Gaussian 09 GINC-KIMIK2034 CBGUSER 000070931 EM64L-G09RevD.01 8-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:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s2;s3s9;s4s10;s3;s4;s5s13;s6s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24232.inp" -scrdir="/scratch/" chk=000070931.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 000070931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 7 9 8 10 11 13 12 14 15 17 16 18 8 19 20 21 22 11 23 24 12 25 26 27 28 29 30 15 31 32 16 33 34 35 36 37 38 39 40 41 42 43 44 1.4207 1.4224 1.4224 1.4207 1.4206 1.4224 1.4224 1.4207 1.4224 1.4208 1.4225 1.4207 1.5165 1.0962 1.0956 1.0962 1.0955 1.5166 1.0955 1.0962 1.5165 1.0955 1.0962 1.0956 1.0962 1.0955 1.0963 1.5166 1.0955 1.0963 1.5166 1.0956 1.0961 1.0955 1.0963 1.0955 1.0964 1.0932 1.0942 1.0944 1.0933 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 8 11 12 15 16 1 1 1 8 8 19 2 2 2 7 7 21 1 1 1 11 11 23 2 2 2 12 12 25 3 3 3 9 9 27 4 4 4 10 10 29 3 3 3 15 15 31 4 4 4 16 16 33 5 5 5 13 13 35 6 6 6 14 14 37 5 5 5 39 39 40 6 6 6 42 42 43 1 2 3 4 5 6 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 17 17 17 18 18 18 18 18 18 9 10 13 14 17 18 8 19 20 19 20 20 7 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 111.4957 111.4922 111.4885 111.4969 111.4903 111.4954 109.0529 108.8175 110.079 109.6636 109.8785 109.3311 109.043 108.7798 110.0569 109.6892 109.9018 109.3514 109.0355 109.8918 108.8907 109.8838 109.7405 109.3809 109.0439 109.9323 108.9262 109.853 109.7043 109.3642 109.0454 109.8964 108.9699 109.8977 109.662 109.3523 109.0465 109.8593 108.924 109.9313 109.6836 109.3784 109.0473 109.9116 108.8786 109.8497 109.7504 109.3861 109.0456 109.9372 108.9194 109.8238 109.7335 109.3647 109.041 109.8305 108.8966 109.9859 109.7105 109.3578 109.0436 109.8279 108.8993 109.9777 109.7115 109.3624 108.3578 110.5354 110.5252 108.6119 108.5876 110.1588 108.3597 110.5362 110.5306 108.6003 108.5916 110.1579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 10 10 10 8 8 8 13 13 13 11 11 11 14 14 14 12 12 12 17 17 17 15 15 15 18 18 18 16 16 16 1 1 1 19 19 19 20 20 20 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 9 9 9 8 8 8 10 10 10 11 11 11 13 13 13 12 12 12 14 14 14 15 15 15 17 17 17 16 16 16 18 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 19 20 11 23 24 7 21 22 12 25 26 9 27 28 15 31 32 10 29 30 16 33 34 13 35 36 39 40 41 14 37 38 42 43 44 2 21 22 2 21 22 2 21 22 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 5 35 36 5 35 36 5 35 36 6 37 38 6 37 38 6 37 38 179.043 -61.367 58.4289 179.9921 -59.5133 60.2759 179.0382 -61.3689 58.4154 -179.9988 -59.512 60.3029 179.0397 -60.4397 59.3658 179.9984 -59.5294 60.2705 179.0408 -60.4195 59.3674 -179.9977 -59.5427 60.2716 179.0328 -60.3815 59.3462 179.8171 60.9101 -61.3114 179.0335 -60.391 59.3425 179.8121 60.9174 -61.3072 59.1245 -59.9032 179.8424 -59.9398 -178.9675 60.7781 179.8615 60.8338 -59.4206 -60.882 178.5982 58.3623 178.6185 58.0987 -62.1371 58.3067 -62.2131 177.5511 -60.8816 178.6229 58.3204 178.5829 58.0874 -62.2152 58.3338 -62.1617 177.5357 -60.8679 178.6418 58.3135 178.6219 58.1316 -62.1967 58.3191 -62.1713 177.5004 -60.8804 178.636 58.3064 178.5949 58.1113 -62.2182 58.3452 -62.1384 177.532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64002 LenC2= 11146 LenP2D= 33884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.84D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00428 0.00546 0.00546 0.00617 0.00749 0.01271 0.01395 0.01396 0.01406 0.01406 0.01407 0.01409 0.01417 0.01473 0.02593 0.03311 0.05372 0.05431 0.05444 0.05447 0.05449 0.05525 0.05612 0.05669 0.05962 0.06012 0.06042 0.06044 0.06055 0.06055 0.06061 0.06067 0.06080 0.06322 0.06822 0.08905 0.10019 0.10068 0.10570 0.10575 0.11077 0.11082 0.11082 0.11089 0.11091 0.11116 0.11138 0.11149 0.11203 0.11835 0.13379 0.13620 0.13624 0.13624 0.13635 0.13649 0.13678 0.14007 0.14457 0.14879 0.15758 0.16000 0.16000 0.16000 0.16043 0.16333 0.21708 0.22003 0.22008 0.22010 0.22012 0.22030 0.22099 0.23168 0.24296 0.24954 0.24999 0.25000 0.25026 0.26013 0.30344 0.30696 0.30697 0.30800 0.31541 0.33836 0.34085 0.34089 0.34097 0.34103 0.34105 0.34106 0.34108 0.34138 0.34154 0.34163 0.34172 0.34175 0.34178 0.34183 0.34184 0.34187 0.34228 0.34292 0.34312 0.34317 0.34323 0.34440 0.34447 0.35056 0.35449 0.37039 0.39505 0.41210 0.42081 0.42092 0.42115 0.42182 0.42240 0.42329 0.42344 0.42347 0.42533 0.43699 0.86603 RFO step: Lambda=-1.00665741D-08. 1 2 0.00058467 0.00000032 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.76948 2.76673 2.76949 2.76672 2.76440 2.76593 2.76440 2.76593 2.77032 2.75511 2.77032 2.75511 2.88068 2.09950 2.10472 2.09950 2.10472 2.87741 2.10625 2.09967 2.87742 2.10625 2.09967 2.10393 2.10248 2.10393 2.10248 2.87520 2.10443 2.10186 2.87520 2.10443 2.10186 2.10542 2.10101 2.10542 2.10101 2.08140 2.10355 2.10090 2.08140 2.10356 2.10090 1.97447 1.97446 1.96945 1.96946 1.95465 1.95466 1.88339 1.93871 1.91707 1.89841 1.93095 1.89548 1.88343 1.93871 1.91705 1.89839 1.93096 1.89547 1.88474 1.92777 1.92992 1.91465 1.91028 1.89648 1.88475 1.92778 1.92991 1.91463 1.91028 1.89648 1.88707 1.92262 1.93602 1.92090 1.90247 1.89479 1.88708 1.92261 1.93603 1.92089 1.90247 1.89479 1.88441 1.91364 1.94449 1.91360 1.91221 1.89544 1.88442 1.91363 1.94450 1.91360 1.91220 1.89544 1.89822 1.91303 1.93750 1.92357 1.89372 1.89783 1.89822 1.91303 1.93750 1.92356 1.89373 1.89782 1.85631 1.95271 1.94530 1.90620 1.90857 1.89402 1.85631 1.95271 1.94530 1.90620 1.90857 1.89402 -2.84025 -0.76079 1.33654 3.07521 -1.11429 0.98560 -2.83976 -0.76030 1.33701 3.07536 -1.11416 0.98574 2.87856 -1.30494 0.79343 -3.06386 -0.97987 1.11886 2.87812 -1.30539 0.79298 -3.06387 -0.97988 1.11884 2.99233 -1.18679 0.91006 3.12332 1.04323 -1.08103 2.99237 -1.18676 0.91008 3.12332 1.04323 -1.08104 1.51773 -0.58718 -2.66777 -0.58716 -2.69207 1.51052 -2.66777 1.51051 -0.57009 -1.36213 2.82029 0.74404 2.81914 0.71837 -1.35787 0.73983 -1.36093 2.84601 -1.36209 2.82034 0.74410 2.81917 0.71842 -1.35782 0.73987 -1.36088 2.84607 -1.45032 2.73531 0.65910 2.74885 0.65130 -1.42491 0.67028 -1.42727 2.77970 -1.45031 2.73534 0.65912 2.74887 0.65133 -1.42489 0.67030 -1.42724 2.77973 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 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 -0.00001 -0.00003 -0.00004 0.00006 0.00006 -0.00002 -0.00003 0.00005 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00003 0.00006 0.00006 0.00014 0.00016 0.00016 -0.00011 -0.00008 -0.00009 0.00015 0.00018 0.00018 -0.00039 -0.00040 -0.00038 0.00072 0.00068 0.00070 -0.00023 -0.00024 -0.00022 0.00077 0.00072 0.00075 0.00041 0.00038 0.00041 -0.00001 0.00000 0.00001 0.00038 0.00036 0.00039 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00004 -0.00007 -0.00002 0.00000 -0.00003 0.00002 -0.00031 -0.00030 -0.00031 -0.00032 -0.00031 -0.00032 -0.00031 -0.00030 -0.00032 -0.00025 -0.00025 -0.00027 -0.00027 -0.00027 -0.00028 -0.00026 -0.00026 -0.00028 0.00023 0.00026 0.00025 0.00024 0.00027 0.00026 0.00025 0.00028 0.00027 0.00026 0.00028 0.00027 0.00028 0.00030 0.00029 0.00028 0.00030 0.00029 2.76946 2.76673 2.76947 2.76672 2.76440 2.76592 2.76441 2.76592 2.77034 2.75514 2.77034 2.75514 2.88068 2.09951 2.10472 2.09950 2.10472 2.87742 2.10625 2.09967 2.87743 2.10625 2.09966 2.10392 2.10248 2.10392 2.10247 2.87521 2.10443 2.10186 2.87521 2.10443 2.10185 2.10542 2.10101 2.10542 2.10101 2.08140 2.10355 2.10089 2.08140 2.10356 2.10089 1.97444 1.97442 1.96951 1.96952 1.95463 1.95464 1.88344 1.93872 1.91708 1.89841 1.93091 1.89547 1.88348 1.93872 1.91706 1.89838 1.93092 1.89546 1.88476 1.92776 1.92992 1.91466 1.91025 1.89648 1.88478 1.92777 1.92990 1.91465 1.91025 1.89649 1.88705 1.92262 1.93603 1.92089 1.90247 1.89481 1.88705 1.92262 1.93603 1.92088 1.90247 1.89480 1.88440 1.91364 1.94451 1.91357 1.91222 1.89544 1.88441 1.91364 1.94451 1.91356 1.91222 1.89545 1.89823 1.91301 1.93752 1.92355 1.89370 1.89785 1.89824 1.91301 1.93751 1.92354 1.89371 1.89785 1.85630 1.95269 1.94530 1.90620 1.90859 1.89402 1.85630 1.95270 1.94530 1.90620 1.90859 1.89402 -2.84022 -0.76073 1.33660 3.07535 -1.11414 0.98576 -2.83987 -0.76039 1.33692 3.07550 -1.11398 0.98591 2.87817 -1.30534 0.79306 -3.06314 -0.97919 1.11956 2.87789 -1.30564 0.79277 -3.06310 -0.97916 1.11959 2.99274 -1.18640 0.91048 3.12331 1.04323 -1.08102 2.99275 -1.18640 0.91047 3.12331 1.04323 -1.08102 1.51772 -0.58721 -2.66776 -0.58720 -2.69214 1.51050 -2.66777 1.51048 -0.57007 -1.36244 2.81999 0.74373 2.81882 0.71807 -1.35820 0.73952 -1.36123 2.84569 -1.36234 2.82010 0.74384 2.81890 0.71815 -1.35811 0.73961 -1.36114 2.84579 -1.45009 2.73557 0.65934 2.74910 0.65158 -1.42465 0.67053 -1.42699 2.77997 -1.45005 2.73562 0.65940 2.74915 0.65163 -1.42459 0.67059 -1.42694 2.78003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.002474 0.000585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.221954e-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 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 7 9 8 10 11 13 12 14 15 17 16 18 8 19 20 21 22 11 23 24 12 25 26 27 28 29 30 15 31 32 16 33 34 35 36 37 38 39 40 41 42 43 44 1.4655 1.4641 1.4656 1.4641 1.4629 1.4637 1.4629 1.4637 1.466 1.4579 1.466 1.4579 1.5244 1.111 1.1138 1.111 1.1138 1.5227 1.1146 1.1111 1.5227 1.1146 1.1111 1.1134 1.1126 1.1134 1.1126 1.5215 1.1136 1.1123 1.5215 1.1136 1.1123 1.1141 1.1118 1.1141 1.1118 1.1014 1.1132 1.1117 1.1014 1.1132 1.1117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 8 11 12 15 16 1 1 1 8 8 19 2 2 2 7 7 21 1 1 1 11 11 23 2 2 2 12 12 25 3 3 3 9 9 27 4 4 4 10 10 29 3 3 3 15 15 31 4 4 4 16 16 33 5 5 5 13 13 35 6 6 6 14 14 37 5 5 5 39 39 40 6 6 6 42 42 43 1 2 3 4 5 6 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 17 17 17 18 18 18 18 18 18 9 10 13 14 17 18 8 19 20 19 20 20 7 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 113.1289 113.1283 112.8411 112.8418 111.9935 111.9939 107.9104 111.0799 109.8402 108.7711 110.6355 108.603 107.9126 111.0801 109.839 108.7697 110.636 108.6027 107.9876 110.4529 110.5761 109.7016 109.4509 108.6601 107.9883 110.4536 110.5755 109.7002 109.4511 108.6603 108.1213 110.1578 110.9258 110.0592 109.0034 108.5635 108.1219 110.1574 110.9263 110.0586 109.0033 108.5634 107.9685 109.6433 111.4112 109.6414 109.5616 108.6004 107.9694 109.6428 111.4114 109.6412 109.5612 108.6005 108.76 109.6086 111.0104 110.2124 108.5021 108.7376 108.76 109.6083 111.0107 110.2118 108.503 108.7373 106.3586 111.8819 111.4572 109.2171 109.3532 108.5195 106.3585 111.8822 111.4575 109.217 109.3531 108.5193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 10 10 10 8 8 8 13 13 13 11 11 11 14 14 14 12 12 12 17 17 17 15 15 15 18 18 18 16 16 16 1 1 1 19 19 19 20 20 20 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 7 7 9 9 9 8 8 8 10 10 10 11 11 11 13 13 13 12 12 12 14 14 14 15 15 15 17 17 17 16 16 16 18 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 8 19 20 11 23 24 7 21 22 12 25 26 9 27 28 15 31 32 10 29 30 16 33 34 13 35 36 39 40 41 14 37 38 42 43 44 2 21 22 2 21 22 2 21 22 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 5 35 36 5 35 36 5 35 36 6 37 38 6 37 38 6 37 -162.7345 -43.5903 76.5781 176.1966 -63.8443 56.4706 -162.7061 -43.5621 76.6052 176.2049 -63.8368 56.4785 164.9292 -74.7676 45.4604 -175.5462 -56.1423 64.1058 164.9039 -74.7936 45.4345 -175.5469 -56.143 64.1049 171.4481 -67.9978 52.1429 178.9532 59.7729 -61.9383 171.4502 -67.9966 52.1437 178.9529 59.7726 -61.9388 86.9593 -33.6428 -152.8521 -33.6421 -154.2442 86.5465 -152.8522 86.5456 -32.6636 -78.0444 161.5908 42.6305 161.5246 41.1598 -77.8004 42.3892 -77.9756 163.0641 -78.0419 161.5938 42.634 161.5266 41.1623 -77.7974 42.3916 -77.9727 163.0675 -83.0972 156.722 37.7634 157.4978 37.317 -81.6416 38.4044 -81.7764 159.265 -83.0966 156.7233 37.7649 157.4986 37.3185 -81.6399 38.4055 -81.7746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 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7.465685 5.912022 8.208723 4.754996 4.882091 5.735890 6.683442 2.396264 2.628368 8.122410 7.057011 0.000000 2.520344 5.375770 2.130816 6.447992 4.909544 7.692506 3.949731 4.810980 2.158615 6.246997 1.112585 7.040565 2.613445 7.361237 4.020405 7.052977 6.214680 7.668561 4.492227 4.291446 4.472223 5.750358 2.617616 3.065553 7.066363 5.837223 1.807234 0.000000 6.177624 3.369033 7.219118 2.121789 8.308424 4.538888 5.774256 4.588504 7.259777 2.172775 7.859737 1.113351 7.877795 2.828965 7.465737 4.191945 8.209077 5.912062 5.736030 6.683485 4.754822 4.882224 8.122608 7.057755 2.396248 2.628344 8.904295 7.996090 0.000000 5.375949 2.520384 6.448533 2.130825 7.693086 4.909418 4.811157 3.949742 6.247748 2.158617 7.041062 1.112584 7.361725 2.613299 7.053453 4.020346 7.669073 6.214626 4.472521 5.750501 4.492193 4.291368 7.067166 5.838473 2.617578 3.065563 7.996849 7.393453 1.807231 0.000000 4.103021 6.089504 2.116207 6.005346 3.364664 6.297983 5.528045 5.981726 3.963895 6.575533 2.670242 7.007030 1.113618 6.695611 2.166597 5.973524 4.565388 5.917356 5.949491 6.178441 5.505473 7.051969 4.756739 4.456908 7.556110 5.972249 3.213764 2.362079 7.840102 7.529849 0.000000 4.891337 7.067574 2.137298 6.987828 2.517956 7.047502 6.276924 7.036674 4.197150 7.765103 2.759004 8.043373 1.112255 7.412288 2.164549 6.534234 3.955376 6.520286 6.458561 6.881363 6.779516 8.106165 4.867885 4.434467 8.788438 7.340938 2.699960 2.978303 8.963413 8.374450 1.807600 0.000000 6.089046 4.102520 6.005402 2.116201 6.298294 3.364665 5.981076 5.527560 6.575563 3.963696 7.007007 2.670257 6.695700 1.113617 5.973680 2.166593 5.917700 4.565389 5.504631 7.051275 5.949265 6.177871 7.556184 5.972629 4.756599 4.456786 7.840350 7.529453 3.214086 2.361961 7.101314 7.627514 0.000000 7.067296 4.891169 6.987773 2.137299 7.047686 2.517957 7.036384 6.276869 7.765166 4.197231 8.043241 2.759015 7.412242 1.112254 6.534262 2.164543 6.520534 3.955371 6.779029 8.105897 6.458736 6.881337 8.788530 7.341354 4.868005 4.434726 8.963469 8.373928 2.700247 2.978003 7.627373 8.413635 1.807599 0.000000 5.834549 6.991054 3.356473 5.841065 2.118182 4.970884 7.095009 7.341611 5.699555 7.216467 4.556911 7.159921 2.174306 6.069914 1.114141 4.907751 2.749249 4.154761 7.283887 7.949957 6.963346 8.449579 6.650263 5.807852 8.291749 6.649737 4.994090 4.608046 7.863228 7.683181 2.377140 2.659169 6.585657 6.876022 0.000000 4.658249 5.403614 2.477636 4.289045 2.134009 4.012760 5.729377 5.939715 4.626236 5.719264 3.878896 5.573959 2.150506 4.518303 1.111807 3.526425 2.644551 3.682535 5.770559 6.692610 5.750186 7.043231 5.693018 4.527871 6.825317 5.336241 4.537767 4.188161 6.375597 5.983122 2.635626 3.053632 4.910563 5.449168 1.809215 0.000000 6.990630 5.834221 5.840971 3.356484 4.971084 2.118180 7.340988 7.094746 7.216317 5.699467 7.159779 4.556926 6.069884 2.174299 4.907781 1.114143 4.155037 2.749243 6.962360 8.448926 7.284013 7.949636 8.291633 6.649754 6.650214 5.807852 7.863282 7.682810 4.994299 4.607958 6.585559 6.876062 2.377133 2.659141 5.317985 3.997714 0.000000 5.403272 4.658108 4.288887 2.477680 4.012935 2.134013 5.939273 5.729314 5.719112 4.626183 5.573737 3.878945 4.518241 2.150517 3.526473 1.111806 3.682799 2.644570 5.749405 7.042797 5.770853 6.692537 6.825179 5.336270 5.692981 4.527812 6.375508 5.982675 4.537864 4.188251 4.910452 5.449155 2.635622 3.053639 3.997764 2.469666 1.809212 0.000000 7.658119 8.396787 4.927231 6.980099 2.059927 5.659974 8.623963 9.108137 7.078716 8.836342 6.261806 8.299758 4.484991 6.470666 3.347620 5.138012 1.101429 4.853673 8.321877 9.539700 9.153872 10.171614 7.978743 6.605858 9.941875 8.687700 6.339142 6.902707 9.056443 8.388708 5.402255 4.486946 6.529574 7.254798 3.708950 3.656186 4.734582 4.546242 0.000000 7.561842 8.167753 4.929452 6.420177 2.138788 4.666656 8.617533 8.867322 7.265343 8.356566 6.328828 7.846466 4.149153 6.035730 2.714076 4.575138 1.113152 3.571662 8.507609 9.576877 8.719988 9.955971 8.253245 7.000535 9.461253 8.015087 6.613598 6.714625 8.480084 8.164356 4.773845 4.371798 6.401163 6.713766 2.571374 2.991380 4.441894 4.009796 1.805371 0.000000 6.622460 6.884745 4.283061 5.209447 2.132470 3.956978 7.471919 7.731948 6.341084 7.179145 5.732672 6.557960 4.057883 4.692060 2.724097 3.348944 1.111748 3.381673 7.192668 8.480012 7.776885 8.778401 7.365607 5.868052 8.277954 7.043692 6.117771 6.319608 7.273646 6.701746 4.848150 4.504708 4.845936 5.484884 3.196400 2.468071 3.070897 2.753252 1.805745 1.805893 0.000000 8.396694 7.658288 6.979739 4.927257 5.659790 2.059925 9.108094 8.624401 8.836175 7.078944 8.299355 6.261828 6.470303 4.484993 5.137701 3.347624 4.853607 1.101429 9.153410 10.171668 8.322738 9.540257 9.941690 8.687657 7.978975 6.606257 9.055997 8.388139 6.339136 6.902607 6.529151 7.254472 5.402254 4.486938 4.734215 4.545951 3.708943 3.656203 5.706794 4.255534 4.380318 0.000000 8.167517 7.561799 6.419907 4.929486 4.666582 2.138791 8.866985 8.617666 8.356346 7.265430 7.846173 6.328859 6.035503 4.149155 4.574938 2.714086 3.571676 1.113153 8.719207 9.955661 8.508197 9.577033 9.461036 8.014930 8.253348 7.000742 8.479827 8.163952 6.613692 6.714557 6.400898 6.713597 4.773841 4.371776 4.441682 4.009551 2.571370 2.991402 4.255630 3.163570 2.958260 1.805371 0.000000 6.884644 6.622629 5.209089 4.283131 3.956803 2.132473 7.731853 7.472303 7.178947 6.341253 6.557573 5.732745 4.691726 4.057911 3.348654 2.724112 3.381624 1.111747 7.776368 8.778373 7.193481 8.480470 8.277736 7.043570 7.365769 5.868287 7.273211 6.701251 6.117792 6.319671 4.845578 5.484591 4.848168 4.504727 3.070603 2.752955 3.196400 2.468102 4.380312 2.958238 2.959584 1.805743 1.805891 0.000000 0.2966152 0.2589514 0.1467599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64002 LenC2= 11189 LenP2D= 33911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.43D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -922.604995762743 -922.658102036655 -0.053106273912 -922.881389078613 -0.223287041958 -922.899924823447 -0.018535744834 -922.904654785632 -0.004729962184 -922.904670254166 -0.000015468534 -922.904681699501 -0.000011445335 -922.904904546456 -0.000222846956 -922.904904649305 -0.000000102848 -922.904904681995 -0.000000032690 -922.904904696240 -0.000000014245 -922.904904698471 -0.000000002231 -922.904904698517 -0.000000000045 -922.904904698535 -0.000000000018 -922.904904699 14 9.201096430802e+02 -5.042703851520e+03 1.759838994396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.07707643e-03 1.07659405e-01 -3.40272079e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012243131 0.014513867 -0.020417661 -0.013680474 0.013626041 0.020141547 0.016833353 -0.000349169 0.020129285 -0.016741680 -0.002145193 -0.020106629 -0.019743300 -0.014777849 0.012667978 0.019732123 -0.014885536 -0.012615443 0.011444633 -0.001528958 0.006695094 -0.011097273 -0.000800948 -0.006361220 -0.007638449 0.010012470 0.002438260 0.008538911 0.010121410 -0.002642531 0.004502857 -0.011893969 -0.002245235 -0.004923077 -0.011047944 0.001981856 -0.001194690 0.010605995 0.005420582 0.001398942 0.011332211 -0.004967836 0.002266733 -0.009509455 -0.008773220 -0.002274308 -0.009400616 0.008775079 0.000561456 0.003643330 0.009670228 -0.000490845 0.003760036 -0.009713990 -0.000822688 -0.003850476 0.011841055 -0.003164321 -0.013364362 -0.002915959 0.000823122 -0.003807503 -0.011790653 0.003175178 -0.013322081 0.002943986 -0.009532078 -0.009441063 -0.004322684 -0.006496182 -0.000184175 0.010387658 0.009583335 -0.009517902 0.004338443 0.006542772 -0.000218696 -0.010393661 -0.013173426 -0.002967109 -0.000850428 0.000111915 -0.003243573 -0.012656905 0.013188055 -0.002956524 0.000830411 -0.000106125 -0.003212218 0.012521489 0.001139266 0.003770156 -0.012696335 -0.012366927 0.004706221 -0.001386191 -0.001104065 0.003825117 0.012692132 0.012510795 0.004730848 0.001394056 -0.002381902 0.010251531 -0.008767438 0.011656398 -0.000774648 -0.005001527 0.002386486 0.010257704 0.008758235 -0.011642174 -0.000751971 0.004991070 -0.002472442 -0.001789945 0.005114427 0.000055088 0.013291680 -0.002907570 0.012531057 0.002910418 0.000041495 0.002452072 -0.001797145 -0.005091718 -0.000052717 0.013246859 0.002895445 -0.012578534 0.002933135 -0.000044978 0.020417661 0.008972086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.934417144880 -922.934441322227 -0.000024177347 -922.934441303466 0.000000018761 -922.934441497099 -0.000000193633 -922.934441507081 -0.000000009983 -922.934441510760 -0.000000003678 -922.934441510744 0.000000000016 -922.934441511 7 9.186289250142e+02 -5.007664872563e+03 1.743147855442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753844 -18.753842 -18.749043 -18.749040 -18.747405 -18.747401 -9.936134 -9.936126 -9.935967 -9.935866 -9.935654 -9.935651 -9.935545 -9.935542 -9.935104 -9.935101 -9.930845 -9.930840 -0.932253 -0.929694 -0.925539 -0.920023 -0.913621 -0.908859 -0.709704 -0.697492 -0.678886 -0.656269 -0.632057 -0.598835 -0.598525 -0.548104 -0.539867 -0.532972 -0.530118 -0.528915 -0.450542 -0.449505 -0.443999 -0.443627 -0.434907 -0.433864 -0.414274 -0.406900 -0.401958 -0.396109 -0.394846 -0.391714 -0.378728 -0.373026 -0.371409 -0.364253 -0.355805 -0.340093 -0.336967 -0.336284 -0.334068 -0.325493 -0.324973 -0.316701 -0.305775 -0.262756 -0.262602 -0.255818 -0.254786 -0.253473 -0.251839 -0.202520 -0.199649 -0.196551 -0.192437 -0.185175 -0.184388 0.048709 0.055877 0.061484 0.067443 0.068081 0.076976 0.077638 0.092417 0.095378 0.096558 0.096801 0.101890 0.114735 0.114949 0.123647 0.131612 0.132807 0.140165 0.148340 0.152339 0.159274 0.162518 0.162593 0.167223 0.168990 0.169738 0.176857 0.183254 0.189525 0.191953 0.195283 0.199171 0.200424 0.205899 0.207977 0.211848 0.214222 0.218882 0.220850 0.222135 0.231966 0.238138 0.240294 0.247637 0.257556 0.263631 0.283342 0.300409 0.306335 0.315475 0.316964 0.322734 0.325385 0.329497 0.335171 0.337301 0.344282 0.349571 0.353497 0.354741 0.362087 0.363044 0.365333 0.377924 0.379490 0.387260 0.396559 0.398975 0.423106 0.429004 0.450284 0.450362 0.473010 0.506980 0.507592 0.508826 0.516259 0.533814 0.577844 0.663364 0.707897 0.736507 0.751293 0.757677 0.764431 0.809728 0.825256 0.828443 0.849544 0.854128 0.864081 0.882591 0.883870 0.893910 0.906819 0.910362 0.921932 0.925340 0.931941 0.941796 0.944526 0.953071 0.962749 0.966850 0.973110 0.986129 0.989164 0.994158 1.023096 1.023505 1.027524 1.047375 1.051449 1.055490 1.058581 1.069467 1.091346 1.100971 1.114269 1.122321 1.124500 1.139022 1.159667 1.160743 1.177585 1.180884 1.194289 1.200580 1.270101 1.273760 1.320491 1.338084 1.369208 1.388922 1.402915 1.723460 1.735618 1.756689 1.766921 1.794063 1.802692 22.464224 22.483391 22.493412 22.521218 22.522620 22.534015 22.552122 22.577758 22.589051 22.617849 22.632157 22.652400 41.527293 41.527459 41.530512 41.545927 41.550371 41.552573 29.118464 29.118468 29.117940 29.117942 29.117792 29.117793 15.958047 15.958836 15.959337 15.957858 15.959086 15.959206 15.957983 15.958006 15.958459 15.958469 15.958551 15.959008 2.385807 2.416429 2.454468 2.498679 2.544149 2.586655 1.544182 1.588536 1.644289 1.694555 1.732658 1.671071 1.649719 1.725457 1.609252 1.524506 1.476142 1.454648 1.301767 1.242702 1.343175 1.287001 1.407209 1.424871 1.221765 1.216428 1.190415 1.215990 1.234543 1.244555 1.320630 1.339212 1.478016 1.381203 1.184596 1.219742 1.297888 1.351716 1.375436 1.375598 1.381140 1.519333 1.547656 2.193719 2.109227 2.098785 2.116655 2.060447 2.088526 2.070976 2.095127 2.153996 2.213469 2.272619 2.325880 1.248485 1.702845 1.712790 1.719964 1.696713 1.625535 1.646770 1.544133 1.256394 1.584865 1.629785 1.569111 1.623947 1.391639 1.444494 1.505609 1.448540 1.453000 1.187518 1.319482 1.478396 1.441143 1.492425 1.563323 1.441634 1.498436 1.098181 1.302733 1.292384 1.227667 1.325374 1.495648 1.388666 1.441636 1.353669 1.473204 1.468975 1.517213 1.429572 1.635223 1.472129 1.319046 1.123910 1.397095 1.443499 1.792691 1.483495 1.404190 1.448842 1.740837 2.082666 1.262331 1.958328 1.623529 2.015446 2.312301 2.158096 2.150733 1.812891 1.987141 2.191001 1.757359 1.841049 1.757625 1.797466 2.163801 1.569518 2.257717 1.595026 2.228168 2.229582 2.074537 1.913358 2.123354 2.321460 2.052688 2.203354 1.824230 1.872621 2.248139 2.598896 2.427077 2.708201 2.657925 2.778344 2.760704 2.734278 2.677884 2.862830 2.726672 2.846483 2.762729 2.862230 2.673527 2.852037 2.869604 2.744167 2.947292 2.824294 2.855472 2.906151 2.738656 2.862158 2.879809 2.690593 2.920940 2.839259 2.829675 2.736094 2.625849 2.597050 2.657421 2.599871 2.710252 2.589338 2.634835 2.697137 2.675761 2.736555 2.751256 2.744391 2.658477 2.808061 2.621519 2.590466 2.752629 3.067387 2.918624 2.861122 2.760513 2.868278 2.892165 2.858158 3.060211 3.030586 5.123988 5.158694 4.993116 5.226382 5.100885 5.084127 57.400665 57.399663 57.401585 57.403853 57.397060 57.411895 57.398179 57.380241 57.380593 57.382312 57.382427 57.382543 105.848330 105.848129 105.850499 105.847500 105.845971 105.844385 9.186289250142D+02 PT5685.500S Fri Jun 9 00:11:09 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 37 38 39 40 41 42 43 44 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.221185 -0.221135 -0.219709 -0.219773 -0.240018 -0.239980 -0.257652 -0.257865 -0.257815 -0.257621 -0.259310 -0.259456 -0.241447 -0.241436 -0.273161 -0.273295 -0.505935 -0.505919 0.197427 0.169247 0.197643 0.169494 0.168803 0.201719 0.168594 0.201483 0.174567 0.192210 0.174826 0.192338 0.176961 0.190726 0.176621 0.190505 0.173788 0.203557 0.173730 0.203419 0.235308 0.192761 0.199535 0.235267 0.192703 0.199484 0.00000 -18.74740 -9.93613 -9.93613 -9.93597 -9.93587 -9.93565 -9.93565 -9.93554 -9.93554 -9.93510 -9.93510 -9.93084 -9.93084 -0.93225 -0.92969 -0.92554 -0.92002 -0.91362 -0.90886 -0.70970 -0.69749 -0.67889 -0.65627 -0.63206 -0.59884 -0.59852 -0.54810 -0.53987 -0.53297 -0.53012 -0.52892 -0.45054 -0.44951 -0.44400 -0.44363 -0.43491 -0.43386 -0.41427 -0.40690 -0.40196 -0.39611 -0.39485 -0.39171 -0.37873 -0.37303 -0.37141 -0.36425 -0.35580 -0.34009 -0.33697 -0.33628 -0.33407 -0.32549 -0.32497 -0.31670 -0.30578 -0.26276 -0.26260 -0.25582 -0.25479 -0.25347 -0.25184 -0.20252 -0.19965 -0.19655 -0.19244 -0.18518 -0.18439 0.04871 0.05588 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1.20058 1.27010 1.27376 1.32049 1.33808 1.36921 1.38892 1.40292 1.72346 1.73562 1.75669 1.76692 1.79406 1.80269 22.46422 22.48339 22.49341 22.52122 22.52262 22.53401 22.55212 22.57776 22.58905 22.61785 22.63216 22.65240 41.52729 41.52746 41.53051 41.54593 41.55037 41.55257 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75384 -18.75384 -18.74904 -18.74904 -18.74741 -18.74740 -9.93613 -9.93613 -9.93597 -9.93587 -9.93565 -9.93565 -9.93554 -9.93554 -9.93510 -9.93510 -9.93084 -9.93084 -0.93225 -0.92969 -0.92554 -0.92002 -0.91362 -0.90886 -0.70970 -0.69749 -0.67889 -0.65627 -0.63206 -0.59884 -0.59852 -0.54810 -0.53987 -0.53297 -0.53012 -0.52892 -0.45054 -0.44951 -0.44400 -0.44363 -0.43491 -0.43386 -0.41427 -0.40690 -0.40196 -0.39611 -0.39485 -0.39171 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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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13240 0.85937 0.94595 0.91388 1.06222 1.18606 1.16110 0.25397 0.35044 0.40614 1.13240 0.85937 0.94595 0.91388 1.06174 1.18656 1.16107 0.25358 0.35086 0.40612 1.13240 0.85936 0.94641 0.91552 1.23908 0.97172 1.19846 0.42609 0.17835 0.39515 1.13240 0.85936 0.94640 0.91552 1.23929 0.97153 1.19844 0.42625 0.17823 0.39511 1.13241 0.85938 0.94776 0.90477 1.14914 1.11070 1.14670 0.39924 0.29114 0.32666 1.13241 0.85938 0.94776 0.90477 1.14940 1.11036 1.14678 0.39941 0.29091 0.32673 1.17441 0.81417 0.74774 0.60319 0.84718 0.83815 0.90460 0.06416 0.10546 0.14673 1.17441 0.81417 0.74774 0.60320 0.84687 0.83839 0.90466 0.06396 0.10566 0.14674 1.17441 0.81417 0.74716 0.60443 0.78791 0.91569 0.88629 0.05900 0.11190 0.14529 1.17441 0.81417 0.74716 0.60443 0.78779 0.91589 0.88621 0.05885 0.11207 0.14527 1.17440 0.81417 0.74683 0.60429 0.88662 0.76305 0.94174 0.13747 0.02470 0.15581 1.17440 0.81417 0.74683 0.60430 0.88685 0.76278 0.94177 0.13756 0.02461 0.15581 1.17440 0.81417 0.74725 0.60344 0.93122 0.81017 0.85044 0.14789 0.03936 0.12083 1.17440 0.81417 0.74725 0.60344 0.93118 0.81026 0.85040 0.14795 0.03933 0.12081 1.17442 0.81413 0.74712 0.61340 0.90770 0.86910 0.81064 0.14829 0.09118 0.09033 1.17442 0.81413 0.74712 0.61340 0.90765 0.86913 0.81067 0.14834 0.09109 0.09036 1.17437 0.81434 0.74819 0.66429 0.87247 0.82655 0.92991 0.16008 0.12623 0.18693 1.17437 0.81434 0.74819 0.66429 0.87279 0.82620 0.92994 0.16028 0.12602 0.18695 0.50976 0.28363 0.51378 0.30849 0.50976 0.28364 0.51378 0.30846 0.51337 0.31825 0.50984 0.27604 0.51337 0.31826 0.50984 0.27603 0.51316 0.30388 0.51037 0.29573 0.51316 0.30386 0.51037 0.29574 0.51266 0.30749 0.51012 0.28716 0.51266 0.30748 0.51012 0.28716 0.51307 0.30929 0.50950 0.27540 0.51307 0.30929 0.50950 0.27540 0.51404 0.25438 0.51245 0.29571 0.51345 0.27703 0.51404 0.25438 0.51245 0.29571 0.51345 0.27703 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271518 -0.271522 -0.262533 -0.262538 -0.267905 -0.267905 -0.245794 -0.245821 -0.246246 -0.246243 -0.249091 -0.249095 -0.239177 -0.239180 -0.266301 -0.266300 -0.503368 -0.503372 0.206608 0.177731 0.206597 0.177751 0.168378 0.214116 0.168369 0.214124 0.182960 0.193901 0.182974 0.193890 0.179852 0.202720 0.179858 0.202715 0.177637 0.215103 0.177635 0.215105 0.231584 0.191839 0.209519 0.231583 0.191837 0.209523 0.00000 -4.56526547e-04 -3.93498827e-01 1.21045264e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0012 -1.0002 0.0000 1.0002 -107.1131 -89.8559 -106.4280 0.0129 7.0643 -0.0041 -5.9808 11.2765 -5.2956 0.0129 7.0643 -0.0041 -0.1819 -18.7024 0.0002 0.0934 -76.4053 0.0261 -0.0038 4.8354 -0.0292 22.0114 -4009.3750 -4412.5794 -427.1182 -0.4497 -36.9976 0.2703 0.1629 -120.4623 0.0499 -1561.3124 -742.2321 -855.7392 -0.1189 -94.7075 -0.0720 0 -922.9344415 8.726E-9 4.24E-6 -4.4465902,8.3837727,-3.9371825,0.009591,5.2521061,-0.0030583 C01 [X(C12H26O6)] -0.0004565 -0.3934988 0.0000121 @ -0.000000693 -0.000005303 0.000000424 -0.000001797 -0.000003721 -0.000001071 -0.000012349 0.000006152 0.000011689 0.000010639 0.000005360 -0.000011074 -0.000000229 -0.000000105 0.000011428 0.000000094 -0.000000421 -0.000011240 -0.000005074 0.000007139 -0.000003156 0.000006476 0.000006984 0.000004396 0.000006895 -0.000000650 0.000005195 -0.000005566 -0.000001615 -0.000004619 0.000002976 -0.000001004 0.000001331 -0.000002940 -0.000000704 -0.000002173 0.000000555 -0.000005370 0.000004691 0.000000402 -0.000005026 -0.000005190 0.000003709 -0.000000974 0.000002313 -0.000002947 -0.000001164 -0.000002667 0.000003140 0.000000037 0.000003126 -0.000003236 0.000000177 -0.000003183 0.000002365 -0.000000139 0.000002509 0.000003465 -0.000002934 0.000002037 -0.000002810 0.000000298 -0.000002530 -0.000003033 -0.000003347 -0.000002668 -0.000000772 -0.000000188 0.000007983 0.000003174 0.000002057 0.000004105 0.000000628 -0.000000422 -0.000008131 -0.000003118 0.000002223 -0.000004005 0.000000288 -0.000003246 0.000009672 -0.000003290 0.000001095 0.000005794 0.000000216 -0.000003230 -0.000009131 0.000002732 0.000000963 -0.000005691 -0.000003042 -0.000000328 0.000005035 -0.000001389 0.000002809 0.000007224 0.000003052 -0.000000276 -0.000004965 0.000001502 0.000002729 -0.000007274 -0.000005143 0.000001913 0.000002989 -0.000002202 -0.000003095 0.000000025 0.000005105 0.000001840 -0.000002878 0.000002231 -0.000003070 -0.000000096 0.000002418 0.000000516 0.000004410 0.000000671 0.000000546 0.000001614 0.000003585 0.000001396 0.000000607 -0.000002389 0.000000400 -0.000004451 -0.000000603 0.000000467 -0.000001703 -0.000003693 0.000001231 -0.000000699 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s2;s3s9;s4s10;s3;s4;s5s13;s6s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000070931 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H26O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.12479999999988 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s2;s3s9;s4s10;s3;s4;s5s13;s6s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5933.inp" -scrdir="/scratch/" chk=000070931-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000026 0.056123 0.018949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.316975e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1422.9536636799 232 536 232 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s2;s3s9;s4s10;s3;s4;s5s13;s6s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.093180 0.000000 2.995627 5.022508 0.000000 5.022315 2.995628 5.351409 0.000000 5.943117 7.156185 3.062072 6.189881 0.000000 7.155964 5.943130 6.189623 3.062080 5.482403 0.000000 1.465546 2.417822 4.272012 5.049083 7.084402 7.625073 0.000000 2.417782 1.465553 5.049197 4.272092 7.625280 7.084602 1.524390 0.000000 1.464090 4.218188 2.417444 5.872641 5.390733 7.676800 2.444799 3.734176 0.000000 4.217868 1.464088 5.872499 2.417461 7.676916 5.390865 3.734121 2.444795 5.450585 0.000000 2.416387 5.177578 1.462855 6.216140 4.384003 7.463798 3.756184 4.799774 1.522661 6.195083 0.000000 5.177448 2.416401 6.216254 1.462858 7.464115 4.384014 4.799787 3.756202 6.195389 1.522666 6.834563 0.000000 4.163180 6.090259 1.463667 5.919769 2.428730 6.121241 5.533653 6.135774 3.735850 6.705145 2.438143 6.977193 0.000000 6.089924 4.162933 5.919737 1.463666 6.121476 2.428732 6.135376 5.533487 6.705177 3.735810 6.977077 2.438156 6.420309 0.000000 5.066385 6.297222 2.414802 5.391763 1.465988 4.939942 6.288724 6.669097 4.802103 6.701259 3.749275 6.653266 1.521492 5.614633 0.000000 6.296874 5.066194 5.391621 2.414815 4.940100 1.465990 6.668654 6.288635 6.701148 4.802078 6.653061 3.749293 5.614550 1.521491 4.549681 0.000000 6.932539 7.608515 4.266814 6.111208 1.457944 4.801407 7.935107 8.309164 6.513028 7.960745 5.674496 7.472424 3.743170 5.723011 2.423960 4.361686 0.000000 7.608350 6.932617 6.110889 4.266848 4.801293 1.457942 8.308990 7.935398 7.960562 6.513181 7.472069 5.674529 5.722715 3.743176 4.361438 2.423967 3.984497 0.000000 2.133873 2.459678 4.369399 4.968275 6.974595 7.541468 1.111009 2.155939 2.611582 3.917847 4.028347 4.703393 5.751099 5.850093 6.374204 6.426222 7.728504 8.275014 0.000000 2.120448 3.350176 5.002232 6.118752 7.941280 8.723591 1.113771 2.181959 2.847008 4.591616 4.200380 5.765011 6.243925 7.228125 7.157184 7.782155 8.882437 9.388811 1.806742 0.000000 2.459607 2.133882 4.968506 4.369617 7.542019 6.975155 2.155920 1.111009 3.917791 2.611400 4.703310 4.028304 5.850701 5.751182 6.426991 6.374465 8.275603 7.729220 3.036629 2.689550 0.000000 3.350145 2.120436 6.118829 5.002369 8.723740 7.941552 2.181963 1.113768 4.591611 2.847213 5.764976 4.200465 7.228518 6.243756 7.782589 7.157092 9.388923 8.882800 2.689580 2.382666 1.806735 0.000000 2.127509 4.914984 3.367478 6.876988 6.297239 8.784650 2.750877 4.192989 1.114579 6.209113 2.169114 7.068464 4.584455 7.739107 5.776692 7.795023 7.481515 9.072280 2.953846 2.705315 4.414403 4.859858 0.000000 2.126391 4.126130 2.527920 5.617846 5.149817 7.395235 2.693666 3.967963 1.111098 5.433725 2.163281 5.954146 3.979503 6.257328 4.794803 6.269460 6.137629 7.733538 2.383624 3.253243 4.384831 4.810093 1.808118 0.000000 4.914675 2.127517 6.876845 3.367486 8.784764 6.297384 4.193024 2.750821 6.209140 1.114580 7.068147 2.169102 7.739050 4.584450 7.795114 5.776693 9.072471 7.481674 4.414678 4.859956 2.953409 2.705537 6.845344 6.232284 0.000000 4.125497 2.126382 5.617300 2.527962 7.395138 5.150102 3.967737 2.693708 5.433276 1.111096 5.953349 2.163288 6.256956 3.979565 6.269351 4.794859 7.733608 6.137910 4.384652 4.809980 2.383535 3.253622 6.231769 5.592692 1.808119 0.000000 3.369023 6.177871 2.121793 7.219161 4.538826 8.308178 4.588513 5.774256 2.172780 7.259589 1.113354 7.859927 2.828740 7.877880 4.191801 7.465685 5.912023 8.208723 4.754996 4.882090 5.735889 6.683442 2.396264 2.628368 8.122410 7.057011 0.000000 2.520343 5.375770 2.130814 6.447991 4.909543 7.692505 3.949730 4.810980 2.158615 6.246997 1.112585 7.040564 2.613444 7.361236 4.020405 7.052977 6.214680 7.668560 4.492226 4.291446 4.472222 5.750358 2.617616 3.065553 7.066362 5.837222 1.807234 0.000000 6.177624 3.369034 7.219119 2.121789 8.308425 4.538889 5.774256 4.588504 7.259778 2.172775 7.859738 1.113352 7.877796 2.828965 7.465737 4.191944 8.209077 5.912062 5.736030 6.683485 4.754822 4.882224 8.122608 7.057755 2.396248 2.628345 8.904296 7.996090 0.000000 5.375949 2.520384 6.448533 2.130825 7.693086 4.909419 4.811157 3.949741 6.247748 2.158617 7.041061 1.112584 7.361725 2.613299 7.053452 4.020346 7.669073 6.214626 4.472521 5.750500 4.492192 4.291367 7.067165 5.838472 2.617577 3.065563 7.996848 7.393453 1.807231 0.000000 4.103021 6.089504 2.116207 6.005346 3.364664 6.297982 5.528045 5.981726 3.963895 6.575533 2.670243 7.007030 1.113618 6.695611 2.166598 5.973524 4.565388 5.917355 5.949491 6.178441 5.505473 7.051969 4.756740 4.456908 7.556109 5.972249 3.213765 2.362079 7.840102 7.529849 0.000000 4.891337 7.067574 2.137298 6.987828 2.517956 7.047502 6.276925 7.036674 4.197151 7.765103 2.759004 8.043373 1.112255 7.412288 2.164550 6.534234 3.955376 6.520286 6.458561 6.881363 6.779516 8.106165 4.867885 4.434467 8.788438 7.340939 2.699961 2.978303 8.963413 8.374450 1.807600 0.000000 6.089046 4.102520 6.005402 2.116200 6.298295 3.364665 5.981076 5.527559 6.575563 3.963695 7.007007 2.670256 6.695700 1.113617 5.973680 2.166593 5.917701 4.565389 5.504631 7.051275 5.949265 6.177870 7.556184 5.972628 4.756598 4.456786 7.840350 7.529452 3.214085 2.361961 7.101314 7.627514 0.000000 7.067295 4.891170 6.987773 2.137298 7.047686 2.517957 7.036383 6.276869 7.765167 4.197230 8.043241 2.759014 7.412242 1.112254 6.534262 2.164542 6.520534 3.955370 6.779029 8.105896 6.458735 6.881336 8.788529 7.341354 4.868004 4.434726 8.963469 8.373927 2.700247 2.978003 7.627373 8.413635 1.807599 0.000000 5.834549 6.991054 3.356473 5.841065 2.118182 4.970884 7.095009 7.341611 5.699555 7.216467 4.556911 7.159921 2.174306 6.069914 1.114141 4.907752 2.749249 4.154761 7.283886 7.949957 6.963346 8.449579 6.650263 5.807851 8.291749 6.649738 4.994090 4.608045 7.863229 7.683181 2.377140 2.659168 6.585657 6.876022 0.000000 4.658249 5.403613 2.477637 4.289044 2.134010 4.012760 5.729377 5.939714 4.626236 5.719264 3.878897 5.573958 2.150505 4.518303 1.111806 3.526426 2.644552 3.682535 5.770558 6.692609 5.750185 7.043231 5.693018 4.527870 6.825317 5.336241 4.537767 4.188160 6.375597 5.983122 2.635626 3.053632 4.910563 5.449168 1.809215 0.000000 6.990630 5.834222 5.840972 3.356483 4.971085 2.118180 7.340988 7.094746 7.216317 5.699467 7.159780 4.556926 6.069884 2.174299 4.907780 1.114143 4.155037 2.749243 6.962360 8.448926 7.284013 7.949636 8.291632 6.649754 6.650214 5.807853 7.863282 7.682810 4.994299 4.607959 6.585559 6.876063 2.377133 2.659142 5.317985 3.997715 0.000000 5.403272 4.658108 4.288887 2.477680 4.012935 2.134013 5.939273 5.729314 5.719112 4.626183 5.573737 3.878945 4.518241 2.150516 3.526473 1.111806 3.682799 2.644570 5.749404 7.042797 5.770853 6.692537 6.825179 5.336270 5.692981 4.527812 6.375508 5.982674 4.537864 4.188251 4.910452 5.449155 2.635622 3.053639 3.997765 2.469666 1.809212 0.000000 7.658118 8.396787 4.927231 6.980099 2.059927 5.659974 8.623963 9.108137 7.078716 8.836342 6.261806 8.299758 4.484991 6.470666 3.347620 5.138013 1.101429 4.853673 8.321877 9.539700 9.153872 10.171614 7.978743 6.605858 9.941874 8.687700 6.339142 6.902707 9.056443 8.388708 5.402255 4.486946 6.529574 7.254799 3.708950 3.656187 4.734582 4.546242 0.000000 7.561842 8.167754 4.929453 6.420177 2.138788 4.666655 8.617534 8.867322 7.265344 8.356566 6.328829 7.846466 4.149154 6.035730 2.714076 4.575138 1.113152 3.571662 8.507609 9.576877 8.719988 9.955971 8.253246 7.000535 9.461253 8.015088 6.613599 6.714625 8.480085 8.164356 4.773846 4.371798 6.401163 6.713766 2.571375 2.991381 4.441894 4.009796 1.805371 0.000000 6.622460 6.884745 4.283061 5.209447 2.132471 3.956978 7.471920 7.731948 6.341085 7.179145 5.732672 6.557959 4.057884 4.692059 2.724097 3.348944 1.111748 3.381672 7.192668 8.480012 7.776885 8.778401 7.365607 5.868052 8.277953 7.043693 6.117772 6.319608 7.273646 6.701747 4.848150 4.504709 4.845936 5.484884 3.196400 2.468072 3.070896 2.753252 1.805745 1.805893 0.000000 8.396694 7.658288 6.979740 4.927257 5.659790 2.059925 9.108094 8.624401 8.836176 7.078944 8.299356 6.261828 6.470303 4.484993 5.137701 3.347625 4.853607 1.101430 9.153410 10.171668 8.322738 9.540256 9.941690 8.687657 7.978975 6.606257 9.055997 8.388139 6.339137 6.902608 6.529150 7.254472 5.402254 4.486938 4.734216 4.545951 3.708944 3.656204 5.706794 4.255534 4.380318 0.000000 8.167517 7.561799 6.419908 4.929486 4.666583 2.138791 8.866986 8.617667 8.356347 7.265430 7.846174 6.328859 6.035503 4.149155 4.574938 2.714087 3.571676 1.113153 8.719208 9.955661 8.508197 9.577033 9.461036 8.014931 8.253348 7.000743 8.479828 8.163952 6.613692 6.714557 6.400898 6.713597 4.773842 4.371777 4.441682 4.009551 2.571371 2.991403 4.255631 3.163570 2.958260 1.805370 0.000000 6.884644 6.622629 5.209089 4.283131 3.956803 2.132472 7.731853 7.472303 7.178947 6.341253 6.557574 5.732745 4.691725 4.057911 3.348653 2.724113 3.381624 1.111747 7.776368 8.778373 7.193480 8.480469 8.277736 7.043570 7.365769 5.868287 7.273212 6.701250 6.117792 6.319671 4.845577 5.484591 4.848168 4.504727 3.070603 2.752955 3.196400 2.468103 4.380312 2.958238 2.959584 1.805743 1.805891 0.000000 C12H26O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s2;s3s9;s4s10;s3;s4;s5s13;s6s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2966152 0.2589514 0.1467599 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= 12880 NPrTT= 64002 LenC2= 11189 LenP2D= 33911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.43D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -922.672704272264 -922.723139617636 -0.050435345372 -922.912035802474 -0.188896184838 -922.928107446819 -0.016071644344 -922.934468303131 -0.006360856312 -922.934480163207 -0.000011860076 -922.934483689204 -0.000003525996 -922.934505496874 -0.000021807670 -922.934505761427 -0.000000264553 -922.934505750245 0.000000011182 -922.934505781287 -0.000000031042 -922.934505782700 -0.000000001413 -922.934505782747 -0.000000000047 -922.934505783 13 9.186287389301e+02 -5.007664592906e+03 1.743147684513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 939524096 MDV= 574070905 LenX= 574070905 LenY= 574016640 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607224. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 1.29D+02 1.87D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.92D+01 4.74D-01. 132 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 9.93D-02 2.90D-02. 132 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 2.18D-05 3.42D-04. 57 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.05D-09 2.56D-06. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 5.54D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 588 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.210 -0.003 161.039 0.000 -0.250 128.926 235.338 -0.001 227.976 0.000 -1.892 215.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3034.500S Fri Jun 9 00:24:07 2017 -18.75385 -18.75385 -18.74904 -18.74904 -18.74741 -18.74741 -9.93614 -9.93613 -9.93597 -9.93587 -9.93565 -9.93565 -9.93555 -9.93554 -9.93510 -9.93510 -9.93085 -9.93084 -0.93225 -0.92970 -0.92554 -0.92003 -0.91362 -0.90886 -0.70970 -0.69749 -0.67889 -0.65627 -0.63206 -0.59884 -0.59853 -0.54810 -0.53987 -0.53297 -0.53012 -0.52892 -0.45054 -0.44951 -0.44400 -0.44363 -0.43491 -0.43386 -0.41428 -0.40690 -0.40196 -0.39611 -0.39485 -0.39172 -0.37873 -0.37303 -0.37141 -0.36426 -0.35580 -0.34009 -0.33697 -0.33629 -0.33407 -0.32549 -0.32497 -0.31670 -0.30577 -0.26276 -0.26261 -0.25582 -0.25479 -0.25347 -0.25184 -0.20252 -0.19965 -0.19655 -0.19244 -0.18518 -0.18439 0.04871 0.05588 0.06149 0.06744 0.06808 0.07697 0.07764 0.09241 0.09538 0.09656 0.09680 0.10189 0.11473 0.11495 0.12364 0.13161 0.13281 0.14016 0.14834 0.15233 0.15927 0.16252 0.16259 0.16721 0.16899 0.16974 0.17686 0.18325 0.18952 0.19195 0.19528 0.19917 0.20042 0.20590 0.20798 0.21185 0.21422 0.21888 0.22085 0.22214 0.23197 0.23814 0.24030 0.24763 0.25756 0.26364 0.28334 0.30041 0.30634 0.31548 0.31696 0.32274 0.32538 0.32949 0.33517 0.33730 0.34427 0.34956 0.35351 0.35473 0.36209 0.36304 0.36534 0.37792 0.37949 0.38726 0.39656 0.39898 0.42310 0.42901 0.45029 0.45038 0.47300 0.50698 0.50757 0.50882 0.51626 0.53382 0.57786 0.66336 0.70789 0.73650 0.75129 0.75768 0.76443 0.80973 0.82525 0.82844 0.84951 0.85413 0.86407 0.88259 0.88387 0.89394 0.90682 0.91037 0.92193 0.92534 0.93194 0.94180 0.94453 0.95307 0.96274 0.96684 0.97311 0.98613 0.98917 0.99415 1.02310 1.02350 1.02752 1.04738 1.05145 1.05550 1.05858 1.06947 1.09135 1.10099 1.11427 1.12232 1.12451 1.13902 1.15967 1.16075 1.17758 1.18088 1.19429 1.20058 1.27010 1.27376 1.32049 1.33809 1.36921 1.38893 1.40292 1.72345 1.73561 1.75668 1.76692 1.79407 1.80269 22.46422 22.48339 22.49341 22.52122 22.52262 22.53401 22.55212 22.57776 22.58905 22.61785 22.63215 22.65240 41.52729 41.52746 41.53051 41.54592 41.55037 41.55257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271488 -0.271492 -0.262536 -0.262541 -0.267891 -0.267892 -0.245832 -0.245855 -0.246268 -0.246269 -0.249059 -0.249063 -0.239131 -0.239134 -0.266355 -0.266355 -0.503434 -0.503438 0.206619 0.177730 0.206607 0.177749 0.168379 0.214121 0.168371 0.214131 0.182959 0.193888 0.182973 0.193878 0.179845 0.202701 0.179851 0.202696 0.177651 0.215109 0.177649 0.215112 0.231588 0.191867 0.209551 0.231588 0.191865 0.209556 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 -0.271488 -0.271492 -0.262536 -0.262541 -0.267891 -0.267892 0.138517 0.138501 0.136232 0.136233 0.127788 0.127788 0.143415 0.143413 0.126405 0.126406 0.129573 0.129570 0.00000 3.93417298e-01 -2.21462797e-04 3.16381133e-05 1.80210314e+02 -2.53910042e-03 1.61039049e+02 -1.16071939e-05 -2.49919990e-01 1.28926488e+02 0.0003 0.0007 0.0007 3.1673 6.7202 7.3671 22.5060 23.0361 36.3365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4447 23.0233 36.2383 36.9143 41.7359 47.5122 55.4662 65.7758 71.8078 74.2298 100.7482 108.7332 135.1793 148.7009 160.5378 183.0030 194.8910 199.7940 213.9349 235.9180 236.3389 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