Gaussian 09 GINC-KIMIK2125 CBGUSER 000086623 EM64L-G09RevD.01 17-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 176.12719999999996 0 1 AuxInfo=1/0/N:12,10,9,7,5,3,4,6,11,13,8,14,2,1/CRV:9.3,10.3,12.3,13.1/rA:34OO1CCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s8;s10;s11;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2216.inp" -scrdir="/scratch/" chk=000086623.chk nprocshared=8 mem=31GB #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 000086623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 8 14 14 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 11 25 10 26 27 12 28 29 13 30 31 32 33 14 34 1.4345 1.3654 1.2187 1.5295 1.5296 1.0968 1.0969 1.5283 1.0969 1.0965 1.5305 1.0967 1.0969 1.5203 1.0972 1.0982 1.5304 1.0965 1.0967 1.4787 1.0957 1.5302 1.0971 1.0972 1.5207 1.0966 1.0965 1.3287 1.0805 1.0946 1.0943 1.0945 1.4635 1.0758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 1 1 1 6 6 11 7 7 7 10 10 26 9 9 9 12 12 28 8 8 13 10 10 10 31 31 32 11 11 14 1 1 2 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 11 25 11 25 25 10 26 27 26 27 27 12 28 29 28 29 29 13 30 30 31 32 33 32 33 33 14 34 34 2 13 13 109.45 111.3442 109.4753 109.6833 109.6571 109.4365 107.1501 111.3157 109.6053 109.072 109.6118 110.0301 107.1098 111.3203 109.6644 109.4732 109.6102 109.5182 107.1612 111.5149 109.5465 108.4913 109.9406 109.9688 107.2729 111.2183 109.7501 109.6247 109.5633 109.4063 107.1895 109.3323 103.4955 108.54 113.1938 111.2269 110.681 113.3686 109.2976 109.2095 109.0903 108.915 106.7464 113.5444 109.326 109.3072 108.7433 108.8737 106.8271 111.4425 124.3308 124.225 110.8639 110.3541 110.8866 108.1714 108.2926 108.175 106.5442 128.0266 125.4292 125.8244 109.0662 125.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 6 6 25 25 7 7 7 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 8 8 30 30 11 11 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 8 8 8 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 6 11 25 2 13 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 1 11 25 1 11 25 1 11 25 10 26 27 10 26 27 10 26 27 13 30 13 30 13 30 12 28 29 12 28 29 12 28 29 31 32 33 31 32 33 31 32 33 14 34 14 34 1 2 1 2 -120.5685 0.3238 117.9409 179.6912 -0.4279 -178.6307 59.9398 -57.0349 59.9518 -61.4777 -178.4524 -57.3504 -178.7799 64.2454 -178.6417 59.8877 -57.4157 -57.3303 -178.8009 63.8958 59.934 -61.5365 -178.8399 178.6218 -59.4426 57.3631 -59.9524 61.9831 178.7889 57.5852 179.5208 -63.6735 178.6602 -59.9375 57.5394 -59.8377 61.5646 179.0416 57.4605 178.8627 -63.6603 -63.6751 -178.4706 56.1767 174.6173 59.8218 -65.5309 56.72 -58.0755 176.5718 -178.7133 59.3632 -57.0786 59.7754 -62.1481 -178.59 -57.4646 -179.3882 64.17 -0.097 179.444 118.1461 -62.3129 -116.2082 63.3329 178.8887 57.2708 -59.3393 -59.0722 179.3099 62.6998 57.0894 -64.5285 178.8614 60.1278 179.9538 -60.201 -177.9299 -58.1038 61.7414 -61.8853 57.9407 177.7859 -0.1493 179.8264 -179.6909 0.2848 0.3592 -179.7589 -179.6173 0.2646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38580 LenC2= 6487 LenP2D= 21017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.23D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00362 0.00364 0.00366 0.00368 0.00375 0.00391 0.00491 0.00496 0.01278 0.01632 0.01883 0.02315 0.03458 0.03459 0.03461 0.03502 0.03541 0.03553 0.03608 0.04586 0.04807 0.04812 0.04816 0.04830 0.04852 0.04869 0.04926 0.05205 0.05536 0.05612 0.06214 0.08258 0.08344 0.08401 0.08438 0.08453 0.08460 0.08460 0.08767 0.12205 0.12235 0.12258 0.12269 0.12291 0.12296 0.12297 0.14684 0.15981 0.15995 0.16000 0.16021 0.16033 0.19551 0.21195 0.21776 0.21906 0.21907 0.21911 0.21942 0.22180 0.22596 0.25846 0.27713 0.29349 0.29386 0.29423 0.29465 0.29576 0.29822 0.30352 0.31348 0.32611 0.33817 0.33917 0.33998 0.34008 0.34028 0.34029 0.34033 0.34040 0.34047 0.34057 0.34065 0.34067 0.34079 0.34158 0.34214 0.34289 0.34310 0.34340 0.35994 0.36474 0.37634 0.42336 0.60233 0.91688 RFO step: Lambda=-1.05722424D-06. 1 2 0.00109422 0.00000073 0.00000264 0.00000260 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 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 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 2.82408 2.71037 2.34852 2.91825 2.92011 2.09897 2.09745 2.91762 2.09821 2.09117 2.91969 2.09730 2.09808 2.91447 2.09722 2.09193 2.92016 2.09815 2.09858 2.86374 2.09602 2.92112 2.09800 2.09820 2.91771 2.09642 2.09621 2.56751 2.06471 2.09096 2.08926 2.09101 2.81813 2.05914 1.90046 1.97144 1.91312 1.90798 1.90656 1.90585 1.85527 1.96484 1.90870 1.91764 1.90922 1.90020 1.86028 1.97785 1.90587 1.90764 1.90762 1.90704 1.85372 1.96802 1.91794 1.92457 1.88601 1.89417 1.87011 1.97750 1.90739 1.90811 1.90649 1.90643 1.85385 1.91511 1.81662 1.85347 2.00686 1.91782 1.94521 1.97797 1.90794 1.90851 1.90602 1.90575 1.85352 1.97172 1.90496 1.90490 1.91212 1.91214 1.85428 1.92352 2.13487 2.22475 1.93648 1.94750 1.93670 1.88130 1.87756 1.88151 1.91316 2.24622 2.12380 2.13367 1.87096 2.27856 -2.14625 0.01001 2.06503 3.13500 -0.00648 3.13348 1.00738 -1.02877 1.00314 -1.12297 3.12407 -1.02398 3.13310 1.09695 3.13797 1.00714 -1.01385 -1.01119 3.14117 1.12017 1.01104 -1.11979 -3.14078 3.11864 -1.05938 0.99831 -1.03874 1.06643 3.12413 0.98781 3.09298 -1.13251 -3.13996 -1.00973 1.01253 -1.01011 1.12012 -3.14080 1.01153 -3.14142 -1.11916 -1.10627 3.13676 0.92547 3.05358 1.01342 -1.19787 1.03120 -1.00896 3.06294 3.14088 1.01052 -1.01187 1.01015 -1.12022 3.14058 -1.01067 -3.14103 1.11976 -0.01031 -3.14153 2.08507 -1.04614 -2.00090 1.15107 3.14051 1.00872 -1.01092 -1.01124 3.14016 1.12052 1.00854 -1.12324 3.14030 1.04373 -3.14123 -1.04259 -3.11170 -1.01347 1.08517 -1.08396 1.01426 3.11290 0.00670 -3.12902 3.13725 0.00152 -0.00017 3.14155 3.13604 -0.00542 -0.00021 0.00043 -0.00035 0.00009 0.00007 0.00000 -0.00001 0.00010 0.00001 0.00001 0.00008 -0.00002 -0.00001 -0.00003 -0.00004 0.00004 0.00005 -0.00003 -0.00001 -0.00012 0.00004 0.00002 0.00001 0.00001 0.00004 0.00002 0.00001 0.00028 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00005 -0.00002 0.00005 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00006 0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00011 -0.00014 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00010 0.00011 0.00004 -0.00014 0.00010 -0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00018 0.00027 -0.00036 -0.00001 -0.00005 -0.00013 -0.00015 0.00004 -0.00013 -0.00011 -0.00006 -0.00014 -0.00014 -0.00023 -0.00016 -0.00008 -0.00008 -0.00016 -0.00015 -0.00057 -0.00014 -0.00008 -0.00013 -0.00013 -0.00012 -0.00013 -0.00013 -0.00012 -0.00002 -0.00012 -0.00013 -0.00012 -0.00034 -0.00018 -0.00017 0.00002 -0.00006 -0.00002 -0.00002 -0.00003 0.00011 0.00015 -0.00010 -0.00019 0.00006 0.00004 0.00004 -0.00002 0.00000 -0.00006 0.00000 -0.00005 0.00013 0.00001 -0.00013 -0.00029 0.00047 0.00002 -0.00006 -0.00011 0.00005 -0.00003 0.00000 -0.00004 0.00015 -0.00004 0.00012 0.00023 -0.00010 0.00013 -0.00032 0.00017 -0.00001 -0.00006 -0.00007 -0.00011 0.00007 0.00014 -0.00004 -0.00001 -0.00009 -0.00006 0.00005 0.00009 0.00025 -0.00034 0.00007 -0.00012 0.00005 -0.00003 0.00006 -0.00003 0.00000 -0.00026 0.00026 0.00025 -0.00003 -0.00016 -0.00036 -0.00043 -0.00063 -0.00018 0.00053 -0.00037 -0.00048 -0.00035 -0.00032 -0.00043 -0.00030 -0.00041 -0.00052 -0.00039 0.00018 0.00018 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0.00005 -0.00008 0.00007 -0.00077 0.00070 0.00005 -0.00044 0.00038 -0.00099 -0.00068 -0.00108 0.00001 0.00079 -0.00040 -0.00049 -0.00057 -0.00027 -0.00036 -0.00043 -0.00062 -0.00071 -0.00078 0.00005 0.00028 -0.00012 0.00002 0.00025 -0.00016 0.00032 0.00055 0.00014 -0.00077 0.00003 -0.00044 -0.00083 -0.00003 -0.00050 -0.00054 0.00026 -0.00021 -0.00021 -0.00047 -0.00006 -0.00045 -0.00071 -0.00030 -0.00010 -0.00036 0.00005 -0.00068 -0.00100 -0.00034 -0.00080 -0.00112 -0.00046 -0.00125 -0.00157 -0.00091 0.00106 0.00117 0.00109 0.00134 0.00145 0.00137 0.00089 0.00100 0.00092 0.00031 0.00015 0.00037 0.00021 0.00001 -0.00015 0.00004 0.00006 -0.00004 -0.00005 -0.00003 -0.00013 0.00002 0.00004 -0.00006 0.00062 0.00049 0.00030 0.00068 0.00054 0.00035 0.00058 0.00045 0.00026 0.00017 -0.00044 0.00035 -0.00026 -0.00060 0.00026 -0.00005 0.00081 2.82346 2.71165 2.34797 2.91852 2.92030 2.09895 2.09739 2.91794 2.09821 2.09118 2.91991 2.09722 2.09802 2.91423 2.09705 2.09204 2.92030 2.09804 2.09851 2.86307 2.09612 2.92117 2.09798 2.09822 2.91778 2.09644 2.09622 2.56791 2.06477 2.09094 2.08930 2.09100 2.81793 2.05910 1.90049 1.97129 1.91322 1.90786 1.90648 1.90582 1.85557 1.96490 1.90855 1.91747 1.90934 1.90013 1.86050 1.97776 1.90577 1.90766 1.90754 1.90694 1.85410 1.96812 1.91755 1.92409 1.88680 1.89413 1.87016 1.97717 1.90735 1.90813 1.90648 1.90647 1.85421 1.91493 1.81686 1.85384 2.00708 1.91780 1.94461 1.97812 1.90787 1.90846 1.90590 1.90572 1.85364 1.97188 1.90498 1.90494 1.91201 1.91197 1.85434 1.92362 2.13570 2.22382 1.93672 1.94720 1.93686 1.88123 1.87760 1.88143 1.91323 2.24544 2.12450 2.13372 1.87052 2.27894 -2.14724 0.00933 2.06395 3.13502 -0.00569 3.13308 1.00688 -1.02934 1.00287 -1.12333 3.12363 -1.02460 3.13239 1.09617 3.13802 1.00743 -1.01397 -1.01117 3.14141 1.12001 1.01136 -1.11923 -3.14063 3.11787 -1.05934 0.99787 -1.03957 1.06641 3.12362 0.98727 3.09325 -1.13272 -3.14017 -1.01020 1.01248 -1.01056 1.11941 -3.14110 1.01143 3.14140 -1.11911 -1.10694 3.13576 0.92513 3.05278 1.01230 -1.19833 1.02995 -1.01053 3.06203 -3.14124 1.01169 -1.01078 1.01149 -1.11877 -3.14124 -1.00978 -3.14003 1.12068 -0.01001 -3.14138 2.08544 -1.04593 -2.00089 1.15092 3.14054 1.00878 -1.01096 -1.01129 3.14013 1.12039 1.00856 -1.12320 3.14024 1.04435 -3.14074 -1.04229 -3.11102 -1.01293 1.08553 -1.08338 1.01471 3.11316 0.00687 -3.12946 3.13760 0.00127 -0.00077 -3.14137 3.13600 -0.00461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000426 0.000057 0.004542 0.001094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.085314e-06 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 8 14 14 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 11 25 10 26 27 12 28 29 13 30 31 32 33 14 34 1.4944 1.4343 1.2428 1.5443 1.5453 1.1107 1.1099 1.5439 1.1103 1.1066 1.545 1.1098 1.1103 1.5423 1.1098 1.107 1.5453 1.1103 1.1105 1.5154 1.1092 1.5458 1.1102 1.1103 1.544 1.1094 1.1093 1.3587 1.0926 1.1065 1.1056 1.1065 1.4913 1.0896 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 8 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 1 1 1 6 6 11 7 7 7 10 10 26 9 9 9 12 12 28 8 8 13 10 10 10 31 31 32 11 11 14 1 1 2 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 11 25 11 25 25 10 26 27 26 27 27 12 28 29 28 29 29 13 30 30 31 32 33 32 33 33 14 34 34 2 13 13 108.8883 112.955 109.6138 109.3192 109.238 109.1969 106.2991 112.5769 109.3607 109.8729 109.3902 108.8736 106.5862 113.3224 109.1981 109.2995 109.2987 109.2653 106.2105 112.759 109.8897 110.2697 108.0605 108.5282 107.1495 113.3023 109.2852 109.3269 109.2336 109.2304 106.2178 109.7279 104.0847 106.196 114.9844 109.8832 111.4524 113.3295 109.3171 109.3497 109.2068 109.1913 106.1987 112.9711 109.1464 109.1425 109.5565 109.5578 106.2426 110.2094 122.319 127.4685 110.9521 111.5833 110.9648 107.7906 107.576 107.8025 109.6159 128.6987 121.6846 122.2501 107.1981 130.5518 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 14 14 14 8 8 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 6 6 25 25 7 7 7 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 8 8 30 30 11 11 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 8 8 8 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 6 11 25 2 13 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 1 11 25 1 11 25 1 11 25 10 26 27 10 26 27 10 26 27 13 30 13 30 13 30 12 28 29 12 28 29 12 28 29 31 32 33 31 32 33 31 32 33 14 34 14 34 1 2 1 -122.9713 0.5735 118.3174 179.6226 -0.371 179.5352 57.7184 -58.9444 57.4754 -64.3414 178.9958 -58.6696 179.5135 62.8508 179.7924 57.705 -58.0893 -57.9371 179.9755 64.1812 57.9284 -64.159 -179.9533 178.6847 -60.698 57.1991 -59.5152 61.1021 178.9992 56.5976 177.2149 -64.888 -179.9064 -57.853 58.014 -57.8751 64.1783 -179.9547 57.9562 180.0096 -64.1234 -63.3844 179.7229 53.0256 174.9571 58.0644 -68.6329 59.0835 -57.8092 175.4935 -180.0406 57.8985 -57.9761 57.8772 -64.1837 -180.0583 -57.9072 -179.968 64.1573 -0.5909 -179.9964 119.4658 -59.9397 -114.6429 65.9516 179.9378 57.7957 -57.9213 -57.9399 179.918 64.201 57.785 -64.3571 179.9259 59.8011 -179.9793 -59.736 -178.287 -58.0674 62.1759 -62.1066 58.113 178.3563 0.3841 -179.2797 179.7511 0.0873 -0.0096 -180.0025 179.682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:12,10,9,7,5,3,4,6,11,13,8,14,2,1/CRV:9.3,10.3,12.3,13.1/rA:34OO1CCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s8;s10;s11;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301643 0.000000 4.329233 6.330188 0.000000 2.945921 5.109809 1.529535 0.000000 5.282719 7.252074 1.529622 2.526324 0.000000 2.411027 4.446477 2.524835 1.528339 3.884847 0.000000 6.666795 8.552835 2.526781 3.886903 1.530522 5.051616 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13232 0.85931 0.95151 0.87559 1.13533 1.08047 1.23945 0.28957 0.23176 0.39951 1.13248 0.85919 0.97670 0.83323 1.19822 1.13660 1.06221 0.38987 0.24662 0.37032 1.17426 0.81419 0.72461 0.60577 0.87012 0.90783 0.89718 0.05399 0.18427 0.17002 1.17424 0.81419 0.72396 0.61136 0.86195 0.92529 0.89413 0.03818 0.19303 0.14629 1.17426 0.81419 0.72514 0.60431 0.86879 0.90904 0.89655 0.05192 0.18851 0.16274 1.17426 0.81415 0.72830 0.60868 0.85548 0.92194 0.90521 0.03551 0.21946 0.15979 1.17426 0.81420 0.72541 0.60212 0.86949 0.90778 0.89678 0.05034 0.18399 0.16589 1.17433 0.81399 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17.6556 -2.7133 -2.1999 94.1861 6.9470 29.0017 -1.5010 -2.4304 7.0097 -9117.9433 -528.7639 -221.7550 327.0369 -0.3805 58.2894 0.5465 -8.2618 -14.4436 -1704.2373 -1508.6129 -129.1261 16.7739 -13.6959 -17.7850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,10,9,7,5,3,4,6,11,13,8,14,2,1/CRV:9.3,10.3,12.3,13.1/rA:34OO1CCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s8;s10;s11;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346049 0.000000 4.434100 6.501249 0.000000 3.033499 5.253609 1.544271 0.000000 5.422707 7.459500 1.545253 2.575640 0.000000 2.483534 4.582269 2.568903 1.543938 3.952180 0.000000 6.821741 8.773757 2.581733 3.960206 1.545032 5.150632 0.000000 1.494438 3.569168 3.947463 2.569957 5.145537 1.542269 6.492310 0.000000 7.933195 9.848978 3.964573 5.157086 2.581458 6.497135 1.545280 7.726952 0.000000 9.313681 11.181020 5.164225 6.505460 3.965084 7.733125 2.582493 9.058740 1.545789 0.000000 2.373211 3.541020 5.147134 3.943527 6.485968 2.578652 7.728742 1.515427 9.053726 10.311163 0.000000 10.472421 12.310558 6.505317 7.733156 5.157541 9.058114 3.960773 10.303011 2.576089 1.543985 11.622700 0.000000 2.354977 2.485623 5.983995 4.751132 7.267114 3.504712 8.530137 2.359033 9.819463 11.093138 1.358667 12.378911 0.000000 1.434266 1.242783 5.655747 4.353284 6.740587 3.498650 8.071937 2.382902 9.233397 10.566751 2.330311 11.759015 1.491292 0.000000 5.038426 7.168057 1.110729 2.184044 2.180042 2.796891 2.810365 4.243527 4.252816 5.282794 5.275907 6.685856 6.283821 6.203777 0.000000 4.552363 6.355489 1.109924 2.179634 2.178910 2.801381 2.809331 4.230768 4.250794 5.280744 5.271429 6.683796 5.953449 5.604137 1.776974 0.000000 3.425500 5.749859 2.180470 1.110325 2.802702 2.180561 4.247335 2.811468 5.273250 6.683528 4.230006 7.809781 5.154180 4.809733 2.542644 3.095990 0.000000 2.650862 4.688601 2.184298 1.106600 2.818850 2.171096 4.258848 2.778868 5.288756 6.696039 4.206746 7.825055 4.728624 3.994244 3.100699 2.533504 1.777318 0.000000 5.222181 7.079500 2.178867 2.800106 1.109845 4.240892 2.179977 5.257269 2.810065 4.252741 6.656563 5.274890 7.260690 6.521085 3.094787 2.532971 3.120238 2.587783 0.000000 5.652022 7.818022 2.180488 2.804886 1.110257 4.239919 2.179851 5.269354 2.810337 4.253168 6.662226 5.274911 7.535752 7.044310 2.535881 3.094991 2.573549 3.145571 1.775503 0.000000 3.430018 5.475639 2.826288 2.186612 4.259546 1.109799 5.297519 2.161370 6.699824 7.841489 2.801701 9.213214 3.977376 4.313625 2.597902 3.167272 2.524745 3.092641 4.792629 4.439488 0.000000 2.704831 4.389205 2.803459 2.189389 4.251315 1.107001 5.275924 2.165434 6.686523 7.819783 2.806081 9.197845 3.448974 3.425666 3.115097 2.579073 3.101961 2.544597 4.451804 4.784137 1.783710 0.000000 6.899182 8.666322 2.810222 4.248490 2.180138 5.269903 1.110296 6.667967 2.179685 2.810296 7.811365 4.249604 8.508171 8.035683 3.133380 2.580632 4.782449 4.448558 2.535919 3.095651 5.486144 5.159559 0.000000 7.230678 9.280151 2.812227 4.252267 2.180845 5.269816 1.110521 6.678135 2.179811 2.810570 7.816861 4.249145 8.744805 8.466543 2.583497 3.135030 4.445546 4.795188 3.096171 2.535998 5.181123 5.449707 1.776160 0.000000 2.094819 4.195691 4.226811 2.768174 5.236101 2.184588 6.656719 1.109165 7.779937 9.170894 2.180880 10.336494 3.082723 3.080865 4.455734 4.757165 2.551820 3.040810 5.386661 5.124191 2.554013 3.087259 7.005192 6.805948 0.000000 7.798315 9.565117 4.252587 5.273653 2.810748 6.677559 2.180706 7.802685 1.110211 2.179722 9.177591 2.802839 9.815548 9.075185 4.787420 4.443407 5.449568 5.170111 2.582348 3.134173 7.051644 6.816554 2.535871 3.095963 7.882964 0.000000 8.093667 10.125109 4.254553 5.277378 2.811911 6.678178 2.181210 7.812074 1.110322 2.179602 9.182973 2.801420 10.022002 9.459391 4.447710 4.787208 5.157203 5.471793 3.134720 2.583686 6.817777 7.039332 3.096188 2.536304 7.707193 1.775711 0.000000 9.613789 11.579088 5.279878 6.683968 4.250265 7.809601 2.808057 9.189451 2.178321 1.109379 10.373938 2.182047 11.255501 10.867631 5.162496 5.457473 6.808187 7.046007 4.784468 4.443627 7.760051 7.934524 3.130410 2.579002 9.276587 3.093556 2.533913 0.000000 9.367715 11.094110 5.279715 6.682179 4.250383 7.810534 2.808933 9.182740 2.178184 1.109264 10.370645 2.181978 11.073602 10.536301 5.459362 5.160431 7.033015 6.815443 4.442943 4.785022 7.967791 7.739338 2.579802 3.132331 9.424110 2.532905 3.093375 1.774710 0.000000 3.420231 4.577515 5.503172 4.453124 6.905118 3.013560 8.054907 2.293626 9.430975 10.622197 1.092595 11.976116 2.201324 3.395883 5.410499 5.669301 4.650736 4.930721 7.230074 7.031433 2.814729 3.285411 8.168356 7.993698 2.723507 9.672331 9.526032 10.572505 10.706028 0.000000 10.411338 12.124165 6.721997 7.851348 5.315594 9.226722 4.283371 10.400017 2.842581 2.197729 11.758398 1.106489 12.414891 11.675049 7.072692 6.842566 7.970930 7.786360 5.198615 5.495003 9.508989 9.329309 4.472615 4.813563 10.455393 2.616272 3.163222 3.108181 2.547626 12.205033 0.000000 11.431910 13.249030 7.361001 8.664930 6.098161 9.928982 4.781181 11.229236 3.539976 2.205012 12.505358 1.105589 13.272513 12.692297 7.465083 7.463118 8.781481 8.795214 6.265077 6.265116 10.034103 10.014168 4.938685 4.938239 11.300224 3.819547 3.818278 2.530746 2.530997 12.820107 1.787230 0.000000 10.634145 12.571658 6.721854 7.852465 5.315085 9.225617 4.282612 10.405566 2.842279 2.197911 11.760981 1.106517 12.578030 11.976278 6.844578 7.070480 7.771546 7.989677 5.494578 5.198019 9.334304 9.492614 4.813254 4.471100 10.321311 3.164628 2.614343 2.548321 3.108240 12.087084 1.785534 1.787387 0.000000 3.386228 2.871654 6.979750 5.806255 8.300998 4.499889 9.520681 3.425715 10.839158 12.079291 2.210103 13.389137 1.089648 2.262367 7.237320 6.875448 6.228558 5.785878 8.296256 8.600414 4.874891 4.330761 9.443809 9.712841 4.102388 10.836356 11.072238 12.227740 12.016195 2.704647 13.425368 14.262597 13.615854 0.000000 2.3125222 0.1469950 0.1415533 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 7750 NPrTT= 38580 LenC2= 6416 LenP2D= 20756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.31D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.488507595138 -618.620225456541 -0.131717861403 -618.707381098377 -0.087155641836 -618.019977980072 0.687403118305 -618.816578141120 -0.796600161048 -618.865638840783 -0.049060699662 -618.878283867939 -0.012645027157 -618.878485136135 -0.000201268195 -618.878572531006 -0.000087394871 -618.878578593765 -0.000006062759 -618.878603342465 -0.000024748700 -618.878603309217 0.000000033248 -618.878603397739 -0.000000088522 -618.878603428979 -0.000000031239 -618.878603433502 -0.000000004523 -618.878603433577 -0.000000000075 -618.878603433601 -0.000000000024 -618.878603434 17 6.167620919079e+02 -3.122305344385e+03 1.046167110842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 4160749568 MDV= 4027941036 LenX= 4027941036 LenY= 4027908195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43878837e-01 2.05759345e+00 -4.58891849e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027200272 -0.026501078 -0.018067781 0.008903616 -0.048364616 0.003247579 0.002009842 -0.004562436 -0.008000599 -0.001932515 0.002119302 0.004888497 -0.000712133 0.006552440 0.008685337 -0.008263650 -0.002703583 -0.002303545 -0.002512514 -0.005731668 -0.007541468 -0.008443897 0.020524521 0.001626651 -0.003546380 0.002356987 0.003944094 0.002195704 0.000688073 0.000852629 0.005157988 0.039177442 -0.000118507 -0.002789549 -0.000956466 -0.000257152 0.007857749 -0.001319719 0.004019137 0.030631932 0.006728470 0.014403520 -0.001991681 0.008034864 0.001173131 0.000796361 -0.001849805 0.007522622 -0.001160690 0.002088192 -0.007840219 0.002823000 -0.005751714 -0.000829194 0.001214839 -0.007486919 -0.000764201 -0.000810310 0.001595147 -0.007633703 0.000580091 0.007183636 -0.000424792 0.004120380 -0.000948007 0.005328192 0.000781068 -0.001665027 0.007899037 -0.000849728 0.008031954 0.000953494 -0.003693332 0.001031373 -0.008197998 0.001202121 -0.008035692 -0.000978386 -0.000172741 0.001687384 -0.008106885 0.000271898 0.008286313 0.001495219 0.001364523 -0.001103534 0.008172785 -0.003714276 0.009821569 -0.001098200 -0.000468165 -0.007520369 -0.001063606 -0.007478631 0.000477806 0.002131239 -0.001606407 0.001345256 -0.007390070 0.007435760 -0.003230096 0.004273141 0.048364616 0.009554269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -618.893759865595 -618.893913252254 -0.000153386659 -618.893847010921 0.000066241334 -618.893924830739 -0.000077819818 -618.893928657292 -0.000003826554 -618.893935663969 -0.000007006677 -618.893935705134 -0.000000041165 -618.893935712253 -0.000000007119 -618.893935759133 -0.000000046880 -618.893935767703 -0.000000008570 -618.893935768833 -0.000000001130 -618.893935768854 -0.000000000021 -618.893935768847 0.000000000006 -618.893935769 13 6.156759164890e+02 -3.087582324167e+03 1.029546700502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 4160749568 MDV= 4027941036 LenX= 4027941036 LenY= 4027908195 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13249 0.85918 0.95922 0.90318 1.10565 1.05200 1.23122 0.31085 0.26300 0.41975 1.13255 0.85913 0.98150 0.84510 1.20819 1.10304 1.05928 0.40127 0.24265 0.37589 1.17431 0.81421 0.72322 0.62182 0.85933 0.90202 0.89116 0.05244 0.17785 0.17013 1.17429 0.81422 0.72301 0.62549 0.85231 0.91975 0.88802 0.03867 0.18965 0.14120 1.17431 0.81422 0.72360 0.61986 0.85891 0.90409 0.88914 0.05106 0.18681 0.16104 1.17431 0.81418 0.72733 0.62242 0.84471 0.91155 0.90211 0.03496 0.20048 0.16867 1.17431 0.81422 0.72383 0.61816 0.86039 0.90153 0.88948 0.05023 0.17796 0.16258 1.17446 0.81400 0.74783 0.58828 0.91189 0.68648 0.95108 0.02334 -0.00178 0.20788 1.17432 0.81424 0.72488 0.61214 0.85931 0.90185 0.88841 0.04239 0.17907 0.15688 1.17431 0.81428 0.72448 0.60708 0.85422 0.90327 0.89127 0.05282 0.17363 0.16114 1.17448 0.81404 0.76414 0.50478 0.86852 0.95676 0.75015 0.04162 0.14721 0.15522 1.17426 0.81436 0.72496 0.68433 0.88657 0.90657 0.90562 0.17378 0.21446 0.21113 1.17441 0.81417 0.76044 0.51611 0.92216 0.88432 0.80530 0.18880 0.02210 0.23557 1.17466 0.81402 0.80609 0.25599 0.77862 0.91217 0.74954 0.11394 0.07731 0.15043 0.51385 0.29726 0.51361 0.28568 0.51344 0.29888 0.51138 0.25027 0.51339 0.28704 0.51375 0.29394 0.51120 0.28529 0.51061 0.25904 0.51357 0.29502 0.51367 0.29808 0.50887 0.24923 0.51341 0.29649 0.51354 0.29892 0.51421 0.29181 0.51415 0.29031 0.51032 0.23075 0.51087 0.27846 0.51140 0.27319 0.51095 0.27959 0.50803 0.21937 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.236540 -0.208596 -0.386482 -0.366616 -0.383034 -0.400717 -0.372687 -0.103449 -0.353470 -0.356488 -0.176912 -0.696039 -0.323389 0.167239 0.188891 0.200708 0.187684 0.238350 0.199573 0.192308 0.203519 0.230348 0.191410 0.188247 0.241900 0.190106 0.187536 0.193984 0.195540 0.258936 0.210669 0.215411 0.209464 0.272600 0.00000 -5.96846252e-01 2.10628533e+00 -2.25483703e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5170 5.3536 -0.0573 5.5647 -93.9128 -91.6842 -86.1343 21.8859 0.2223 -0.7221 -3.3357 -1.1071 4.4429 21.8859 0.2223 -0.7221 60.0678 20.7353 -3.9018 -4.5049 97.7762 7.6373 26.1896 -1.2923 -3.1183 6.4546 -9440.6287 -554.3769 -223.9213 369.1799 13.1437 74.5272 3.1134 -15.8987 -12.8641 -1783.2457 -1579.4229 -134.5383 20.4887 -17.2265 -17.0830 0 -618.8939358 3.094E-9 1.328E-4 -2.4800323,-0.8231233,3.3031556,16.2716271,0.1653044,-0.536828 C01 [X(C12H20O2)] -0.5968463 2.1062853 -0.0225484 @ -0.000455487 0.000351814 -0.000131527 -0.000162979 0.000307808 -0.000034991 -0.000023611 0.000067926 0.000109158 -0.000002331 -0.000044265 -0.000078169 0.000012145 -0.000088011 -0.000143865 0.000203892 0.000124892 -0.000078708 -0.000024714 0.000086394 0.000133520 0.000150758 -0.000301155 0.000169367 -0.000005633 -0.000016740 -0.000029631 0.000015116 0.000010748 0.000006134 -0.000420873 0.000192895 -0.000248247 0.000020102 -0.000032093 -0.000030366 0.000147117 -0.000272586 0.000131174 0.000604832 -0.000457271 0.000156457 -0.000013916 0.000002069 -0.000021067 0.000009417 -0.000023239 -0.000018672 -0.000021763 0.000014159 -0.000002028 -0.000002117 -0.000012537 0.000024045 0.000000792 0.000014372 0.000039732 -0.000011051 0.000019869 0.000019080 -0.000062102 -0.000050919 0.000010632 -0.000020173 -0.000037356 0.000029685 0.000007245 -0.000023592 -0.000036280 0.000000594 -0.000010728 -0.000018937 0.000019625 0.000056838 -0.000029472 -0.000002259 -0.000008312 0.000023251 0.000002488 0.000007971 -0.000011061 -0.000009997 0.000014909 -0.000000706 -0.000008686 -0.000014669 0.000012601 0.000111866 0.000015256 0.000041751 -0.000021335 -0.000006739 0.000005078 -0.000012743 0.000012896 0.000021197 -0.000015300 -0.000005150 -0.000001710 -0.000008915 0.000104547 -0.000017424 176.12719999999996 AuxInfo=1/0/N:12,10,9,7,5,3,4,6,11,13,8,14,2,1/CRV:9.3,10.3,12.3,13.1/rA:34OO1CCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s8;s10;s11;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000086623 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:12,10,9,7,5,3,4,6,11,13,8,14,2,1/CRV:9.3,10.3,12.3,13.1/rA:34OO1CCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s8;s10;s11;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3573.inp" -scrdir="/scratch/" chk=000086623-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000617 0.000134 0.022504 0.006008 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.218494e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.4657691490 180 416 180 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,10,9,7,5,3,4,6,11,13,8,14,2,1/CRV:9.3,10.3,12.3,13.1/rA:34OO1CCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s8;s10;s11;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346050 0.000000 4.434100 6.501250 0.000000 3.033499 5.253609 1.544271 0.000000 5.422707 7.459500 1.545253 2.575640 0.000000 2.483534 4.582269 2.568902 1.543938 3.952179 0.000000 6.821741 8.773758 2.581734 3.960207 1.545033 5.150632 0.000000 1.494438 3.569168 3.947463 2.569957 5.145537 1.542269 6.492311 0.000000 7.933196 9.848979 3.964573 5.157086 2.581458 6.497135 1.545280 7.726953 0.000000 9.313681 11.181020 5.164225 6.505460 3.965084 7.733124 2.582493 9.058740 1.545789 0.000000 2.373211 3.541020 5.147133 3.943527 6.485968 2.578653 7.728743 1.515427 9.053727 10.311163 0.000000 10.472421 12.310559 6.505317 7.733156 5.157541 9.058114 3.960772 10.303011 2.576088 1.543985 11.622700 0.000000 2.354977 2.485623 5.983995 4.751132 7.267114 3.504712 8.530138 2.359033 9.819464 11.093138 1.358667 12.378910 0.000000 1.434266 1.242783 5.655747 4.353284 6.740587 3.498650 8.071938 2.382902 9.233397 10.566750 2.330311 11.759015 1.491292 0.000000 5.038427 7.168058 1.110728 2.184044 2.180042 2.796891 2.810365 4.243528 4.252816 5.282793 5.275908 6.685855 6.283821 6.203777 0.000000 4.552363 6.355490 1.109924 2.179634 2.178910 2.801380 2.809331 4.230768 4.250794 5.280743 5.271429 6.683795 5.953450 5.604137 1.776974 0.000000 3.425499 5.749859 2.180470 1.110325 2.802702 2.180560 4.247335 2.811468 5.273250 6.683528 4.230006 7.809781 5.154179 4.809733 2.542644 3.095990 0.000000 2.650863 4.688602 2.184298 1.106600 2.818850 2.171096 4.258848 2.778869 5.288756 6.696038 4.206746 7.825055 4.728625 3.994244 3.100699 2.533504 1.777317 0.000000 5.222182 7.079500 2.178868 2.800107 1.109845 4.240892 2.179978 5.257270 2.810065 4.252740 6.656563 5.274890 7.260690 6.521085 3.094787 2.532971 3.120238 2.587782 0.000000 5.652021 7.818022 2.180488 2.804886 1.110257 4.239918 2.179851 5.269354 2.810337 4.253168 6.662226 5.274911 7.535752 7.044310 2.535881 3.094990 2.573549 3.145570 1.775503 0.000000 3.430018 5.475640 2.826287 2.186612 4.259546 1.109799 5.297519 2.161369 6.699824 7.841489 2.801701 9.213214 3.977376 4.313625 2.597903 3.167272 2.524745 3.092640 4.792630 4.439487 0.000000 2.704831 4.389205 2.803458 2.189389 4.251315 1.107001 5.275925 2.165434 6.686523 7.819783 2.806081 9.197845 3.448975 3.425666 3.115098 2.579073 3.101961 2.544597 4.451804 4.784137 1.783710 0.000000 6.899182 8.666323 2.810223 4.248490 2.180138 5.269903 1.110296 6.667968 2.179686 2.810295 7.811365 4.249604 8.508172 8.035683 3.133380 2.580632 4.782449 4.448558 2.535919 3.095651 5.486145 5.159559 0.000000 7.230678 9.280152 2.812227 4.252267 2.180846 5.269816 1.110521 6.678135 2.179811 2.810569 7.816862 4.249145 8.744805 8.466543 2.583496 3.135030 4.445546 4.795187 3.096171 2.535999 5.181123 5.449707 1.776159 0.000000 2.094819 4.195691 4.226810 2.768173 5.236100 2.184587 6.656719 1.109165 7.779937 9.170893 2.180880 10.336493 3.082723 3.080865 4.455734 4.757165 2.551819 3.040810 5.386660 5.124191 2.554012 3.087259 7.005191 6.805947 0.000000 7.798316 9.565117 4.252589 5.273654 2.810749 6.677559 2.180706 7.802685 1.110211 2.179721 9.177591 2.802839 9.815549 9.075186 4.787420 4.443407 5.449569 5.170112 2.582349 3.134174 7.051645 6.816554 2.535871 3.095964 7.882964 0.000000 8.093668 10.125110 4.254554 5.277378 2.811912 6.678178 2.181210 7.812074 1.110322 2.179602 9.182973 2.801420 10.022003 9.459391 4.447710 4.787208 5.157204 5.471793 3.134721 2.583686 6.817778 7.039332 3.096188 2.536304 7.707193 1.775711 0.000000 9.613789 11.579088 5.279879 6.683969 4.250266 7.809601 2.808057 9.189452 2.178321 1.109379 10.373938 2.182046 11.255501 10.867631 5.162496 5.457472 6.808188 7.046007 4.784468 4.443628 7.760052 7.934524 3.130409 2.579002 9.276587 3.093556 2.533913 0.000000 9.367715 11.094110 5.279716 6.682180 4.250383 7.810533 2.808932 9.182740 2.178184 1.109265 10.370645 2.181978 11.073602 10.536301 5.459361 5.160430 7.033014 6.815442 4.442943 4.785022 7.967790 7.739337 2.579802 3.132331 9.424110 2.532905 3.093375 1.774709 0.000000 3.420231 4.577515 5.503171 4.453125 6.905118 3.013560 8.054908 2.293625 9.430976 10.622197 1.092595 11.976116 2.201324 3.395883 5.410500 5.669301 4.650737 4.930721 7.230075 7.031433 2.814729 3.285412 8.168357 7.993698 2.723507 9.672332 9.526032 10.572505 10.706028 0.000000 10.411338 12.124165 6.721997 7.851347 5.315594 9.226721 4.283370 10.400016 2.842580 2.197729 11.758397 1.106489 12.414890 11.675049 7.072691 6.842565 7.970929 7.786359 5.198615 5.495003 9.508989 9.329308 4.472614 4.813562 10.455393 2.616271 3.163221 3.108180 2.547626 12.205033 0.000000 11.431910 13.249030 7.361002 8.664930 6.098162 9.928982 4.781180 11.229236 3.539976 2.205013 12.505359 1.105589 13.272513 12.692297 7.465083 7.463118 8.781481 8.795214 6.265077 6.265117 10.034103 10.014168 4.938685 4.938239 11.300224 3.819546 3.818278 2.530746 2.530997 12.820108 1.787230 0.000000 10.634145 12.571658 6.721855 7.852465 5.315085 9.225617 4.282612 10.405566 2.842279 2.197911 11.760982 1.106517 12.578030 11.976278 6.844578 7.070479 7.771546 7.989677 5.494578 5.198020 9.334304 9.492614 4.813254 4.471099 10.321311 3.164628 2.614342 2.548321 3.108241 12.087084 1.785533 1.787388 0.000000 3.386228 2.871654 6.979750 5.806255 8.300998 4.499889 9.520682 3.425714 10.839159 12.079291 2.210103 13.389136 1.089647 2.262367 7.237320 6.875448 6.228558 5.785878 8.296256 8.600413 4.874890 4.330761 9.443809 9.712841 4.102388 10.836356 11.072238 12.227740 12.016194 2.704647 13.425367 14.262597 13.615854 0.000000 C12H20O2 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 0 176.12719999999996 AuxInfo=1/0/N:12,10,9,7,5,3,4,6,11,13,8,14,2,1/CRV:9.3,10.3,12.3,13.1/rA:34OO1CCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s8;s10;s11;s1s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3125222 0.1469950 0.1415533 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= 7750 NPrTT= 38580 LenC2= 6416 LenP2D= 20756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.31D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.527006624995 -618.503933789519 0.023072835477 -618.724941631042 -0.221007841523 -618.000804826880 0.724136804161 -618.840329478397 -0.839524651516 -618.889524965215 -0.049195486818 -618.893431316557 -0.003906351342 -618.893895593444 -0.000464276886 -618.893921187044 -0.000025593600 -618.893936764642 -0.000015577598 -618.893935912494 0.000000852147 -618.893936955407 -0.000001042913 -618.893936957443 -0.000000002036 -618.893936977244 -0.000000019801 -618.893936980206 -0.000000002962 -618.893936980233 -0.000000000027 -618.893936980252 -0.000000000019 -618.893936980 17 6.156759073534e+02 -3.087582281334e+03 1.029546667851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664965. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.80D-15 1.00D-09 XBig12= 1.71D+02 7.36D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 6.89D+01 1.75D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 2.86D-01 7.45D-02. 100 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 5.29D-05 7.89D-04. 44 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 4.51D-09 8.37D-06. 4 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 2.72D-13 4.79D-08. 1 vectors produced by pass 6 Test12= 6.80D-15 1.00D-09 XBig12= 1.50D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 455 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.275 9.620 128.705 -9.499 -2.731 101.465 231.477 43.065 255.489 -26.651 -19.239 175.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1318.300S 2017-06-17T18:55:52.000+02:00 -18.80226 -18.75841 -10.02744 -9.98159 -9.94747 -9.93753 -9.91584 -9.89684 -9.89312 -9.88853 -9.88698 -9.88663 -9.88492 -9.87823 -1.00112 -0.93918 -0.75814 -0.73815 -0.72030 -0.69389 -0.65873 -0.61917 -0.57755 -0.54880 -0.53866 -0.51683 -0.51392 -0.50877 -0.47260 -0.43487 -0.42561 -0.41130 -0.40745 -0.39029 -0.38174 -0.37795 -0.36742 -0.36235 -0.35849 -0.34761 -0.33785 -0.32231 -0.31707 -0.31179 -0.30585 -0.29140 -0.28935 -0.27877 -0.27786 -0.27253 -0.27198 -0.26248 -0.24688 -0.22711 -0.09324 0.01289 0.04437 0.07963 0.08423 0.08866 0.09177 0.10247 0.10415 0.11405 0.12098 0.12333 0.13522 0.13965 0.14369 0.15149 0.15687 0.15860 0.16697 0.16851 0.17006 0.17841 0.18255 0.18863 0.19444 0.19689 0.19941 0.21035 0.21465 0.22195 0.22715 0.23930 0.24084 0.25300 0.26065 0.27414 0.27952 0.28737 0.29193 0.29877 0.30405 0.30601 0.30911 0.31668 0.32557 0.33424 0.33692 0.35111 0.35638 0.37008 0.37348 0.37564 0.39051 0.39695 0.40711 0.41557 0.42312 0.44333 0.44501 0.45148 0.47277 0.48408 0.49382 0.49997 0.50636 0.51103 0.52926 0.54648 0.57779 0.58110 0.62744 0.70125 0.73053 0.74712 0.76881 0.77001 0.79982 0.82172 0.84167 0.87628 0.88330 0.88890 0.90925 0.94360 0.95611 0.97398 0.98240 0.98566 1.00898 1.01289 1.02000 1.04973 1.07810 1.08518 1.09898 1.11236 1.12590 1.14409 1.15167 1.16715 1.17347 1.17965 1.19695 1.20887 1.24532 1.30710 1.32688 1.35468 1.43784 1.53864 1.64315 1.73951 22.33142 22.45276 22.48730 22.52478 22.56560 22.59806 22.62688 22.65149 22.66588 22.67387 22.68429 22.68943 41.50391 41.54819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.236530 -0.208596 -0.386486 -0.366626 -0.383040 -0.400712 -0.372692 -0.103462 -0.353479 -0.356484 -0.176908 -0.696048 -0.323381 0.167228 0.188892 0.200711 0.187688 0.238351 0.199575 0.192312 0.203515 0.230347 0.191414 0.188248 0.241905 0.190108 0.187541 0.193984 0.195541 0.258934 0.210671 0.215411 0.209467 0.272601 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 O O C C C C C C C C C C C C -0.236530 -0.208596 0.003117 0.059413 0.008847 0.033150 0.006970 0.138443 0.024170 0.033041 0.082026 -0.060499 -0.050781 0.167228 0.00000 -5.88218015e-01 -2.10822079e+00 5.09008860e-02 1.76274881e+02 9.61988598e+00 1.28705367e+02 -9.49851353e+00 -2.73122001e+00 1.01465069e+02 -6.9182 -0.0005 -0.0002 0.0006 7.1168 17.5926 23.7680 43.3688 49.2578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5877 43.0182 48.1402 59.1538 91.6894 102.4144 108.5694 134.8136 146.8320 156.2796 190.7391 195.9821 237.5693 287.5660 315.7317 379.0474 421.2602 466.8340 490.0087 519.7381 634.7790 675.9798 723.8438 727.6309 739.9083 758.2695 784.5887 799.2526 817.1975 841.8371 879.1544 888.2651 938.9339 955.7476 980.8915 995.3161 1005.9738 1017.8090 1038.7313 1049.9020 1063.8857 1071.5182 1080.0726 1081.0992 1117.7570 1123.8411 1134.0809 1187.5722 1205.0224 1222.4546 1235.2754 1255.4667 1266.8719 1279.1282 1283.1585 1291.7519 1295.4287 1301.1773 1302.6811 1318.9059 1333.8738 1351.4770 1356.2780 1359.4228 1388.5108 1445.7945 1460.9728 1461.6739 1465.6363 1470.7713 1477.9116 1477.9268 1484.4375 1488.5313 1600.1332 1698.4637 2948.8907 2950.4285 2953.0017 2959.6614 2965.9491 2967.7050 2971.6755 2973.8131 2984.2781 2989.4907 2992.1588 3003.7836 3020.2243 3030.7300 3038.6237 3057.1901 3068.2866 3070.9291 3179.1441 3225.8247 4.5706 3.4805 2.0116 3.4190 1.8658 3.1395 3.1924 2.0590 2.2184 2.6587 3.8779 3.9966 1.1057 3.3775 3.3295 3.8716 3.2291 4.1822 3.2946 2.8903 4.7053 3.2793 1.0612 1.1213 1.4673 2.1512 1.5818 1.9109 3.1054 2.0687 1.6662 1.8954 1.3143 1.3293 4.0728 3.4874 1.3417 2.6784 1.6429 2.7199 3.2614 2.3003 2.2857 2.1836 1.9312 1.8796 1.7208 1.7437 1.2760 1.4287 1.3776 1.3152 1.3659 1.2430 1.0271 1.1625 1.1066 1.1545 1.3083 1.6606 1.4832 1.5490 1.6673 1.6241 1.2174 1.0817 1.0742 1.0721 1.0697 1.0796 1.0715 1.0510 1.0874 1.0918 6.8027 12.1183 1.0590 1.0589 1.0593 1.0597 1.0628 1.0599 1.0364 1.0624 1.0961 1.0837 1.0976 1.1008 1.1018 1.0994 1.1040 1.1030 1.1007 1.0993 1.0915 1.1062 0.0015 0.0038 0.0027 0.0070 0.0092 0.0194 0.0222 0.0220 0.0282 0.0383 0.0831 0.0904 0.0368 0.1646 0.1956 0.3277 0.3376 0.5370 0.4661 0.4600 1.1171 0.8829 0.3276 0.3498 0.4733 0.7287 0.5737 0.7192 1.2219 0.8638 0.7588 0.8811 0.6827 0.7154 2.3088 2.0355 0.8000 1.6348 1.0444 1.7665 2.1749 1.5561 1.5710 1.5037 1.4216 1.3987 1.3040 1.4489 1.0917 1.2579 1.2385 1.2214 1.2916 1.1983 0.9964 1.1429 1.0941 1.1517 1.3081 1.7020 1.5548 1.6669 1.8070 1.7683 1.3829 1.3322 1.3509 1.3495 1.3539 1.3759 1.3789 1.3526 1.4118 1.4253 10.2623 20.5971 5.4256 5.4310 5.4427 5.4691 5.5085 5.4998 5.3923 5.5356 5.7517 5.7061 5.7899 5.8519 5.9216 5.9499 6.0058 6.0742 6.1055 6.1080 6.5000 6.7822 1.4999 0.5537 1.9251 1.0835 0.0595 0.9361 1.2200 0.0097 0.0832 0.2435 0.1574 2.0814 0.0008 0.4150 0.6734 0.0332 1.6717 1.7893 1.0742 3.9635 1.9601 3.2481 15.9993 1.7544 11.1316 3.0812 9.1169 68.6113 39.5366 25.3032 16.5544 6.6153 0.7273 2.2050 11.8059 9.6522 2.1143 7.6849 48.3072 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