Gaussian 09 GINC-KIMIK2020 CBGUSER 000137476 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27555.inp" -scrdir="/scratch/" chk=000137476.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 000137476 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 24 3 4 5 6 12 13 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 25 26 27 28 29 30 31 32 33 1.4362 0.9717 1.5514 1.5472 1.5498 1.5345 1.0958 1.0982 1.5348 1.0966 1.0967 1.5305 1.0968 1.0997 1.5223 1.0954 1.0946 1.5221 1.0943 1.095 1.5219 1.0952 1.0939 1.0945 1.0947 1.0946 1.0946 1.0947 1.0947 1.0945 1.0948 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 6 6 12 2 2 2 7 7 14 2 2 2 8 8 16 3 3 3 9 9 18 4 4 4 10 10 20 5 5 5 11 11 22 6 6 6 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 24 3 4 5 4 5 5 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 108.6429 108.0021 107.027 106.5637 111.1879 110.2931 113.4628 114.9038 110.1703 108.5607 107.9112 107.751 107.2605 114.6167 109.3885 109.6943 106.4359 109.4139 106.9812 115.5184 110.5353 107.8442 109.8484 108.5311 103.8763 111.2237 110.365 110.5189 108.9269 108.155 107.5444 111.2779 110.6617 110.5984 107.8377 108.7081 107.634 111.1982 110.1481 111.0123 109.076 107.7777 107.5164 110.2336 111.0127 111.0061 108.0563 108.0834 108.3425 110.2536 111.0031 111.0041 108.0658 108.0759 108.3319 110.2503 111.0467 110.9715 108.0622 108.064 108.3392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 2 2 2 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 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 11 11 11 11 11 3 4 5 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -167.652 72.5481 -49.1549 -57.1424 -179.2674 63.5525 59.9986 -62.1263 -179.3064 -173.2306 64.6444 -52.5357 -62.2647 57.1541 174.2077 -179.9985 -60.5796 56.4739 54.9899 174.4088 -68.5377 -176.9867 57.5218 -55.4096 -60.0022 174.5062 61.5749 65.4888 -60.0028 -172.9341 176.366 55.3473 -63.4852 -60.296 178.6853 59.8528 55.2276 -65.7911 175.3764 -179.29 -59.4098 59.7735 59.6537 179.5339 -61.2829 -55.6125 64.2677 -176.549 175.8795 -63.077 55.8938 -58.2769 62.7665 -178.2627 54.6723 175.7157 -65.3135 179.6868 -60.6136 59.9576 -58.4547 61.2449 -178.1839 58.1487 177.8483 -61.5805 179.8488 -60.4329 60.1172 58.3082 178.0265 -61.4234 -58.1124 61.6059 -177.844 179.6894 -60.5708 59.9959 58.0191 177.7589 -61.6744 -58.4245 61.3153 -178.118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5838 LenP2D= 19565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.88D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00269 0.00309 0.00330 0.00349 0.00424 0.00467 0.00473 0.00480 0.00550 0.03162 0.03319 0.03437 0.03617 0.03621 0.03648 0.03953 0.04723 0.04759 0.04806 0.04856 0.04888 0.04987 0.05530 0.05532 0.05537 0.05591 0.05608 0.05641 0.06984 0.07058 0.08235 0.08287 0.08331 0.08768 0.08906 0.09015 0.12051 0.12118 0.12173 0.12504 0.12703 0.12867 0.15511 0.15997 0.15999 0.16000 0.16000 0.16003 0.16015 0.16030 0.16110 0.16340 0.16642 0.17541 0.21812 0.21905 0.21953 0.22134 0.23363 0.23890 0.26924 0.27842 0.28930 0.29124 0.29395 0.30146 0.30168 0.30707 0.30751 0.33315 0.33843 0.33937 0.34058 0.34089 0.34127 0.34172 0.34224 0.34261 0.34269 0.34272 0.34276 0.34281 0.34284 0.34292 0.34294 0.34320 0.34383 0.34439 0.34508 0.34672 0.36182 0.52732 RFO step: Lambda=-2.92031253D-07. 1 2 3 0.00176507 0.00000207 0.00000000 0.00000177 0.00000005 0.00000005 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 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 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 2.82804 1.87334 2.92724 2.94047 2.93882 2.92176 2.09424 2.09504 2.92321 2.09132 2.09613 2.92385 2.09979 2.09450 2.91829 2.08850 2.09328 2.91906 2.09330 2.09956 2.91878 2.09423 2.09204 2.08950 2.09095 2.09238 2.08900 2.09015 2.09089 2.08911 2.09067 2.09098 1.88730 1.81162 1.90642 1.87554 1.95183 1.93759 1.97201 2.01602 1.90095 1.87093 1.90735 1.89480 1.86813 2.02569 1.87784 1.90297 1.89042 1.90094 1.85893 2.03216 1.89780 1.87581 1.89042 1.90870 1.85074 1.95142 1.89556 1.92247 1.92190 1.90308 1.86759 1.95397 1.92501 1.91935 1.90660 1.89719 1.85908 1.95517 1.91827 1.91710 1.90645 1.90536 1.85893 1.94432 1.93544 1.94196 1.88073 1.88059 1.87795 1.94673 1.93684 1.93460 1.88342 1.88200 1.87758 1.94520 1.93701 1.93859 1.88165 1.88126 1.87733 -3.08001 1.11888 -1.02630 -1.04657 3.08307 1.06750 1.00643 -1.14711 3.12051 -3.05670 1.07294 -0.94262 -1.20161 0.91841 2.92786 3.08629 -1.07688 0.93258 0.88492 3.00494 -1.26879 -3.13576 1.00719 -0.98899 -1.16577 2.97718 0.98100 1.04319 -1.09704 -3.09322 3.00136 0.87715 -1.16292 -1.13165 3.02732 0.98725 0.90023 -1.22398 3.01913 3.04739 -1.10890 0.93641 0.93408 3.06098 -1.17690 -1.08102 1.04588 3.09118 -3.10960 -0.98680 1.05300 -0.96552 1.15729 -3.08611 1.04400 -3.11638 -1.07659 3.12640 -1.06211 1.02749 -1.04782 1.04686 3.13646 0.99633 3.09101 -1.10258 3.12976 -1.05277 1.03244 0.99234 3.09299 -1.10499 -1.02966 1.07099 -3.12699 -3.12798 -1.03049 1.05714 1.02564 3.12313 -1.07243 -1.00065 1.09684 -3.09871 -0.00015 0.00015 0.00004 0.00000 0.00005 -0.00006 0.00006 0.00004 -0.00002 0.00004 -0.00001 -0.00004 0.00005 -0.00002 -0.00005 0.00001 0.00006 -0.00001 0.00001 0.00004 0.00000 0.00004 0.00005 0.00000 0.00003 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00004 -0.00003 -0.00004 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00004 0.00002 -0.00002 -0.00001 0.00001 -0.00005 0.00000 0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00038 0.00027 0.00016 0.00011 0.00029 -0.00006 0.00022 0.00008 0.00004 0.00010 0.00005 0.00000 0.00023 0.00004 -0.00007 0.00006 0.00012 0.00001 0.00004 0.00018 0.00001 0.00009 0.00020 0.00011 0.00014 0.00010 0.00011 0.00011 0.00013 0.00010 0.00011 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-0.00092 -0.00093 0.00039 0.00045 0.00036 0.00027 0.00033 0.00024 0.00028 0.00034 0.00026 0.00083 0.00084 0.00072 0.00083 0.00084 0.00073 0.00068 0.00069 0.00058 -0.00050 -0.00031 -0.00049 -0.00039 -0.00020 -0.00038 -0.00023 -0.00005 -0.00023 -0.00037 0.00004 0.00008 -0.00006 0.00003 -0.00017 -0.00003 0.00006 -0.00003 0.00004 -0.00010 -0.00018 -0.00007 -0.00010 -0.00009 -0.00003 0.00005 0.00000 -0.00003 -0.00004 0.00005 0.00003 -0.00004 -0.00009 -0.00005 -0.00005 -0.00009 -0.00005 -0.00008 -0.00012 -0.00006 -0.00001 0.00034 0.00044 0.00050 0.00002 -0.00041 -0.00002 -0.00042 -0.00019 -0.00027 0.00024 0.00003 0.00031 -0.00012 -0.00010 0.00016 -0.00033 0.00028 0.00004 -0.00003 -0.00001 -0.00014 -0.00009 -0.00004 0.00017 0.00012 0.00006 -0.00011 0.00013 0.00018 -0.00001 -0.00026 0.00013 -0.00001 -0.00003 0.00004 0.00002 -0.00016 -0.00008 0.00011 -0.00005 0.00003 0.00013 -0.00014 0.00008 0.00004 -0.00002 -0.00006 0.00001 -0.00005 0.00007 -0.00007 -0.00003 0.00005 0.00001 -0.00003 0.00003 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-0.00027 -0.00038 -0.00051 0.00119 0.00125 0.00110 0.00109 0.00115 0.00101 0.00088 0.00094 0.00080 0.00168 0.00175 0.00154 0.00159 0.00166 0.00144 0.00160 0.00167 0.00145 -0.00144 -0.00119 -0.00146 -0.00143 -0.00118 -0.00145 -0.00120 -0.00095 -0.00122 2.82729 1.87365 2.92747 2.94052 2.93913 2.92153 2.09443 2.09517 2.92321 2.09146 2.09609 2.92367 2.09996 2.09444 2.91812 2.08853 2.09345 2.91907 2.09331 2.09970 2.91884 2.09435 2.09220 2.08952 2.09103 2.09243 2.08901 2.09021 2.09094 2.08910 2.09071 2.09105 1.88749 1.81189 1.90708 1.87556 1.95145 1.93750 1.97163 2.01603 1.90054 1.87104 1.90764 1.89500 1.86791 2.02560 1.87813 1.90234 1.89052 1.90131 1.85891 2.03228 1.89732 1.87582 1.89036 1.90882 1.85107 1.95140 1.89525 1.92272 1.92234 1.90309 1.86720 1.95399 1.92505 1.91926 1.90665 1.89721 1.85903 1.95494 1.91840 1.91730 1.90642 1.90556 1.85866 1.94435 1.93547 1.94182 1.88075 1.88072 1.87790 1.94680 1.93665 1.93452 1.88354 1.88212 1.87755 1.94525 1.93703 1.93825 1.88181 1.88144 1.87728 -3.08371 1.11516 -1.02996 -1.04703 3.08254 1.06738 1.00673 -1.14689 3.12114 -3.05729 1.07228 -0.94288 -1.20080 0.91950 2.92876 3.08659 -1.07629 0.93296 0.88597 3.00627 -1.26766 -3.13821 1.00513 -0.99119 -1.16792 2.97542 0.97909 1.04015 -1.09970 -3.09602 3.00285 0.87831 -1.16126 -1.13047 3.02817 0.98860 0.90142 -1.22312 3.02050 3.04548 -1.11070 0.93452 0.93178 3.05878 -1.17918 -1.08354 1.04346 3.08868 -3.10968 -0.98698 1.05267 -0.96620 1.15649 -3.08704 1.04373 -3.11676 -1.07710 3.12759 -1.06086 1.02859 -1.04673 1.04801 3.13747 0.99721 3.09195 -1.10178 3.13145 -1.05102 1.03398 0.99393 3.09465 -1.10354 -1.02806 1.07266 -3.12553 -3.12941 -1.03167 1.05568 1.02421 3.12195 -1.07388 -1.00184 1.09590 -3.09993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000026 0.006324 0.001765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.226009e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 24 3 4 5 6 12 13 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 25 26 27 28 29 30 31 32 33 1.4965 0.9913 1.549 1.556 1.5552 1.5461 1.1082 1.1086 1.5469 1.1067 1.1092 1.5472 1.1112 1.1084 1.5443 1.1052 1.1077 1.5447 1.1077 1.111 1.5446 1.1082 1.1071 1.1057 1.1065 1.1072 1.1055 1.1061 1.1064 1.1055 1.1063 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 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 2 1 1 1 3 3 4 2 2 2 6 6 12 2 2 2 7 7 14 2 2 2 8 8 16 3 3 3 9 9 18 4 4 4 10 10 20 5 5 5 11 11 22 6 6 6 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 24 3 4 5 4 5 5 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 108.1343 103.7981 109.23 107.4607 111.8317 111.0156 112.9879 115.5095 108.9163 107.1966 109.2829 108.5642 107.036 116.0637 107.5925 109.0323 108.3129 108.9156 106.5089 116.4343 108.7361 107.4761 108.3131 109.3603 106.0396 111.8081 108.6074 110.1497 110.1168 109.0382 107.0049 111.9544 110.295 109.9705 109.2402 108.7007 106.5172 112.023 109.909 109.8418 109.2316 109.1689 106.509 111.4014 110.8928 111.266 107.758 107.75 107.5987 111.5396 110.973 110.8442 107.9121 107.8307 107.5774 111.4516 110.9826 111.0732 107.8108 107.7884 107.563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 24 24 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 2 2 2 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 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 11 11 11 11 3 4 5 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 -176.4718 64.1069 -58.8027 -59.9642 176.6468 61.1633 57.6643 -65.7247 178.7918 -175.1359 61.4751 -54.0084 -68.8472 52.6208 167.754 176.8314 -61.7005 53.4326 50.7023 172.1703 -72.6965 -179.666 57.7077 -56.665 -66.7938 170.5799 56.2072 59.7706 -62.8557 -177.2284 171.9654 50.2571 -66.6305 -64.8389 173.4528 56.5652 51.5793 -70.129 172.9835 174.6024 -63.5351 53.6521 53.5186 175.3811 -67.4316 -61.938 59.9245 177.1118 -178.1667 -56.5392 60.3323 -55.3199 66.3076 -176.8209 59.817 -178.5555 -61.684 179.1295 -60.8542 58.8708 -60.0355 59.9807 179.7058 57.0854 177.1017 -63.1733 179.3222 -60.3192 59.1543 56.8568 177.2154 -63.3111 -58.9953 61.3634 -179.1631 -179.2198 -59.0425 60.5699 58.7646 178.942 -61.4457 -57.3328 62.8445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.436194 0.000000 2.418002 1.551409 0.000000 2.399521 1.547167 2.556494 0.000000 2.394529 1.549842 2.544938 2.589434 0.000000 2.952498 2.601277 1.534529 3.100030 3.943277 0.000000 2.974209 2.593779 3.952642 1.534824 3.090620 4.533216 0.000000 3.802312 2.605448 3.092393 3.205825 1.530538 4.567074 3.785036 0.000000 4.326076 3.934637 2.522639 4.514979 5.058175 1.522349 5.999602 5.443041 0.000000 4.358165 3.929560 5.077865 2.523473 4.499382 5.416664 1.522077 4.906360 6.823835 0.000000 4.905755 3.934826 4.449100 4.608024 2.518589 5.969727 4.893302 1.521904 6.751362 6.001577 0.000000 3.371232 2.186356 1.095838 2.818516 2.824103 2.142421 4.254567 2.786646 2.739323 5.214392 4.169797 0.000000 2.679748 2.167372 1.098183 3.495804 2.702242 2.142044 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13226 0.85950 0.93679 0.92728 1.12212 1.30688 1.04151 0.35417 0.49886 0.28834 1.17446 0.81388 0.74154 0.49637 0.89818 0.87207 0.73877 0.01456 -0.07592 -0.10065 1.17427 0.81412 0.72595 0.63517 0.86453 0.89148 0.91976 0.05816 0.16633 0.18702 1.17426 0.81414 0.72406 0.63281 0.88814 0.89315 0.89886 0.12414 0.14406 0.17728 1.17428 0.81410 0.72342 0.66107 0.90048 0.89174 0.88348 0.14318 0.12619 0.19521 1.17423 0.81424 0.72347 0.60245 0.85905 0.88956 0.93263 0.05828 0.14400 0.20993 1.17424 0.81423 0.72328 0.59996 0.88993 0.89306 0.89674 0.13570 0.12312 0.16198 1.17424 0.81427 0.72569 0.59483 0.90849 0.88812 0.88517 0.14965 0.11609 0.14186 1.17422 0.81432 0.72591 0.67445 0.89285 0.91270 0.91628 0.16538 0.21241 0.21616 1.17422 0.81432 0.72608 0.67847 0.92091 0.89673 0.90440 0.21971 0.17399 0.19112 1.17422 0.81432 0.72571 0.67755 0.90511 0.89625 0.92148 0.19028 0.17272 0.22223 0.51904 0.28029 0.51674 0.27909 0.51713 0.26008 0.51867 0.28828 0.52018 0.28636 0.51532 0.26435 0.51626 0.24124 0.52199 0.27415 0.52190 0.26220 0.52061 0.28033 0.52061 0.26594 0.52108 0.25727 0.49923 0.17200 0.51612 0.26523 0.51572 0.27127 0.51626 0.27906 0.51612 0.26527 0.51518 0.27033 0.51533 0.27270 0.51592 0.26488 0.51523 0.27079 0.51586 0.27360 -1.6329 -0.2242 -0.7409 1.8071 -72.8281 -71.8606 -72.7519 -1.1798 -3.4465 0.2356 -0.3479 0.6196 -0.2717 -1.1798 -3.4465 0.2356 0.1257 2.4245 9.9091 4.7004 4.3675 5.7262 -7.7948 0.2683 5.3080 -4.8217 -1863.4665 -1372.9942 -352.8092 8.3215 18.5520 -1.4984 10.2154 -7.4532 17.0803 -542.9677 -371.3663 -285.8729 1.4442 0.4302 -3.2026 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 0 136.1064 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496535 0.000000 2.396847 1.549026 0.000000 2.488930 1.556028 2.571657 0.000000 2.460645 1.555156 2.558480 2.594192 0.000000 2.939960 2.617794 1.546126 3.111468 3.972247 0.000000 3.155266 2.632348 3.986809 1.546897 3.089248 4.585169 0.000000 3.894263 2.637193 3.204455 3.178815 1.547236 4.667487 3.659261 0.000000 4.273193 3.968209 2.559175 4.580143 5.104620 1.544292 6.089708 5.618222 0.000000 4.491509 3.984865 5.130755 2.562363 4.566424 5.438375 1.544701 4.885777 6.908748 0.000000 5.017555 3.990041 4.604474 4.582451 2.563556 6.119584 4.730347 1.544553 6.987438 5.936769 0.000000 3.374113 2.177313 1.108225 2.850491 2.798964 2.179530 4.274073 2.860517 2.837924 5.296142 4.281573 0.000000 2.595887 2.155003 1.108646 3.506591 2.710890 2.170491 4.778520 3.469547 2.720679 6.055387 4.634858 1.782462 0.000000 2.642027 2.164928 2.797537 1.106680 3.520544 2.740453 2.166432 4.214077 4.234786 2.734590 5.654774 3.231292 3.781018 0.000000 3.435605 2.185702 2.754930 1.109224 2.938070 3.346966 2.176176 2.962272 4.629664 2.812376 4.414682 2.584969 3.771087 1.775606 0.000000 2.667401 2.182501 3.505610 2.851844 1.111162 4.778458 2.759184 2.170027 6.033904 4.262354 2.751809 3.836976 3.683079 3.795330 3.371873 0.000000 2.637931 2.163851 2.734751 3.524680 1.108364 4.169204 4.100207 2.181609 5.088786 5.609562 2.803098 3.091103 2.417723 4.311479 3.910442 1.773055 0.000000 2.514176 2.786191 2.168504 3.331063 4.211983 1.105187 4.612041 5.201857 2.186386 5.492417 6.595470 3.081783 2.554123 2.798827 3.874722 4.844255 4.334960 0.000000 3.449681 2.935231 2.190315 2.840174 4.365174 1.107717 4.302099 4.885623 2.174371 4.868847 6.412726 2.497575 3.091412 2.255610 2.902066 5.091049 4.801827 1.778915 0.000000 3.640161 2.928480 4.322507 2.192864 2.798980 5.213794 1.107728 3.088150 6.651620 2.177356 3.905100 4.454889 5.003163 3.090701 2.516968 2.293496 3.847190 5.348980 5.027936 0.000000 2.815558 2.850667 4.305412 2.191181 3.319644 4.826104 1.111040 4.247857 6.361322 2.172795 5.199604 4.827796 4.945935 2.554134 3.099308 2.776816 4.155921 4.600461 4.691478 1.777997 0.000000 4.228712 2.876309 3.582739 2.827378 2.188578 4.861817 3.127797 1.108219 5.924976 4.112494 2.177480 3.151228 4.128745 3.888778 2.378973 2.546588 3.100188 5.431300 4.828050 2.500982 3.936308 0.000000 4.239678 2.903085 2.892194 3.555814 2.186847 4.330901 4.386849 1.107057 5.024317 5.533489 2.175806 2.256225 3.093700 4.452661 3.156044 3.090851 2.528022 5.040583 4.595828 3.987882 5.028886 1.775102 0.000000 0.991329 2.036137 3.272329 2.684844 2.607890 3.867232 2.820404 4.078254 5.248661 4.179833 5.031450 4.148204 3.487717 2.945544 3.723072 2.380322 2.892780 3.406381 4.242054 3.244517 2.199312 4.328929 4.649627 0.000000 4.952788 4.805598 3.526596 5.223419 6.068553 2.203092 6.696636 6.628364 1.105717 7.355329 8.036508 3.837690 3.755794 4.671298 5.301438 6.936158 6.097726 2.547271 2.513308 7.376337 6.927047 6.850358 6.067658 5.897135 0.000000 4.344738 4.236604 2.828481 5.153587 5.189167 2.197244 6.608988 5.809017 1.106483 7.593400 7.042233 3.238409 2.533162 4.918333 5.312521 6.126489 4.934734 2.539668 3.101325 7.096606 6.766874 6.301586 5.204302 5.333728 1.786957 0.000000 4.933986 4.313617 2.818793 4.835950 5.280042 2.202539 6.381687 5.484949 1.107241 7.146795 6.825113 2.648823 3.043469 4.628507 4.630960 6.292817 5.313283 3.113442 2.551320 6.835068 6.817805 5.751156 4.727142 5.890670 1.787479 1.786372 0.000000 5.201218 4.823606 6.092857 3.530061 5.195014 6.472040 2.204991 5.505719 7.965171 1.105450 6.347005 6.280397 6.953472 3.764684 3.819079 4.682305 6.222379 6.454746 5.948578 2.517370 2.524137 4.721859 6.279046 4.711274 8.419129 8.607288 8.224996 0.000000 4.558074 4.264739 5.260238 2.828891 5.148246 5.251540 2.198302 5.632290 6.701906 1.106059 6.807875 5.537279 6.218433 2.544484 3.197208 4.933154 6.123154 5.188493 4.587694 3.103879 2.531351 4.936602 6.171572 4.322400 6.992764 7.441268 7.035576 1.788152 0.000000 5.108246 4.310928 5.261971 2.817859 4.828059 5.594252 2.196964 4.813184 6.960610 1.106450 5.879087 5.199256 6.255053 3.067420 2.614579 4.683484 5.918173 5.850892 4.911008 2.548999 3.101331 3.881930 5.347589 4.941555 7.419487 7.728043 7.032124 1.787543 1.785149 0.000000 5.986754 4.828377 5.287605 5.251604 3.530358 6.767983 5.417349 2.203799 7.534638 6.452738 1.105511 4.761529 5.377753 6.321287 4.873403 3.778018 3.814117 7.364262 6.973756 4.550800 6.024051 2.528058 2.517473 6.043998 8.582076 7.646449 7.222155 6.850877 7.368358 6.219853 0.000000 5.140955 4.299197 4.746865 5.195698 2.820452 6.292888 5.463150 2.198499 7.021718 6.788435 1.106333 4.518578 4.513246 6.211035 5.141564 3.093890 2.605875 6.717718 6.759145 4.723694 5.787916 3.104799 2.546355 5.212409 8.104830 6.903088 6.895535 7.222428 7.593461 6.818311 1.787270 0.000000 5.146400 4.290869 5.205176 4.730647 2.833982 6.677629 4.517194 2.199771 7.700039 5.687828 1.106500 5.030016 5.288825 5.824489 4.703389 2.564480 3.181020 7.026507 6.924259 3.558606 4.875578 2.540158 3.103879 4.943546 8.714191 7.774491 7.639410 5.915981 6.628676 5.735038 1.787150 1.785247 0.000000 0.9514810 0.6784771 0.4766835 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= 151 151 151 151 151 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5815 LenP2D= 19475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.04D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.444070688183 -468.560018594464 -0.115947906280 -468.824450998313 -0.264432403849 -468.826597417979 -0.002146419666 -468.830215877342 -0.003618459363 -468.830241654658 -0.000025777315 -468.830244885683 -0.000003231025 -468.830351355495 -0.000106469812 -468.830351829320 -0.000000473825 -468.830351829000 0.000000000321 -468.830351839694 -0.000000010694 -468.830351840075 -0.000000000381 -468.830351840093 -0.000000000018 -468.830351840100 -0.000000000007 -468.830351840 14 4.668804429899e+02 -2.455633880995e+03 8.370277085134e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 939524096 MDV= 868204405 LenX= 868204405 LenY= 868180248 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.42414947e-01 -8.81996958e-02 -2.91504988e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028642980 0.004235852 0.021676784 -0.006429536 -0.007298870 -0.019344089 -0.000469746 0.009270889 0.008228297 -0.004992490 -0.002996931 0.000462672 0.008125426 -0.003007355 -0.006532035 -0.000966027 -0.001053510 0.001524898 0.000411882 -0.003658399 -0.006092131 -0.003076264 0.000503834 0.004137684 0.003575776 0.000895512 -0.000689113 -0.002866895 0.004243658 0.000867964 -0.003826654 -0.002677772 -0.003062661 -0.004082129 -0.002402086 -0.005615539 -0.000050562 -0.005995551 0.004320471 0.007255256 0.001654877 0.000088649 -0.001469283 -0.001676397 -0.007652574 -0.008257175 0.005716584 0.000846431 0.005978511 -0.003571605 0.003207065 -0.002473588 0.003212761 0.006027123 -0.003111191 0.006972976 -0.003501713 -0.005582470 -0.006747615 0.002009562 0.001559329 0.001941614 0.008627394 -0.002174689 0.005486688 -0.006240745 0.007505501 -0.000019763 -0.003391815 -0.012741465 0.003756861 0.008759122 0.006964565 0.003226869 -0.001129077 0.002820451 -0.005992943 0.003684535 0.000221390 -0.003937510 -0.007076795 -0.006328506 0.004674885 0.000682983 0.004549049 0.005707343 -0.001413403 -0.000849602 -0.001427036 -0.006967740 -0.003427093 -0.005139726 -0.004915010 0.002220539 -0.004939476 0.004752993 -0.006655292 0.001041344 0.003719813 0.028642980 0.006219811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -468.838273474306 -468.838311052196 -0.000037577890 -468.838311249146 -0.000000196950 -468.838555430910 -0.000244181764 -468.838555849102 -0.000000418192 -468.838555893628 -0.000000044526 -468.838556013532 -0.000000119904 -468.838556017138 -0.000000003606 -468.838556017266 -0.000000000128 -468.838556017275 -0.000000000009 -468.838556017 10 4.662234254615e+02 -2.439883363509e+03 8.295753610259e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 939524096 MDV= 868204405 LenX= 868204405 LenY= 868180248 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O 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 -18.743650 -9.946862 -9.895393 -9.892177 -9.887008 -9.885562 -9.883806 -9.882368 -9.880138 -9.876461 -9.872254 -0.910551 -0.732439 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145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74365 -9.94686 -9.89539 -9.89218 -9.88701 -9.88556 -9.88381 -9.88237 -9.88014 -9.87646 -9.87225 -0.91055 -0.73244 -0.70131 -0.69611 -0.65446 -0.60728 -0.60174 -0.54308 -0.53104 -0.51544 -0.48478 -0.43778 -0.41363 -0.40973 -0.39429 -0.38330 -0.37836 -0.35992 -0.34672 -0.33984 -0.33414 -0.32442 -0.32218 -0.31840 -0.30593 -0.29703 -0.29352 -0.28674 -0.28323 -0.27659 -0.27058 -0.26201 -0.25078 -0.20544 0.04592 0.07408 0.08949 0.09187 0.10050 0.10691 0.11316 0.12423 0.13075 0.13439 0.14615 0.15140 0.15623 0.15708 0.16531 0.16906 0.17656 0.17893 0.17986 0.18319 0.18774 0.19396 0.20426 0.21254 0.21613 0.22226 0.22909 0.23289 0.24097 0.24760 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13238 0.85940 0.94339 0.94027 1.11233 1.28810 1.02734 0.36805 0.49298 0.31029 1.17455 0.81384 0.74087 0.52259 0.89433 0.86391 0.71835 0.01913 -0.05180 -0.07402 1.17430 0.81412 0.72529 0.64020 0.86044 0.88618 0.91429 0.05625 0.15900 0.19181 1.17429 0.81418 0.72200 0.64837 0.88023 0.89051 0.89333 0.11445 0.15217 0.17741 1.17431 0.81413 0.72254 0.66604 0.89543 0.88547 0.87578 0.12500 0.12473 0.17854 1.17428 0.81427 0.72221 0.61790 0.84889 0.88114 0.92913 0.05356 0.14722 0.20230 1.17429 0.81425 0.72198 0.61855 0.88028 0.88249 0.88990 0.12892 0.11165 0.15574 1.17429 0.81429 0.72407 0.61168 0.89258 0.88553 0.87690 0.13952 0.12468 0.14296 1.17426 0.81435 0.72408 0.69075 0.88115 0.90536 0.91142 0.16382 0.21465 0.22510 1.17426 0.81434 0.72418 0.69325 0.91567 0.88262 0.90090 0.22343 0.16819 0.19989 1.17426 0.81436 0.72423 0.69093 0.89274 0.89162 0.91492 0.18514 0.18218 0.22291 0.51433 0.28970 0.51202 0.28540 0.51277 0.26270 0.51298 0.29524 0.51433 0.30129 0.51158 0.27311 0.51128 0.24696 0.51678 0.28535 0.51594 0.27154 0.51497 0.30539 0.51583 0.27607 0.51543 0.27200 0.49164 0.18961 0.51149 0.27337 0.51098 0.27625 0.51126 0.28524 0.51133 0.27142 0.51059 0.27546 0.51060 0.27911 0.51112 0.27184 0.51062 0.27611 0.51092 0.28055 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.474534 0.378247 -0.421879 -0.466929 -0.461957 -0.390896 -0.378044 -0.386511 -0.704934 -0.696723 -0.693292 0.195965 0.202583 0.224533 0.191773 0.184372 0.215312 0.241762 0.197870 0.212517 0.179640 0.208097 0.212571 0.318746 0.215140 0.212765 0.203495 0.217248 0.213955 0.210288 0.217031 0.213267 0.208523 0.00000 -6.88473886e-01 -5.41981132e-03 -3.33963944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7499 -0.0138 -0.8489 1.9450 -73.3655 -71.4263 -73.0943 -1.2299 -3.3653 0.6384 -0.7368 1.2024 -0.4656 -1.2299 -3.3653 0.6384 -2.0076 3.6585 9.8567 2.7243 3.9259 4.0433 -8.1814 2.4982 5.6619 -4.1586 -1971.9869 -1336.6249 -357.0845 -11.4347 7.3861 -15.9145 15.1247 -15.4714 25.2924 -552.0516 -392.3581 -279.6226 2.9531 -0.0162 -9.5257 0 -468.838556 7.264E-9 5.336E-5 -0.5477883,0.8939641,-0.3461758,-0.9144075,-2.5020404,0.4746197 C01 [X(C10H22O1)] -0.6884739 -0.0054198 -0.3339639 @ 0.000081790 -0.000144053 -0.000177058 0.000014726 0.000148656 0.000167630 0.000152114 0.000111309 0.000024669 -0.000070549 0.000018885 -0.000025888 -0.000024501 -0.000157751 -0.000000715 0.000041191 -0.000131744 0.000004132 0.000024462 0.000012585 -0.000035128 -0.000026119 0.000029742 0.000087346 -0.000049325 0.000052771 -0.000014335 -0.000042574 0.000010012 0.000035267 -0.000006138 -0.000033917 -0.000039740 -0.000048532 -0.000035392 -0.000039453 0.000002064 -0.000053317 0.000000578 0.000027254 0.000032608 -0.000019667 0.000039502 -0.000048472 0.000025189 -0.000027140 0.000047130 0.000007593 0.000016851 0.000001480 -0.000045079 -0.000045828 0.000025554 0.000002298 -0.000008186 0.000068113 -0.000010946 -0.000005532 -0.000006119 -0.000007641 0.000000958 -0.000021956 0.000052664 0.000001311 0.000015868 -0.000051296 0.000035740 0.000005080 -0.000045396 -0.000122803 0.000045434 0.000063031 0.000003456 0.000004429 0.000011209 0.000004256 -0.000027126 0.000004886 -0.000012850 -0.000003604 -0.000017577 0.000002037 0.000003418 0.000023708 0.000031408 -0.000002371 0.000013214 0.000000934 -0.000003675 -0.000003377 0.000001940 0.000018145 -0.000011545 0.000006713 -0.000008761 -0.000000414 0.000001368 0.000027042 0.000021840 136.1064 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000137476 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30525.inp" -scrdir="/scratch/" chk=000137476-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 000137476 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000265 0.000072 0.108539 0.028641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.783811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.2460246056 154 352 154 45 45 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 33 33 33 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 0 136.1064 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496535 0.000000 2.396846 1.549026 0.000000 2.488930 1.556028 2.571657 0.000000 2.460645 1.555157 2.558480 2.594191 0.000000 2.939960 2.617794 1.546126 3.111469 3.972247 0.000000 3.155266 2.632348 3.986809 1.546897 3.089247 4.585169 0.000000 3.894263 2.637193 3.204456 3.178815 1.547236 4.667487 3.659261 0.000000 4.273194 3.968209 2.559175 4.580144 5.104621 1.544292 6.089708 5.618223 0.000000 4.491510 3.984865 5.130755 2.562363 4.566423 5.438375 1.544701 4.885777 6.908749 0.000000 5.017555 3.990042 4.604474 4.582451 2.563556 6.119584 4.730347 1.544553 6.987438 5.936769 0.000000 3.374113 2.177313 1.108226 2.850490 2.798964 2.179530 4.274073 2.860517 2.837925 5.296141 4.281574 0.000000 2.595886 2.155002 1.108646 3.506590 2.710890 2.170490 4.778519 3.469547 2.720680 6.055387 4.634859 1.782463 0.000000 2.642027 2.164927 2.797537 1.106680 3.520544 2.740454 2.166431 4.214076 4.234787 2.734590 5.654774 3.231292 3.781017 0.000000 3.435605 2.185702 2.754931 1.109224 2.938070 3.346967 2.176176 2.962273 4.629665 2.812375 4.414683 2.584969 3.771087 1.775606 0.000000 2.667401 2.182502 3.505610 2.851844 1.111162 4.778458 2.759184 2.170027 6.033904 4.262355 2.751809 3.836976 3.683078 3.795330 3.371874 0.000000 2.637930 2.163851 2.734751 3.524679 1.108364 4.169203 4.100206 2.181609 5.088786 5.609562 2.803098 3.091103 2.417723 4.311478 3.910442 1.773054 0.000000 2.514176 2.786190 2.168503 3.331063 4.211983 1.105187 4.612040 5.201857 2.186386 5.492417 6.595470 3.081783 2.554122 2.798827 3.874722 4.844254 4.334959 0.000000 3.449681 2.935231 2.190316 2.840174 4.365174 1.107718 4.302099 4.885624 2.174372 4.868847 6.412727 2.497575 3.091412 2.255610 2.902066 5.091049 4.801828 1.778915 0.000000 3.640161 2.928480 4.322507 2.192863 2.798979 5.213793 1.107728 3.088150 6.651620 2.177356 3.905101 4.454889 5.003163 3.090700 2.516968 2.293497 3.847190 5.348979 5.027936 0.000000 2.815558 2.850667 4.305412 2.191181 3.319643 4.826104 1.111040 4.247857 6.361322 2.172795 5.199604 4.827796 4.945934 2.554134 3.099307 2.776817 4.155920 4.600461 4.691479 1.777996 0.000000 4.228711 2.876309 3.582739 2.827377 2.188578 4.861817 3.127796 1.108218 5.924976 4.112493 2.177481 3.151227 4.128745 3.888777 2.378972 2.546588 3.100188 5.431299 4.828050 2.500982 3.936307 0.000000 4.239677 2.903086 2.892194 3.555814 2.186847 4.330901 4.386849 1.107057 5.024317 5.533489 2.175806 2.256225 3.093700 4.452661 3.156044 3.090851 2.528022 5.040582 4.595828 3.987882 5.028886 1.775102 0.000000 0.991330 2.036137 3.272329 2.684844 2.607890 3.867232 2.820404 4.078254 5.248661 4.179833 5.031450 4.148204 3.487717 2.945544 3.723072 2.380322 2.892780 3.406381 4.242055 3.244517 2.199312 4.328929 4.649627 0.000000 4.952788 4.805598 3.526596 5.223420 6.068553 2.203093 6.696637 6.628365 1.105716 7.355330 8.036508 3.837691 3.755794 4.671299 5.301439 6.936158 6.097726 2.547272 2.513309 7.376337 6.927047 6.850358 6.067658 5.897135 0.000000 4.344738 4.236605 2.828481 5.153588 5.189167 2.197243 6.608988 5.809018 1.106482 7.593400 7.042233 3.238409 2.533162 4.918333 5.312522 6.126489 4.934735 2.539668 3.101326 7.096606 6.766875 6.301586 5.204302 5.333728 1.786956 0.000000 4.933985 4.313616 2.818793 4.835950 5.280042 2.202538 6.381686 5.484949 1.107241 7.146795 6.825113 2.648823 3.043469 4.628507 4.630961 6.292816 5.313282 3.113441 2.551320 6.835067 6.817805 5.751155 4.727142 5.890670 1.787479 1.786371 0.000000 5.201218 4.823606 6.092857 3.530061 5.195013 6.472040 2.204991 5.505718 7.965171 1.105450 6.347005 6.280397 6.953471 3.764684 3.819078 4.682305 6.222379 6.454746 5.948578 2.517370 2.524137 4.721858 6.279046 4.711274 8.419129 8.607288 8.224995 0.000000 4.558074 4.264739 5.260238 2.828890 5.148246 5.251540 2.198302 5.632289 6.701906 1.106059 6.807875 5.537279 6.218432 2.544484 3.197207 4.933154 6.123154 5.188493 4.587694 3.103879 2.531351 4.936602 6.171572 4.322400 6.992765 7.441268 7.035576 1.788151 0.000000 5.108246 4.310928 5.261970 2.817859 4.828058 5.594252 2.196964 4.813183 6.960610 1.106450 5.879087 5.199255 6.255052 3.067420 2.614578 4.683485 5.918172 5.850891 4.911007 2.548999 3.101331 3.881929 5.347589 4.941555 7.419486 7.728043 7.032123 1.787543 1.785149 0.000000 5.986754 4.828377 5.287605 5.251603 3.530358 6.767982 5.417348 2.203798 7.534637 6.452738 1.105510 4.761528 5.377753 6.321286 4.873403 3.778017 3.814117 7.364260 6.973756 4.550800 6.024050 2.528058 2.517473 6.043997 8.582075 7.646449 7.222154 6.850876 7.368357 6.219853 0.000000 5.140955 4.299198 4.746865 5.195698 2.820453 6.292888 5.463150 2.198499 7.021718 6.788435 1.106333 4.518578 4.513246 6.211035 5.141564 3.093891 2.605876 6.717717 6.759145 4.723695 5.787916 3.104800 2.546354 5.212409 8.104831 6.903088 6.895534 7.222428 7.593462 6.818311 1.787270 0.000000 5.146400 4.290870 5.205177 4.730647 2.833982 6.677630 4.517194 2.199772 7.700040 5.687829 1.106500 5.030016 5.288825 5.824489 4.703389 2.564480 3.181021 7.026507 6.924260 3.558606 4.875578 2.540159 3.103879 4.943546 8.714192 7.774492 7.639410 5.915981 6.628676 5.735038 1.787150 1.785247 0.000000 C10H22O 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 0 136.1064 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9514810 0.6784770 0.4766835 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= 6105 NPrTT= 29700 LenC2= 5815 LenP2D= 19475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.04D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 152 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.475494244908 -468.578731983026 -0.103237738118 -468.829149148162 -0.250417165136 -468.833128749002 -0.003979600841 -468.838109940867 -0.004981191865 -468.838144434269 -0.000034493401 -468.838148211356 -0.000003777087 -468.838595803256 -0.000447591900 -468.838596506923 -0.000000703668 -468.838596513552 -0.000000006628 -468.838596530751 -0.000000017199 -468.838596531778 -0.000000001028 -468.838596531845 -0.000000000067 -468.838596531851 -0.000000000006 -468.838596531865 -0.000000000014 -468.838596532 15 4.662232768262e+02 -2.439883201481e+03 8.295753035176e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181816. IVT= 91876 IEndB= 91876 NGot= 939524096 MDV= 868204141 LenX= 868204141 LenY= 868179984 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= 11935 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73099433. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.90D-15 1.00D-09 XBig12= 9.30D+01 1.55D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.90D-15 1.00D-09 XBig12= 7.89D+00 4.31D-01. 99 vectors produced by pass 2 Test12= 4.90D-15 1.00D-09 XBig12= 1.50D-02 1.13D-02. 99 vectors produced by pass 3 Test12= 4.90D-15 1.00D-09 XBig12= 1.80D-06 9.34D-05. 31 vectors produced by pass 4 Test12= 4.90D-15 1.00D-09 XBig12= 4.13D-11 6.78D-07. 3 vectors produced by pass 5 Test12= 4.90D-15 1.00D-09 XBig12= 1.66D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 430 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.243 -0.660 114.790 -0.781 0.793 99.156 173.084 -1.367 167.007 1.339 3.461 171.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1457.500S 2017-07-11T23:24:51.000+02:00 -18.74366 -9.94687 -9.89539 -9.89218 -9.88701 -9.88556 -9.88380 -9.88237 -9.88013 -9.87646 -9.87225 -0.91056 -0.73244 -0.70131 -0.69611 -0.65446 -0.60728 -0.60175 -0.54308 -0.53104 -0.51544 -0.48479 -0.43780 -0.41363 -0.40973 -0.39429 -0.38330 -0.37835 -0.35992 -0.34672 -0.33983 -0.33414 -0.32442 -0.32218 -0.31840 -0.30593 -0.29703 -0.29352 -0.28674 -0.28323 -0.27660 -0.27058 -0.26201 -0.25079 -0.20545 0.04592 0.07409 0.08949 0.09186 0.10049 0.10690 0.11316 0.12423 0.13075 0.13439 0.14615 0.15139 0.15623 0.15708 0.16531 0.16906 0.17656 0.17893 0.17986 0.18319 0.18774 0.19396 0.20425 0.21255 0.21613 0.22225 0.22909 0.23289 0.24097 0.24760 0.25391 0.26535 0.27547 0.28306 0.29026 0.29638 0.29991 0.30491 0.31648 0.32909 0.33349 0.34274 0.35458 0.36071 0.37422 0.39631 0.41200 0.42144 0.42594 0.44601 0.45513 0.46130 0.48179 0.49905 0.50761 0.52200 0.57206 0.57543 0.60065 0.66272 0.68282 0.70522 0.73706 0.77225 0.84014 0.87492 0.88770 0.89667 0.92478 0.94645 0.95514 0.96349 0.99934 1.01435 1.02188 1.03388 1.05434 1.06356 1.07637 1.08351 1.08544 1.09458 1.11129 1.12515 1.13705 1.15328 1.18208 1.20637 1.21488 1.24123 1.26373 1.27429 1.30487 1.32715 1.42020 1.45792 1.47073 1.75869 22.46964 22.55027 22.56815 22.60565 22.64958 22.65996 22.67161 22.68241 22.68884 22.70441 41.56412 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.474563 0.378533 -0.421996 -0.467242 -0.462026 -0.390826 -0.377991 -0.386527 -0.704977 -0.696647 -0.693311 0.195976 0.202608 0.224538 0.191782 0.184403 0.215347 0.241752 0.197850 0.212529 0.179644 0.208138 0.212561 0.318748 0.215146 0.212776 0.203506 0.217233 0.213934 0.210269 0.217033 0.213270 0.208531 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.155815 0.378533 -0.023413 -0.050922 -0.062275 0.048776 0.014181 0.034171 -0.073549 -0.055210 -0.054477 0.00000 -6.89062175e-01 3.39867055e-02 -3.30898293e-01 1.24243104e+02 -6.60065941e-01 1.14790248e+02 -7.81123480e-01 7.92835920e-01 9.91557810e+01 -23.0924 -0.0007 -0.0007 -0.0004 4.7537 20.4781 64.5839 68.7219 74.9201 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 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 64.0796 68.6529 74.6360 76.7795 98.3898 104.8972 149.2078 192.7843 209.5277 231.5037 236.2569 240.8402 255.8178 291.7003 309.7980 324.4022 342.0426 349.6913 444.6009 510.8939 582.3940 734.6887 739.7151 743.3943 758.8885 836.1645 844.5775 871.0184 901.4234 905.2462 910.9740 954.6560 997.9340 1023.0181 1051.6766 1054.1230 1062.7999 1080.9648 1097.5043 1110.0607 1132.8581 1159.4481 1189.6450 1229.5474 1238.7375 1246.9201 1265.1964 1288.0877 1292.3623 1302.8540 1306.0628 1309.6780 1329.5771 1352.9506 1359.9159 1371.8362 1387.1664 1390.5215 1391.2836 1446.9638 1457.4431 1467.0335 1470.9664 1476.1098 1476.3081 1476.5942 1476.9756 1478.7702 1485.0816 1486.8951 1488.8896 2952.0918 2958.0081 2967.6683 2971.3134 2971.7292 2973.5034 2976.7657 2982.6190 2986.4258 3007.2314 3011.1160 3025.9782 3037.0219 3042.6246 3046.8702 3068.9472 3069.9150 3070.7473 3071.9536 3074.5137 3074.9364 3549.7080 3.0644 1.7201 1.7387 2.7905 2.0401 1.9923 2.5949 2.9481 1.7108 1.1614 1.1954 1.2614 1.1477 3.0863 2.8899 2.9191 2.4454 3.0134 3.0788 2.7113 3.2325 1.2850 1.1546 1.1566 2.3206 1.6708 1.3638 1.3650 1.5825 1.7461 1.7768 1.9164 1.7834 2.3007 2.5991 2.1635 1.8707 1.8138 2.0179 2.1838 1.6899 2.1363 2.5520 1.3695 1.4100 1.3114 1.2530 1.2130 1.2176 1.1535 1.3596 1.2444 1.4383 1.4995 1.4860 1.6982 1.2176 1.2124 1.2264 1.0821 1.0736 1.0706 1.0735 1.0466 1.0446 1.0441 1.0502 1.0452 1.0676 1.0829 1.0886 1.0620 1.0626 1.0386 1.0559 1.0366 1.0379 1.0588 1.0602 1.0642 1.0955 1.0959 1.0963 1.1013 1.1001 1.0998 1.0989 1.1003 1.1008 1.0995 1.1010 1.1008 1.0655 0.0074 0.0048 0.0057 0.0097 0.0116 0.0129 0.0340 0.0646 0.0443 0.0367 0.0393 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