.227230 2.529803 6.514664 6.531719 9.082831 10.743103 10.548001 12.595277 12.459966 12.451297 4.383757 3.837109 3.825272 1.790637 0.000000 8.883459 4.629374 7.305647 8.267298 9.592197 6.239069 10.683182 2.192341 10.343784 3.474252 7.209860 7.032088 10.546941 12.183448 2.786862 1.104520 8.632506 5.859244 10.128541 2.528520 10.937190 10.675794 3.847172 3.758165 6.512409 7.092464 9.540210 11.253777 10.935926 12.822162 12.436814 12.578749 3.811505 3.120380 2.597466 1.784567 1.787113 0.000000 3.701116 4.332373 0.997219 3.139401 2.146853 4.044391 6.051800 6.260210 4.694263 5.369568 1.990574 3.010275 6.407335 7.195351 5.807637 7.545937 2.340991 3.634332 6.277935 6.675833 4.638298 4.804988 5.060712 6.077208 2.803792 3.931129 5.848641 6.511051 7.451136 7.268687 7.299738 8.156441 5.008118 5.674453 6.730055 7.466303 8.091724 8.294468 0.000000 4.335114 3.701135 3.139795 0.997234 4.049478 2.147121 6.250646 6.053839 5.378871 4.693220 3.010908 1.990431 5.782894 7.547489 6.422015 7.193463 3.637431 2.341052 6.655721 6.275170 5.079415 6.096324 4.646923 4.790865 3.930674 2.803417 4.967668 5.664367 6.695233 7.477948 8.102557 8.284550 5.869760 6.527457 7.466459 7.273012 7.286818 8.156408 3.273397 0.000000 C12H22O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,17,18,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:40OOOOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s3;s4s11;s7;s7;s8;s8;s1s5s11;s2s6s12;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6483815 0.1601600 0.1518074 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= 11628 NPrTT= 58414 LenC2= 9814 LenP2D= 30468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.33D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -920.199791821317 -920.344388035984 -0.144596214667 -920.441317244916 -0.096929208932 -919.576198011834 0.865119233082 -920.622167175892 -1.045969164058 -920.665609160927 -0.043441985034 -920.687542444764 -0.021933283837 -920.688663105027 -0.001120660263 -920.688678595772 -0.000015490745 -920.688715758803 -0.000037163032 -920.688715673493 0.000000085310 -920.688715928438 -0.000000254945 -920.688716014046 -0.000000085608 -920.688716032206 -0.000000018160 -920.688716032538 -0.000000000332 -920.688716032593 -0.000000000055 -920.688716032589 0.000000000004 -920.688716033 17 9.163757486493e+02 -4.959945148802e+03 1.720112592621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400470. IVT= 172670 IEndB= 172670 NGot= 4160749568 MDV= 3843044299 LenX= 3843044299 LenY= 3842993682 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239554. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.67D+02 5.17D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.27D+02 3.20D+00. 120 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.12D-01 4.06D-02. 120 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.66D-04 1.77D-03. 59 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.48D-08 1.03D-05. 5 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.08D-12 7.65D-08. 1 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.79D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 545 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.937 -0.125 142.781 2.508 -0.036 128.514 247.284 -0.107 263.136 6.489 0.309 205.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1840.500S 2017-06-21T19:57:43.000+02:00 -18.82043 -18.82043 -18.77690 -18.77688 -18.76503 -18.76500 -10.04087 -10.04083 -9.97716 -9.97709 -9.96080 -9.96079 -9.91783 -9.91777 -9.89502 -9.89499 -9.88612 -9.88602 -1.02593 -1.02395 -0.95756 -0.95161 -0.93725 -0.92588 -0.74848 -0.74529 -0.71359 -0.66599 -0.63707 -0.62216 -0.62210 -0.60185 -0.53536 -0.53027 -0.51548 -0.51399 -0.49313 -0.47089 -0.45789 -0.45177 -0.44393 -0.43239 -0.42469 -0.41120 -0.40136 -0.40088 -0.39468 -0.38642 -0.38229 -0.35948 -0.35890 -0.34732 -0.34724 -0.33991 -0.33975 -0.33115 -0.32832 -0.30703 -0.30687 -0.30124 -0.30069 -0.29501 -0.29340 -0.29228 -0.28864 -0.27025 -0.26930 -0.25484 -0.24552 -0.24113 -0.21846 -0.06848 -0.04512 0.03270 0.03707 0.04334 0.07313 0.07589 0.08007 0.09704 0.10191 0.11094 0.11107 0.11734 0.12045 0.12427 0.13491 0.13828 0.13930 0.13941 0.14437 0.15291 0.15517 0.16213 0.16366 0.16470 0.17088 0.17513 0.18087 0.18938 0.19085 0.19431 0.19531 0.20390 0.20993 0.21106 0.22808 0.23352 0.24923 0.25250 0.26567 0.26603 0.27033 0.27144 0.27511 0.28528 0.29624 0.29729 0.29828 0.30549 0.31309 0.31648 0.33216 0.33587 0.34916 0.35629 0.35996 0.36348 0.36509 0.36881 0.38779 0.39165 0.39775 0.40333 0.42373 0.43651 0.44139 0.46605 0.46699 0.46881 0.47776 0.48962 0.49652 0.49750 0.51622 0.52738 0.55354 0.57202 0.57737 0.62484 0.63004 0.68085 0.70374 0.73385 0.75307 0.76204 0.78422 0.78462 0.78667 0.81509 0.84368 0.85196 0.85944 0.87502 0.87682 0.90128 0.91845 0.92155 0.93630 0.94532 0.94637 0.95774 0.97212 0.98133 1.01188 1.02146 1.02442 1.04158 1.04214 1.04816 1.05289 1.06577 1.07101 1.08929 1.12069 1.12148 1.12597 1.13391 1.13659 1.14991 1.18280 1.21461 1.22194 1.23279 1.24079 1.25995 1.32817 1.33102 1.34199 1.41964 1.61964 1.65234 1.69590 1.72900 1.76837 1.77151 22.34207 22.45912 22.46930 22.47299 22.57710 22.58478 22.59157 22.60801 22.62495 22.63276 22.65427 22.65902 41.48874 41.48955 41.50652 41.52078 41.53169 41.55087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.262897 -0.262952 -0.454811 -0.454772 -0.245234 -0.245093 -0.083620 -0.084117 -0.242720 -0.242657 -0.187918 -0.188020 -0.681734 -0.697702 -0.681590 -0.697284 0.242899 0.242875 0.215699 0.215656 0.229967 0.227995 0.229776 0.228548 0.259063 0.258850 0.235018 0.206381 0.213637 0.211276 0.215958 0.224600 0.234614 0.206391 0.213660 0.211257 0.215902 0.224614 0.374224 0.374259 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 O O O O O O C C C C C C C C C C C C -0.262897 -0.262952 -0.080587 -0.080513 -0.245234 -0.245093 0.132079 0.131540 0.215242 0.215668 0.071145 0.070830 -0.026698 -0.045868 -0.026925 -0.045511 0.242899 0.242875 0.00000 -2.24900678e-03 -1.63118264e+00 -7.86614554e-03 1.87936515e+02 -1.25023729e-01 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