Gaussian 09 GINC-KIMIK2019 CBGUSER 000130161 EM64L-G09RevD.01 4-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 200.14859999999993 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s5;s6;s1;s2;s7;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1389.inp" -scrdir="/scratch/" chk=000130161.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 000130161 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 9 4 10 4 5 6 17 18 7 19 20 8 21 22 11 23 24 12 25 26 13 14 27 15 16 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.4339 1.4197 1.4337 1.4214 1.5543 1.5483 1.5484 1.0985 1.0948 1.5311 1.0967 1.0975 1.5324 1.0961 1.0975 1.5219 1.0945 1.0958 1.5208 1.0945 1.0962 1.5211 1.521 1.0961 1.5212 1.521 1.097 1.0945 1.0947 1.0948 1.0945 1.0946 1.0945 1.0941 1.0954 1.0956 1.0945 1.0943 1.0956 1.0942 1.0953 1.0956 1.0944 1.0946 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 4 4 4 4 4 5 5 6 1 1 1 2 2 3 3 3 3 7 7 19 3 3 3 8 8 21 5 5 5 11 11 23 6 6 6 12 12 25 1 1 1 13 13 14 2 2 2 15 15 16 7 7 7 29 29 30 8 8 8 32 32 33 9 9 9 35 35 36 9 9 9 38 38 39 10 10 10 41 41 42 10 10 10 44 44 45 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 10 5 6 17 6 17 17 2 3 18 3 18 18 7 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 14 27 14 27 27 15 16 28 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 113.1755 112.9353 112.35 110.4585 107.283 113.541 105.7415 107.0145 111.0615 107.8294 108.8378 108.0872 110.3823 110.6139 114.9458 109.3357 109.0416 107.9215 108.8148 106.4437 116.174 108.7295 109.4507 106.8938 109.0921 106.0035 111.2172 110.5442 109.8784 108.1277 109.3932 107.5899 113.5189 110.1853 109.3529 107.3913 109.0433 107.1384 109.2169 109.2272 111.0077 111.8792 106.7933 108.71 109.2123 109.2236 110.5897 111.8707 107.1103 108.8227 110.2314 111.0202 111.0132 108.0469 108.0878 108.3345 110.8907 110.8683 110.3627 108.2952 108.1466 108.1793 111.45 110.3299 110.8864 108.6405 108.7062 106.6786 111.2233 111.249 110.8419 108.0571 108.6169 106.6859 111.432 110.338 110.8958 108.6238 108.7282 106.6742 111.2006 111.2963 110.8272 108.1526 108.5541 106.6428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 9 9 9 4 4 4 10 10 10 4 4 4 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 4 5 5 5 17 17 17 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 1 14 14 14 27 27 27 1 1 1 13 13 13 27 27 27 2 2 2 16 16 16 28 28 28 2 2 2 15 15 15 28 28 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 9 9 9 4 4 4 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 3 18 13 14 27 1 3 18 15 16 28 1 2 18 1 2 18 1 2 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -63.0602 178.689 58.6564 148.6671 -88.6817 31.1762 152.0079 -89.8972 31.1976 148.6726 -88.6919 31.0441 69.1409 -51.0028 -171.9536 -58.7603 -178.904 60.1452 -175.0656 64.7908 -56.1601 176.1137 54.5878 -61.4184 -57.6335 -179.1594 64.8345 59.3937 -62.1322 -178.1383 -55.6968 -176.2643 68.3653 177.0574 56.4899 -58.8805 60.7755 -59.792 -175.1624 -177.2317 62.6412 -55.9578 -54.9402 -175.0672 66.3338 60.1783 -59.9487 -178.5477 -177.4257 62.0898 -55.4195 -55.8788 -176.3633 66.1274 58.3274 -62.1571 -179.6664 -179.7589 60.5499 -60.0211 -58.2114 -177.9027 61.5264 58.6837 -61.0075 178.4215 60.3618 -59.9758 -179.8202 -177.5882 62.0742 -57.7702 -61.8164 177.846 58.0016 -179.5572 -58.7733 59.1946 59.3924 -179.8238 -61.8559 -59.4412 61.3427 179.3106 -176.8808 62.6029 -55.9309 -55.8364 -176.3527 65.1135 61.8558 -58.6605 -177.1944 -179.7015 -58.9452 59.0282 59.2613 -179.9824 -62.009 -59.904 60.8523 178.8257 -178.1288 61.2168 -57.284 -57.0981 -177.7524 63.7467 61.0511 -59.6033 -178.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 276 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 46 46 46 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= 12246 NPrTT= 59766 LenC2= 11358 LenP2D= 35756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.08D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00253 0.00321 0.00352 0.00436 0.00464 0.00482 0.00486 0.00487 0.00488 0.00491 0.01122 0.01251 0.01296 0.01416 0.03266 0.03327 0.03530 0.03593 0.03596 0.04148 0.04359 0.04716 0.04760 0.04846 0.04860 0.04954 0.05016 0.05061 0.05318 0.05510 0.05526 0.05559 0.05565 0.05601 0.05627 0.05638 0.05664 0.05682 0.05714 0.05719 0.05761 0.05836 0.07033 0.07521 0.07692 0.08328 0.08368 0.08522 0.08870 0.09614 0.12181 0.12244 0.12335 0.12586 0.15117 0.15739 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16019 0.16023 0.16066 0.16235 0.16570 0.16726 0.18012 0.18397 0.19022 0.19492 0.19632 0.20368 0.21733 0.21873 0.22378 0.24371 0.24761 0.26041 0.27616 0.28550 0.29092 0.29676 0.29911 0.30016 0.30226 0.30261 0.30327 0.30465 0.30746 0.33775 0.33889 0.33984 0.33997 0.34025 0.34099 0.34115 0.34144 0.34160 0.34170 0.34173 0.34175 0.34192 0.34201 0.34221 0.34250 0.34266 0.34273 0.34285 0.34290 0.34293 0.34298 0.34301 0.34307 0.34328 0.34337 0.34402 0.34479 0.34669 0.34832 0.36670 0.40601 0.41409 0.42366 RFO step: Lambda=-3.44531927D-08. 1 2 3 0.00112763 0.00000104 0.00000000 0.00000086 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.71953 2.81596 2.80086 2.80889 2.92153 2.93331 2.93513 2.10458 2.10730 2.92144 2.09172 2.09266 2.92485 2.09487 2.09296 2.91896 2.09522 2.09784 2.91862 2.09508 2.09785 2.89552 2.91179 2.09410 2.89927 2.91360 2.10296 2.08994 2.09076 2.09090 2.09101 2.09070 2.08962 2.08899 2.08445 2.08808 2.09015 2.08955 2.08777 2.08897 2.08509 2.08744 2.09023 2.08937 2.08790 2.01846 2.00061 1.93680 1.94536 1.84247 1.95897 1.88597 1.88886 1.89131 1.88107 1.93883 1.93530 1.88106 1.93625 1.98606 1.89150 1.90197 1.90227 1.91784 1.85985 2.01392 1.89211 1.89133 1.88561 1.91213 1.86300 1.96084 1.92551 1.90486 1.90454 1.90961 1.85545 1.96052 1.92182 1.90863 1.90012 1.91054 1.85942 1.83701 1.92773 1.87827 1.96887 1.91859 1.92929 1.84552 1.93294 1.90033 1.96478 1.90793 1.91055 1.94895 1.93449 1.93503 1.88370 1.88273 1.87623 1.93581 1.93480 1.94833 1.87726 1.88252 1.88241 1.93177 1.92297 1.92488 1.89956 1.89401 1.88978 1.92674 1.95131 1.92367 1.87835 1.89344 1.88863 1.93324 1.92914 1.91928 1.90025 1.89424 1.88669 1.93135 1.94614 1.91974 1.88221 1.89291 1.88999 -1.15054 3.03722 0.91269 2.76408 -1.38910 0.71840 2.56044 -1.66155 0.46081 2.69321 -1.45672 0.64486 1.02811 -1.03930 -3.12895 -1.16907 3.04671 0.95706 3.06721 0.99980 -1.08985 2.79625 0.67717 -1.34015 -1.29737 2.86674 0.84942 0.78402 -1.33505 2.93081 -1.11026 3.05621 1.04048 2.98804 0.87133 -1.14440 0.90835 -1.20837 3.05909 -3.13410 1.01972 -1.01285 -1.02103 3.13280 1.10022 1.01100 -1.11836 3.13225 -3.01989 1.14244 -0.89504 -0.89967 -3.02052 1.22518 1.12359 -0.99726 -3.03474 3.13069 1.02980 -1.05247 -1.01126 -3.11216 1.08877 1.01216 -1.08874 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0.00043 0.00049 0.00050 0.00052 0.00058 -0.00081 -0.00088 -0.00080 -0.00074 -0.00081 -0.00073 -0.00078 -0.00085 -0.00077 -0.00041 -0.00040 -0.00035 -0.00044 -0.00044 -0.00039 -0.00051 -0.00051 -0.00046 -0.00036 -0.00028 -0.00036 -0.00028 -0.00020 -0.00028 -0.00033 -0.00025 -0.00032 0.00039 0.00035 0.00042 0.00045 0.00042 0.00048 0.00038 0.00034 0.00041 0.00051 0.00047 0.00048 0.00046 0.00043 0.00044 0.00055 0.00051 0.00052 0.00028 0.00027 0.00032 0.00036 0.00035 0.00040 0.00030 0.00029 0.00033 -0.00004 -0.00001 -0.00004 -0.00005 -0.00002 -0.00006 0.00007 0.00009 0.00006 2.71966 2.81609 2.80082 2.80908 2.92150 2.93336 2.93514 2.10456 2.10729 2.92136 2.09171 2.09264 2.92486 2.09483 2.09297 2.91892 2.09524 2.09784 2.91861 2.09507 2.09781 2.89551 2.91189 2.09408 2.89925 2.91367 2.10292 2.08990 2.09076 2.09088 2.09099 2.09068 2.08959 2.08899 2.08440 2.08804 2.09012 2.08950 2.08773 2.08897 2.08505 2.08741 2.09022 2.08931 2.08786 2.01845 2.00059 1.93681 1.94534 1.84251 1.95899 1.88587 1.88890 1.89138 1.88112 1.93861 1.93527 1.88121 1.93623 1.98600 1.89149 1.90189 1.90232 1.91793 1.85986 2.01385 1.89219 1.89131 1.88564 1.91219 1.86293 1.96084 1.92549 1.90493 1.90453 1.90964 1.85538 1.96048 1.92188 1.90860 1.90017 1.91059 1.85934 1.83698 1.92766 1.87826 1.96892 1.91862 1.92930 1.84554 1.93285 1.90029 1.96481 1.90801 1.91054 1.94897 1.93443 1.93506 1.88372 1.88274 1.87621 1.93571 1.93480 1.94840 1.87725 1.88253 1.88242 1.93177 1.92290 1.92488 1.89956 1.89398 1.88986 1.92678 1.95123 1.92351 1.87840 1.89348 1.88875 1.93325 1.92907 1.91925 1.90027 1.89422 1.88677 1.93131 1.94605 1.91966 1.88226 1.89297 1.89011 -1.15095 3.03679 0.91239 2.76423 -1.38895 0.71852 2.56058 -1.66131 0.46109 2.69297 -1.45696 0.64453 1.02802 -1.03949 -3.12928 -1.16917 3.04650 0.95670 3.06704 0.99952 -1.09027 2.79528 0.67618 -1.34110 -1.29833 2.86575 0.84847 0.78306 -1.33604 2.92986 -1.11191 3.05452 1.03885 2.98638 0.86961 -1.14606 0.90677 -1.21000 3.05752 -3.13368 1.02017 -1.01235 -1.02062 3.13323 1.10071 1.01149 -1.11784 3.13283 -3.02070 1.14156 -0.89584 -0.90041 -3.02133 1.22446 1.12282 -0.99811 -3.03550 3.13028 1.02939 -1.05282 -1.01171 -3.11260 1.08838 1.01164 -1.08925 3.11173 1.05390 -1.03028 -3.12940 -3.09600 1.10300 -0.99611 -1.06983 3.12918 1.03006 -3.13321 -1.03143 1.05387 1.04691 -3.13449 -1.04919 -1.11512 0.98666 3.07197 3.13339 1.04292 -1.05842 -1.09946 3.09325 0.99191 1.05666 -1.03381 -3.13515 3.12661 -1.04887 1.03292 1.01396 3.12166 -1.07973 -1.11333 0.99437 3.07617 3.11722 1.02225 -1.07481 -1.10401 3.08420 0.98715 1.02184 -1.07313 3.11300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000008 0.006225 0.001128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.030387e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 9 4 10 4 5 6 17 18 7 19 20 8 21 22 11 23 24 12 25 26 13 14 27 15 16 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.4391 1.4901 1.4822 1.4864 1.546 1.5522 1.5532 1.1137 1.1151 1.546 1.1069 1.1074 1.5478 1.1086 1.1075 1.5446 1.1087 1.1101 1.5445 1.1087 1.1101 1.5322 1.5409 1.1082 1.5342 1.5418 1.1128 1.1059 1.1064 1.1065 1.1065 1.1064 1.1058 1.1054 1.103 1.105 1.1061 1.1057 1.1048 1.1054 1.1034 1.1046 1.1061 1.1056 1.1049 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 4 4 4 4 4 5 5 6 1 1 1 2 2 3 3 3 3 7 7 19 3 3 3 8 8 21 5 5 5 11 11 23 6 6 6 12 12 25 1 1 1 13 13 14 2 2 2 15 15 16 7 7 7 29 29 30 8 8 8 32 32 33 9 9 9 35 35 36 9 9 9 38 38 39 10 10 10 41 41 42 10 10 10 44 44 45 1 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 10 5 6 17 6 17 17 2 3 18 3 18 18 7 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 14 27 14 27 27 15 16 28 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.6493 114.6265 110.9705 111.4607 105.5658 112.2407 108.058 108.224 108.3638 107.7773 111.0869 110.8847 107.7765 110.9391 113.7927 108.3748 108.9747 108.9918 109.8842 106.5617 115.3894 108.4097 108.3653 108.0377 109.5569 106.7423 112.348 110.3238 109.1403 109.1221 109.4128 106.3095 112.3296 110.1122 109.3567 108.8691 109.4661 106.5371 105.2528 110.4505 107.6171 112.8081 109.927 110.5402 105.7403 110.7494 108.8808 112.5739 109.3164 109.4666 111.6667 110.838 110.8691 107.928 107.8723 107.5001 110.9138 110.8557 111.6309 107.5592 107.8605 107.8539 110.6822 110.1781 110.2875 108.8366 108.5189 108.2763 110.3943 111.8019 110.218 107.6213 108.4859 108.2107 110.7667 110.5316 109.9664 108.876 108.5317 108.0992 110.6582 111.5056 109.9928 107.8425 108.456 108.2885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 9 9 9 4 4 4 10 10 10 4 4 4 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 4 5 5 5 17 17 17 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 1 14 14 14 27 27 27 1 1 1 13 13 13 27 27 27 2 2 2 16 16 16 28 28 28 2 2 2 15 15 15 28 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 9 9 9 4 4 4 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 3 18 13 14 27 1 3 18 15 16 28 1 2 18 1 2 18 1 2 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -65.9213 174.0201 52.2934 158.3704 -79.5897 41.1612 146.7022 -95.1997 26.4024 154.3093 -83.4639 36.9475 58.9062 -59.5476 -179.2755 -66.9825 174.5636 54.8357 175.738 57.2842 -62.4437 160.2131 38.7989 -76.7849 -74.3338 164.2519 48.6681 44.9212 -76.493 167.9232 -63.6132 175.1078 59.6151 171.2023 49.9234 -65.5694 52.0445 -69.2344 175.2728 -179.5708 58.4259 -58.0321 -58.5006 179.4962 63.0382 57.9259 -64.0773 179.4647 -173.0271 65.457 -51.2819 -51.5474 -173.0633 70.1978 64.3771 -57.1388 -173.8777 179.3753 59.0029 -60.3018 -57.9411 -178.3135 62.3818 57.9922 -62.3801 178.3151 60.405 -59.0145 -179.2807 -177.3714 63.2092 -57.0571 -61.2778 179.3028 59.0365 -179.542 -59.1169 60.3586 59.9575 -179.6174 -60.1419 -63.9132 56.512 175.9874 179.5008 59.7277 -60.6704 -63.0213 177.2056 56.8075 60.5104 -59.2626 -179.6607 179.1254 -60.1118 59.1641 58.0748 178.8376 -61.8866 -63.8061 56.9567 176.2325 178.6054 58.5709 -61.5794 -63.2524 176.7132 56.5628 58.5434 -61.491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:11,12,13,14,15,16,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s5;s6;s1;s2;s7;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364208 0.000000 2.415973 2.419761 0.000000 1.433943 1.433744 1.554314 0.000000 3.031407 2.854938 1.548330 2.577497 0.000000 2.887589 3.790915 1.548447 2.548736 2.590399 0.000000 4.448665 4.275349 2.596372 3.966455 1.531067 3.121339 0.000000 3.492606 4.401942 2.615219 3.068346 3.985862 1.532427 4.541287 0.000000 1.419707 2.863720 3.721288 2.382041 4.336995 4.195911 5.809296 4.486951 0.000000 3.586455 1.421414 3.160958 2.379996 3.801370 4.504827 4.996117 4.814661 3.918177 0.000000 5.400781 5.128577 3.929655 5.092350 2.519321 4.542480 1.521915 6.014726 6.667011 5.913864 0.000000 4.637479 5.873760 3.963926 4.494734 5.141077 2.553624 5.441836 1.520763 5.560136 6.333057 6.864637 0.000000 2.398131 3.917520 4.756897 3.634464 4.977278 5.174216 6.398777 5.675579 1.521134 5.117760 6.988053 6.586151 0.000000 2.398158 3.929070 4.418604 3.144507 5.374542 4.490786 6.749137 4.279823 1.520981 4.681162 7.787518 5.122370 2.520233 0.000000 4.760520 2.399456 4.074350 3.633323 4.240085 5.559206 5.217977 6.073529 5.125172 1.521164 5.836244 7.588809 6.103754 6.074690 0.000000 4.069337 2.399514 4.312955 3.142398 5.129134 5.442822 6.418996 5.433629 3.884619 1.521032 7.359580 6.887570 5.118755 4.349524 2.520174 0.000000 3.346341 2.673824 1.098540 2.153424 2.127679 2.144753 2.785874 2.839988 4.516947 2.905296 4.165042 4.227469 5.676167 5.116135 3.681983 4.162678 0.000000 2.066027 2.085058 2.193756 1.094764 3.521340 2.798196 4.773054 2.725660 2.621939 2.465852 6.021772 4.160928 4.085675 2.855668 3.930865 2.838633 2.467472 0.000000 3.385210 2.461385 2.173600 2.770543 1.096700 3.524810 2.140163 4.780877 4.484128 3.302900 2.693330 6.060554 5.097540 5.675601 3.416941 4.699247 2.459220 3.743450 0.000000 2.717700 3.195454 2.170392 2.820117 1.097488 2.865978 2.152323 4.307626 3.978522 4.400162 2.749418 5.323788 4.321413 5.100837 4.917520 5.569265 3.040791 3.844058 1.757456 0.000000 3.897812 4.577224 2.165446 3.490983 2.794629 1.096116 2.737874 2.127452 5.250768 5.199354 4.173927 2.728472 6.149210 5.580576 6.074682 6.277929 2.453652 3.778429 3.789428 3.190107 0.000000 2.615232 4.127353 2.175760 2.849236 2.824899 1.097482 3.439479 2.157080 3.896157 5.089550 4.660002 2.782566 4.617842 4.211979 6.162799 5.936786 3.055739 3.240259 3.821833 2.662579 1.751925 0.000000 4.628399 4.933291 2.880021 4.326552 2.172185 2.820291 1.094545 4.228056 6.038747 5.716008 2.133270 4.854610 6.597924 6.818226 6.129462 7.058734 3.197563 5.040577 3.056936 2.492434 2.187229 3.002328 0.000000 5.016440 4.460245 2.819517 4.243739 2.164664 3.415128 1.095761 4.620506 6.352414 4.874215 2.150444 5.567600 7.119475 7.210759 4.979624 6.343927 2.563539 4.896770 2.511995 3.062379 2.917083 4.016467 1.767376 0.000000 3.016281 4.110862 2.893818 2.751932 4.334604 2.168798 5.183640 1.094479 3.732078 4.540487 6.601168 2.122639 4.996848 3.296557 5.943986 4.885783 3.244871 2.173869 5.010954 4.533073 3.045071 2.506853 4.986655 5.342587 0.000000 4.145209 4.494773 2.831803 3.359283 4.260019 2.159472 4.700042 1.096193 5.101208 4.588795 6.217945 2.145278 6.412596 4.918758 5.771329 5.231213 2.616930 2.870943 4.919556 4.817329 2.488868 3.061703 4.513875 4.520930 1.762559 0.000000 2.081493 2.421609 3.975613 2.475196 4.562718 4.756360 6.085023 5.023121 1.096062 3.273367 6.895909 6.249852 2.116272 2.141090 4.399538 3.022688 4.584329 2.654074 4.458519 4.370073 5.790449 4.655506 6.484502 6.514369 4.270890 5.444206 0.000000 3.860757 2.078624 2.862485 2.464179 3.768642 4.052707 4.759184 4.194151 4.410628 1.097040 5.862711 5.694415 5.737472 4.952808 2.121175 2.143309 2.295581 2.307000 3.472473 4.536780 4.641766 4.826107 5.390013 4.463562 4.066563 3.770667 3.956258 0.000000 6.382014 6.128742 4.745570 6.033719 3.471045 5.170091 2.160167 6.590674 7.688532 6.818570 1.094531 7.295886 8.025818 8.745854 6.687650 8.294572 4.860415 6.901008 3.704562 3.747911 4.595889 5.329588 2.456257 2.479211 7.295657 6.733995 7.946273 6.662090 0.000000 5.628647 4.932253 4.222130 5.201648 2.782348 5.136262 2.170181 6.560608 6.784826 5.603175 1.094665 7.569371 7.108019 8.010539 5.266204 7.061970 4.336356 6.153186 2.500303 3.124204 4.896029 5.338223 3.055510 2.505950 7.058490 6.670110 6.845602 5.664071 1.771623 0.000000 5.266114 5.349804 4.247514 5.251800 2.778076 4.744230 2.170162 6.271649 6.472071 6.336547 1.094756 7.042714 6.566645 7.637175 6.357275 7.695699 4.726452 6.249563 3.041598 2.555167 4.485581 4.604896 2.489571 3.068422 6.772590 6.648309 6.798666 6.406904 1.772155 1.775029 0.000000 5.349200 6.416955 4.263379 5.104045 5.266571 2.821762 5.251867 2.167448 6.413238 6.844109 6.644931 1.094538 7.399371 6.121314 7.970107 7.562511 4.403605 4.887100 6.230590 5.530223 2.547111 3.149982 4.546260 5.290525 3.046350 2.503122 7.081513 6.125905 6.919035 7.421210 6.894042 0.000000 4.506983 6.130105 4.286873 4.704499 5.307237 2.818470 5.674222 2.167213 5.364096 6.790095 6.988567 1.094598 6.187351 4.893983 8.073411 7.306219 4.788554 4.494170 6.281006 5.262931 3.089387 2.600999 5.005839 5.995594 2.478753 3.063230 6.199687 6.294227 7.453817 7.753394 6.996460 1.774357 0.000000 5.298921 6.455028 4.769060 5.102109 6.070250 3.496618 6.430364 2.160749 6.036799 6.756789 7.885390 1.094450 7.141996 5.356451 8.077017 7.124282 4.914843 4.556072 6.922492 6.295816 3.731295 3.780545 5.894555 6.468344 2.442910 2.470623 6.672157 6.067265 8.318149 8.545485 8.100392 1.772573 1.772988 0.000000 3.357001 4.624562 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4.090179 0.000000 6.373530 6.145270 4.793990 6.037273 3.534901 5.336813 2.206918 6.674563 7.762877 6.986891 1.105949 7.414657 8.042975 8.824403 6.916618 8.455266 4.844611 6.940030 3.806067 3.823102 4.716754 5.688401 2.524966 2.530473 7.430155 6.668837 7.972309 6.823685 0.000000 5.402120 4.961096 4.274569 5.155862 2.823420 5.229147 2.196786 6.633178 6.639966 5.906045 1.106384 7.646257 6.839960 7.886669 5.704103 7.324972 4.442697 6.177246 2.592822 3.147134 4.966979 5.483975 3.102996 2.546516 7.159726 6.684549 6.704257 6.003542 1.788997 0.000000 5.287926 5.605221 4.286494 5.337066 2.834152 4.744474 2.197235 6.252326 6.613559 6.747890 1.106456 6.978428 6.649631 7.722350 6.900760 8.069754 4.742878 6.335047 3.160672 2.614998 4.310149 4.760118 2.541922 3.107249 6.867669 6.529712 6.965005 6.756436 1.788423 1.784534 0.000000 5.616322 6.497856 4.254729 5.184996 5.206832 2.836321 5.295185 2.197687 6.716302 6.930968 6.620398 1.106512 7.632428 6.423619 8.094450 7.617681 4.376987 4.967033 6.215057 5.305881 2.535326 3.242277 4.491444 5.540678 3.100997 2.541148 7.369748 6.187200 6.974414 7.457519 6.707912 0.000000 4.862458 6.276872 4.316971 4.818480 5.322113 2.824404 5.852363 2.196829 5.715474 6.883294 7.113384 1.106351 6.508851 5.194774 8.215787 7.314595 4.788505 4.532932 6.263157 5.155456 3.046943 2.657721 5.205277 6.298120 2.543118 3.107529 6.527191 6.343921 7.682010 7.861428 7.008939 1.785228 0.000000 5.718843 6.595232 4.814197 5.269717 6.088242 3.535781 6.502885 2.206181 6.497797 6.819963 7.928791 1.105779 7.570782 5.832295 8.157436 7.159286 4.905286 4.696096 6.956573 6.219012 3.757800 3.850876 5.887729 6.659506 2.514635 2.537109 7.108572 6.073404 8.409235 8.634598 8.047843 1.788197 1.787991 0.000000 3.386412 4.814473 5.789898 4.591125 5.959617 6.224231 7.479762 6.798524 2.183173 5.867831 8.005970 7.734402 1.105447 2.822495 6.771932 5.569041 6.667875 4.891433 5.710619 5.481926 7.154927 5.562334 7.925332 8.053266 6.119024 7.519619 2.549312 6.581104 9.107389 7.842117 7.708856 8.535216 7.311542 8.315447 0.000000 2.631090 3.926164 4.783771 3.844031 4.567495 5.446724 6.024603 6.369859 2.174962 5.237823 6.366677 7.421294 1.103042 3.511516 5.933411 5.407734 5.691944 4.526483 4.211100 4.055208 6.233119 4.854371 6.580328 6.647002 5.940709 7.025925 2.492585 5.960238 7.471326 6.134778 6.061770 8.043952 7.091461 8.178698 1.796136 0.000000 2.644095 4.728117 4.894418 4.071140 4.965284 5.034102 6.403192 5.783139 2.177796 6.000675 6.927111 6.540991 1.104962 2.817689 7.010733 6.061553 5.924458 4.513233 5.000169 4.266468 5.848962 4.188766 6.676109 7.138423 5.293367 6.645412 3.093830 6.496520 7.996050 6.970399 6.492653 7.240053 5.998688 7.253942 1.794123 1.789437 0.000000 3.450609 4.693358 5.492290 4.145305 6.323679 5.645568 7.821605 5.589834 2.187560 5.267092 8.785194 6.448919 2.844803 1.106062 6.557912 4.557375 6.167431 3.794397 6.300484 6.113231 6.728474 5.179269 8.088102 8.200810 4.622214 6.236287 2.540113 5.703497 9.823467 8.792560 8.684470 7.443083 6.145536 6.718497 2.659710 3.844603 3.219970 0.000000 2.769461 3.758508 4.181770 2.939067 5.319118 4.261287 6.704899 3.972044 2.205103 4.164666 7.878129 4.958258 3.524948 1.105744 5.631910 3.659652 4.707648 2.263412 5.448016 5.321950 5.366551 4.048498 6.886825 6.958729 2.958065 4.513787 2.553235 4.318119 8.838367 7.991633 7.925829 5.952068 4.874286 5.189538 3.848498 4.359368 3.819429 1.785082 0.000000 2.752452 4.662006 4.598545 3.623038 5.435980 4.354478 6.842453 4.371887 2.184367 5.487722 7.843954 5.015180 2.792839 1.104801 6.871015 5.219214 5.427365 3.373388 5.701569 5.072029 5.370058 3.699979 6.911712 7.359598 3.536953 5.232382 3.105826 5.689392 8.835818 8.053027 7.641224 5.970686 4.546204 5.414816 3.143587 3.803301 2.597985 1.794121 1.790755 0.000000 5.731472 3.390936 5.168558 4.609232 5.624837 6.537086 6.251910 6.734910 6.020302 2.185981 7.100562 8.252026 7.156859 6.740871 1.105438 2.807027 4.578454 4.668852 4.964021 6.525745 7.119671 7.187131 7.048874 5.619863 6.527662 6.232981 5.197111 2.544939 7.731620 6.615513 7.869753 8.653440 8.862903 8.603323 7.648559 6.942571 7.980466 7.205245 6.230209 7.629811 0.000000 4.933697 2.654092 4.052191 3.858968 4.134751 5.546165 4.622961 6.105120 5.577162 2.181455 5.342223 7.611219 6.552969 6.554003 1.103385 3.514494 3.520864 4.303167 3.403008 5.080953 5.973799 6.183947 5.520010 4.016934 6.116600 5.698899 4.945712 2.495631 5.973369 4.824828 6.137870 7.869646 8.166634 8.165193 7.240654 6.170753 7.255966 7.207935 6.199712 7.289001 1.796848 0.000000 4.872948 2.638102 4.868525 4.106046 4.995467 6.354023 5.859741 6.865782 5.038431 2.175189 6.475636 8.407989 5.906443 6.064806 1.104623 2.824568 4.634625 4.480831 4.110586 5.710649 6.999495 6.772786 6.786358 5.487011 6.604964 6.631885 4.147824 3.090802 7.261700 5.845786 7.084214 8.855595 8.824233 8.919064 6.365134 5.518961 6.803577 6.479121 5.841245 6.965140 1.793985 1.787439 0.000000 5.146486 3.453194 5.257433 4.181968 6.230532 6.261575 7.243889 6.016828 4.964314 2.191791 8.363564 7.441217 6.317772 5.140220 2.848463 1.106105 4.912132 3.686423 5.814175 6.910996 7.129077 6.747326 7.823323 6.852798 5.414150 5.676144 4.151479 2.518334 9.150897 8.086215 8.924908 8.130809 7.950489 7.565469 6.593901 6.503694 7.136736 5.387492 4.443768 6.117133 2.648638 3.844026 3.240142 0.000000 3.705991 2.760152 4.311128 2.986147 5.412412 5.097525 6.646162 4.854967 3.386591 2.202157 7.821535 6.227394 4.832744 3.371461 3.522312 1.105649 4.299301 2.324360 5.166488 5.878339 6.100296 5.380019 7.109692 6.508941 4.078317 4.809988 2.767151 2.549870 8.711360 7.681633 8.196554 7.040499 6.560729 6.409418 5.138071 5.217175 5.554547 3.699630 2.662543 4.334413 3.837917 4.361976 3.818643 1.787558 0.000000 4.263916 2.760453 5.051228 3.709786 5.741123 6.178403 6.974390 6.276519 3.798538 2.182379 7.894082 7.734639 4.927075 4.315731 2.785079 1.104872 5.039882 3.545287 5.155306 6.228606 7.113714 6.418208 7.667932 6.798279 5.623446 6.213633 2.785048 3.098851 8.809598 7.505991 8.303492 8.463404 8.033705 8.042524 5.106831 5.009448 5.877329 4.453294 3.985323 5.375330 3.112443 3.804653 2.599142 1.793875 1.791614 0.000000 0.4050481 0.3373621 0.2790114 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= 215 216 216 217 217 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 12246 NPrTT= 59766 LenC2= 11304 LenP2D= 35409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.25D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 216 216 217 217 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -700.460165140096 -700.619091524492 -0.158926384396 -700.953240157544 -0.334148633053 -700.956374677200 -0.003134519656 -700.961232428432 -0.004857751232 -700.961329126937 -0.000096698505 -700.961334683119 -0.000005556182 -700.961638758065 -0.000304074946 -700.961639115465 -0.000000357400 -700.961639212339 -0.000000096875 -700.961639297695 -0.000000085355 -700.961639302693 -0.000000004999 -700.961639303013 -0.000000000320 -700.961639303020 -0.000000000008 -700.961639303028 -0.000000000008 -700.961639303 15 6.981992068609e+02 -4.165069664469e+03 1.499172280931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063507. IVT= 166482 IEndB= 166482 NGot= 939524096 MDV= 643857410 LenX= 643857410 LenY= 643808569 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.42002736e-01 -1.01911554e-01 -7.88240970e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028917147 -0.011756307 0.002013688 -0.001509054 -0.003722422 0.028496479 -0.000137136 0.010127769 0.001773298 0.032374046 0.009289597 0.005468347 -0.003526467 0.006556140 0.000323936 0.003350422 -0.001137278 0.002505495 -0.004081662 0.002751025 0.000759392 -0.004262583 -0.004717341 0.001366206 -0.033368919 0.006363467 0.009465652 -0.011481976 -0.016248192 -0.020659101 0.004566794 -0.002243770 0.000092276 0.002353224 0.002031970 -0.000681648 0.007205949 -0.000208908 0.005472209 -0.003257810 0.006939679 -0.003979281 0.003702412 -0.003020914 0.006615404 -0.008029875 0.000897302 -0.003550343 -0.001728912 -0.003953713 -0.009874971 -0.006347009 0.001625499 -0.011663085 -0.005135909 -0.004728481 -0.000311171 -0.002414187 0.002760197 0.006059061 0.008366429 -0.001033189 -0.000808459 -0.002411773 0.001837536 0.006261083 0.003039545 0.007624035 -0.002072461 0.002292154 -0.001824929 -0.008710437 -0.009096283 -0.001285927 0.000972170 -0.000145042 -0.004932358 -0.007742872 -0.000371467 -0.008678802 -0.004239738 0.005958595 0.005534465 -0.007129946 0.007833351 -0.001761879 0.001185489 -0.002490279 -0.007084239 0.001121426 -0.001504315 0.001785281 0.006757797 0.007737222 0.001374442 -0.001016488 -0.000128284 0.004361604 0.005899922 -0.002140081 0.005276232 -0.005067124 -0.006534142 0.000520865 0.000417428 0.001470819 -0.005689692 0.002000463 0.001901015 0.006633040 0.001824636 -0.007008687 0.000962082 0.000654228 -0.000522131 -0.001075492 -0.008339845 0.002505680 0.004856298 0.003951993 -0.001667060 -0.002350799 -0.005709213 0.006489122 -0.000728469 0.000246929 -0.004854040 -0.002308011 0.003845005 -0.002505454 -0.002678065 -0.006387327 -0.001328600 0.007596807 -0.002186192 -0.002074787 -0.004536158 0.004579688 0.033368919 0.007427058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -700.977007672540 -700.977018336851 -0.000010664311 -700.977018319334 0.000000017517 -700.977018361851 -0.000000042517 -700.977018364423 -0.000000002572 -700.977018364889 -0.000000000466 -700.977018364906 -0.000000000017 -700.977018365 7 6.971779105246e+02 -4.122285551102e+03 1.478560040463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063507. IVT= 166482 IEndB= 166482 NGot= 939524096 MDV= 643857410 LenX= 643857410 LenY= 643808569 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13238 0.85934 0.94124 0.93230 1.03089 1.28311 1.10285 0.25822 0.45355 0.29712 1.13242 0.85932 0.94205 0.93404 1.30439 1.02637 1.07255 0.46346 0.24656 0.30100 1.17434 0.81396 0.72379 0.59398 0.84689 0.87491 0.89432 -0.04137 0.04859 0.09592 1.17457 0.81387 0.75447 0.58322 0.92913 0.72772 0.81416 0.08809 0.04977 0.09122 1.17428 0.81418 0.72244 0.63833 0.86324 0.92078 0.87725 0.06771 0.18845 0.12740 1.17430 0.81418 0.72323 0.63415 0.90745 0.86151 0.88772 0.17909 0.08841 0.13717 1.17431 0.81426 0.72393 0.60694 0.86993 0.90151 0.87755 0.10251 0.16568 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-0.000001729 -0.000005893 0.000015567 0.000002146 -0.000015485 0.000005993 0.000001784 0.000000959 -0.000002002 -0.000009724 0.000007900 -0.000005836 0.000000442 0.000004346 -0.000013883 0.000002417 0.000004470 -0.000000702 0.000010221 -0.000010876 -0.000002178 0.000013586 0.000002644 -0.000009032 200.14859999999993 AuxInfo=1/0/N:11,12,13,14,15,16,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s5;s6;s1;s2;s7;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000130161 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s5;s6;s1;s2;s7;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2142.inp" -scrdir="/scratch/" chk=000130161-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 000130161 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000411 0.000081 0.091515 0.025521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.799995e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.5706015877 220 504 220 65 65 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:11,12,13,14,15,16,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s5;s6;s1;s2;s7;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368926 0.000000 2.412419 2.494122 0.000000 1.439111 1.482153 1.546007 0.000000 2.895427 2.983342 1.552243 2.552898 0.000000 2.989902 3.869896 1.553206 2.561182 2.578175 0.000000 4.416461 4.244637 2.595318 3.921314 1.545961 3.257025 0.000000 3.783971 4.476840 2.620982 3.158991 3.981781 1.547766 4.590453 0.000000 1.490141 2.957934 3.799921 2.479533 4.321335 4.315466 5.860428 4.795921 0.000000 3.647457 1.486399 3.361929 2.498442 4.114769 4.648686 5.111204 4.863445 4.000269 0.000000 5.336407 5.206976 3.966264 5.095564 2.567466 4.634561 1.544645 6.057015 6.698297 6.177476 0.000000 4.977397 5.983690 3.979023 4.606835 5.130419 2.568541 5.531258 1.544467 5.920946 6.402288 6.912118 0.000000 2.402010 4.068425 4.783279 3.710105 4.889896 5.224110 6.401092 5.935143 1.532245 5.276582 6.946199 6.901245 0.000000 2.489831 3.959872 4.441430 3.181303 5.319860 4.541604 6.790918 4.555507 1.540855 4.663314 7.807623 5.467169 2.559774 0.000000 4.775671 2.408426 4.316290 3.732735 4.646965 5.764226 5.390292 6.153338 5.147692 1.534225 6.199405 7.692648 6.210001 6.024113 0.000000 4.092709 2.492068 4.459989 3.236620 5.369651 5.511472 6.515270 5.447000 3.899761 1.541809 7.595494 6.909539 5.238586 4.233836 2.558734 0.000000 3.343517 2.663631 1.113699 2.134133 2.172908 2.175937 2.712424 2.799031 4.597897 3.054084 4.178675 4.204446 5.713396 5.159491 3.876624 4.301502 0.000000 2.114079 2.109389 2.205879 1.115135 3.529127 2.784644 4.763495 2.785626 2.711879 2.519200 6.059920 4.236868 4.158937 2.868106 3.989853 2.864581 2.496930 0.000000 2.970060 2.472912 2.172073 2.616901 1.106890 3.503240 2.174620 4.780646 4.192448 3.648641 2.791321 6.057888 4.708619 5.399769 3.923188 4.938090 2.598330 3.680676 0.000000 2.713259 3.562789 2.180274 2.927229 1.107388 2.725053 2.186519 4.236223 4.108238 4.872575 2.800922 5.195697 4.381742 5.122408 5.499911 5.961203 3.079426 3.916151 1.774913 0.000000 3.933552 4.662088 2.174598 3.505404 2.725604 1.108555 2.852683 2.164955 5.329032 5.414033 4.190719 2.723739 6.114473 5.622807 6.363743 6.427494 2.550691 3.818870 3.787098 2.883559 0.000000 2.635996 4.175313 2.173275 2.781210 2.849292 1.107547 3.738583 2.184007 3.884681 5.173331 4.895635 2.849077 4.560731 4.087191 6.332785 5.889570 3.082978 3.091635 3.741080 2.554065 1.778459 0.000000 4.780913 4.950612 2.844564 4.332782 2.193170 2.943573 1.108744 4.214566 6.269013 5.780942 2.176531 4.890456 6.827847 7.011150 6.235830 7.115859 2.990544 5.033750 3.098828 2.558183 2.205069 3.439881 0.000000 4.904370 4.209198 2.823489 4.105753 2.178951 3.667498 1.110132 4.754555 6.294755 4.773980 2.181329 5.795683 7.011406 7.188108 4.884386 6.259929 2.485657 4.830998 2.520649 3.097916 3.302553 4.380611 1.775673 0.000000 3.409377 4.208576 2.927967 2.882158 4.383124 2.191992 5.270338 1.108670 4.127382 4.537803 6.705096 2.173032 5.369481 3.647046 5.968403 4.827896 3.204700 2.214403 5.015902 4.580705 3.088146 2.506535 5.056446 5.440452 0.000000 4.395911 4.512597 2.809360 3.439967 4.213068 2.183344 4.616144 1.110136 5.411351 4.599309 6.150597 2.181866 6.665909 5.241076 5.787965 5.270979 2.528606 2.993395 4.927410 4.718959 2.561839 3.096428 4.291988 4.518241 1.778256 0.000000 2.109043 2.504030 4.072904 2.594294 4.580283 4.885795 6.096848 5.313727 1.108151 3.347022 6.914705 6.587973 2.175588 2.190990 4.373070 3.079785 4.675579 2.792756 4.216111 4.577893 5.894598 4.658681 6.649716 6.375492 4.630047 5.740694 0.000000 3.966072 2.125640 3.076941 2.593913 4.079105 4.201384 4.874024 4.209131 4.542823 1.112840 6.116207 5.722135 5.911752 4.989708 2.172967 2.181555 2.480374 2.392027 3.863731 4.938365 4.885854 4.915103 5.395238 4.417665 4.007156 3.748295 4.090178 0.000000 6.373530 6.145270 4.793989 6.037273 3.534901 5.336812 2.206917 6.674563 7.762876 6.986891 1.105949 7.414657 8.042974 8.824403 6.916617 8.455266 4.844611 6.940030 3.806067 3.823102 4.716754 5.688401 2.524965 2.530473 7.430155 6.668837 7.972308 6.823685 0.000000 5.402119 4.961096 4.274568 5.155861 2.823420 5.229146 2.196785 6.633177 6.639965 5.906044 1.106383 7.646256 6.839960 7.886668 5.704102 7.324972 4.442697 6.177245 2.592822 3.147134 4.966979 5.483974 3.102995 2.546516 7.159725 6.684548 6.704257 6.003541 1.788996 0.000000 5.287926 5.605222 4.286494 5.337066 2.834152 4.744474 2.197235 6.252327 6.613559 6.747891 1.106457 6.978428 6.649631 7.722350 6.900760 8.069755 4.742878 6.335047 3.160672 2.614999 4.310149 4.760118 2.541922 3.107250 6.867669 6.529713 6.965005 6.756436 1.788423 1.784534 0.000000 5.616323 6.497855 4.254729 5.184996 5.206832 2.836321 5.295184 2.197687 6.716301 6.930968 6.620397 1.106513 7.632428 6.423620 8.094449 7.617681 4.376987 4.967033 6.215057 5.305881 2.535325 3.242277 4.491445 5.540677 3.100998 2.541148 7.369748 6.187200 6.974414 7.457519 6.707912 0.000000 4.862458 6.276871 4.316971 4.818480 5.322113 2.824404 5.852363 2.196828 5.715474 6.883294 7.113383 1.106351 6.508850 5.194774 8.215787 7.314596 4.788505 4.532931 6.263157 5.155456 3.046942 2.657721 5.205277 6.298120 2.543118 3.107529 6.527191 6.343921 7.682009 7.861427 7.008939 1.785228 0.000000 5.718844 6.595232 4.814198 5.269718 6.088243 3.535782 6.502885 2.206181 6.497797 6.819964 7.928791 1.105779 7.570782 5.832295 8.157436 7.159287 4.905286 4.696096 6.956573 6.219012 3.757800 3.850876 5.887730 6.659506 2.514636 2.537110 7.108572 6.073405 8.409235 8.634598 8.047843 1.788198 1.787991 0.000000 3.386413 4.814474 5.789899 4.591126 5.959617 6.224232 7.479763 6.798525 2.183173 5.867831 8.005970 7.734402 1.105448 2.822495 6.771933 5.569041 6.667875 4.891433 5.710619 5.481926 7.154927 5.562335 7.925332 8.053266 6.119024 7.519619 2.549313 6.581104 9.107389 7.842117 7.708857 8.535217 7.311543 8.315447 0.000000 2.631090 3.926164 4.783771 3.844031 4.567494 5.446725 6.024603 6.369859 2.174962 5.237823 6.366677 7.421294 1.103042 3.511516 5.933410 5.407734 5.691944 4.526483 4.211100 4.055208 6.233119 4.854371 6.580328 6.647002 5.940709 7.025925 2.492585 5.960237 7.471326 6.134778 6.061770 8.043953 7.091461 8.178699 1.796136 0.000000 2.644095 4.728117 4.894418 4.071140 4.965284 5.034102 6.403193 5.783138 2.177796 6.000674 6.927111 6.540991 1.104962 2.817689 7.010733 6.061553 5.924459 4.513233 5.000169 4.266468 5.848962 4.188766 6.676109 7.138423 5.293367 6.645412 3.093831 6.496519 7.996050 6.970399 6.492653 7.240054 5.998688 7.253942 1.794124 1.789437 0.000000 3.450609 4.693357 5.492290 4.145305 6.323679 5.645568 7.821605 5.589834 2.187560 5.267091 8.785193 6.448918 2.844803 1.106062 6.557912 4.557375 6.167431 3.794397 6.300483 6.113230 6.728474 5.179269 8.088102 8.200810 4.622213 6.236287 2.540112 5.703496 9.823467 8.792559 8.684469 7.443083 6.145536 6.718497 2.659710 3.844603 3.219970 0.000000 2.769462 3.758508 4.181771 2.939068 5.319118 4.261288 6.704900 3.972045 2.205103 4.164666 7.878129 4.958258 3.524948 1.105744 5.631910 3.659652 4.707649 2.263412 5.448016 5.321950 5.366551 4.048499 6.886826 6.958729 2.958065 4.513787 2.553235 4.318118 8.838367 7.991633 7.925829 5.952069 4.874287 5.189538 3.848498 4.359368 3.819430 1.785082 0.000000 2.752452 4.662005 4.598546 3.623038 5.435980 4.354478 6.842454 4.371887 2.184366 5.487722 7.843954 5.015180 2.792838 1.104801 6.871014 5.219214 5.427366 3.373388 5.701569 5.072029 5.370058 3.699980 6.911712 7.359598 3.536952 5.232382 3.105826 5.689391 8.835818 8.053027 7.641224 5.970686 4.546205 5.414816 3.143587 3.803301 2.597985 1.794120 1.790755 0.000000 5.731472 3.390936 5.168558 4.609231 5.624837 6.537085 6.251911 6.734910 6.020301 2.185981 7.100561 8.252026 7.156859 6.740871 1.105438 2.807027 4.578454 4.668852 4.964021 6.525745 7.119671 7.187131 7.048874 5.619863 6.527662 6.232981 5.197110 2.544938 7.731619 6.615513 7.869754 8.653439 8.862903 8.603324 7.648559 6.942571 7.980466 7.205245 6.230209 7.629811 0.000000 4.933697 2.654092 4.052191 3.858968 4.134751 5.546165 4.622961 6.105121 5.577162 2.181455 5.342222 7.611219 6.552969 6.554003 1.103384 3.514494 3.520865 4.303167 3.403008 5.080953 5.973800 6.183948 5.520010 4.016934 6.116600 5.698899 4.945712 2.495632 5.973369 4.824827 6.137870 7.869646 8.166634 8.165194 7.240654 6.170753 7.255966 7.207935 6.199712 7.289001 1.796849 0.000000 4.872948 2.638102 4.868525 4.106046 4.995467 6.354023 5.859742 6.865782 5.038431 2.175188 6.475635 8.407989 5.906443 6.064806 1.104623 2.824568 4.634626 4.480832 4.110586 5.710650 6.999495 6.772786 6.786358 5.487011 6.604964 6.631885 4.147824 3.090801 7.261700 5.845786 7.084214 8.855595 8.824232 8.919064 6.365134 5.518961 6.803577 6.479121 5.841245 6.965140 1.793985 1.787439 0.000000 5.146487 3.453194 5.257433 4.181968 6.230532 6.261575 7.243889 6.016828 4.964314 2.191791 8.363564 7.441217 6.317773 5.140220 2.848463 1.106105 4.912132 3.686424 5.814175 6.910997 7.129078 6.747326 7.823324 6.852798 5.414150 5.676144 4.151479 2.518334 9.150897 8.086215 8.924908 8.130809 7.950489 7.565469 6.593901 6.503694 7.136736 5.387492 4.443767 6.117132 2.648638 3.844026 3.240142 0.000000 3.705991 2.760151 4.311128 2.986147 5.412412 5.097525 6.646162 4.854967 3.386591 2.202156 7.821534 6.227393 4.832745 3.371461 3.522312 1.105648 4.299301 2.324360 5.166487 5.878338 6.100296 5.380020 7.109692 6.508941 4.078317 4.809988 2.767150 2.549869 8.711360 7.681632 8.196554 7.040499 6.560729 6.409418 5.138072 5.217175 5.554547 3.699630 2.662543 4.334413 3.837916 4.361976 3.818642 1.787558 0.000000 4.263916 2.760453 5.051228 3.709786 5.741123 6.178403 6.974391 6.276520 3.798538 2.182379 7.894081 7.734639 4.927075 4.315731 2.785079 1.104872 5.039883 3.545288 5.155306 6.228606 7.113714 6.418209 7.667933 6.798279 5.623446 6.213633 2.785047 3.098851 8.809598 7.505991 8.303492 8.463404 8.033705 8.042525 5.106831 5.009448 5.877329 4.453294 3.985323 5.375330 3.112443 3.804653 2.599142 1.793875 1.791614 0.000000 C14H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:11,12,13,14,15,16,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(15,16)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s3;s5;s6;s1;s2;s7;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4050481 0.3373621 0.2790114 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= 12246 NPrTT= 59766 LenC2= 11304 LenP2D= 35409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.25D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 216 216 216 216 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -700.504492653392 -700.647732607609 -0.143239954218 -700.964792801392 -0.317060193783 -700.970595227867 -0.005802426475 -700.977188235824 -0.006593007956 -700.977316144916 -0.000127909092 -700.977321937950 -0.000005793034 -700.977088454181 0.000233483769 -700.977088352451 0.000000101729 -700.977088828196 -0.000000475745 -700.977088870392 -0.000000042196 -700.977088876843 -0.000000006451 -700.977088876958 -0.000000000115 -700.977088876989 -0.000000000031 -700.977088877022 -0.000000000033 -700.977088877 15 6.971775256307e+02 -4.122285250982e+03 1.478560034887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063883. IVT= 166858 IEndB= 166858 NGot= 939524096 MDV= 643857034 LenX= 643857034 LenY= 643808193 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= 24310 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300910209. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.32D+02 1.66D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.57D+01 4.29D-01. 138 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.46D-02 1.21D-02. 138 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.62D-06 1.26D-04. 48 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 7.56D-11 5.76D-07. 3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.98D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 603 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.842 -2.445 166.925 1.334 1.914 153.134 243.412 1.148 243.961 0.910 8.500 244.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3693.500S Tue Jul 4 17:23:36 2017 -18.75280 -18.74879 -9.97953 -9.94980 -9.94145 -9.89044 -9.88744 -9.88611 -9.88418 -9.88227 -9.87778 -9.87762 -9.87718 -9.87663 -9.86994 -9.86695 -0.94815 -0.89508 -0.73309 -0.70530 -0.69297 -0.69008 -0.65607 -0.62182 -0.61688 -0.59293 -0.58550 -0.53272 -0.52141 -0.51631 -0.50977 -0.48082 -0.44908 -0.44324 -0.41472 -0.39911 -0.39745 -0.39554 -0.37943 -0.37232 -0.36792 -0.36621 -0.35404 -0.34539 -0.34104 -0.33951 -0.33502 -0.33230 -0.32361 -0.31957 -0.31207 -0.31154 -0.30686 -0.30208 -0.29407 -0.28999 -0.28467 -0.27471 -0.26842 -0.26636 -0.26358 -0.24687 -0.24638 -0.21135 -0.19406 0.06175 0.07024 0.07451 0.08413 0.08772 0.10180 0.10406 0.10764 0.11204 0.11609 0.12606 0.12872 0.13467 0.13585 0.13848 0.14574 0.15000 0.15462 0.15753 0.15880 0.16008 0.16594 0.16870 0.17180 0.18136 0.18294 0.18593 0.18877 0.19252 0.19335 0.19676 0.20295 0.20317 0.20757 0.20946 0.21612 0.22223 0.22810 0.22968 0.23132 0.23569 0.23667 0.25167 0.25962 0.26350 0.27644 0.28098 0.28539 0.28883 0.29452 0.29580 0.29590 0.31116 0.31387 0.32268 0.32442 0.33538 0.33796 0.34159 0.35557 0.36321 0.36456 0.36856 0.37666 0.38678 0.38938 0.39820 0.40591 0.40739 0.41923 0.42904 0.44264 0.45261 0.45356 0.48213 0.48501 0.49233 0.50153 0.52936 0.53537 0.56760 0.57477 0.59456 0.60935 0.63203 0.68065 0.69471 0.74754 0.82073 0.83258 0.85670 0.86787 0.88588 0.89462 0.89869 0.92088 0.93877 0.95276 0.95738 0.96292 0.97261 0.97600 0.99800 1.01458 1.02445 1.03191 1.04755 1.05354 1.05991 1.06737 1.07724 1.09246 1.09792 1.10100 1.10918 1.11131 1.11440 1.12685 1.13463 1.13880 1.15234 1.17719 1.19098 1.19607 1.23455 1.23815 1.25567 1.26739 1.27465 1.29029 1.30461 1.30754 1.33672 1.38742 1.45312 1.47845 1.50732 1.75681 1.84164 22.45129 22.49280 22.52367 22.55793 22.58124 22.62882 22.63445 22.63889 22.64949 22.65732 22.66047 22.68744 22.70819 22.72475 41.56967 41.59243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290923 -0.282150 -0.025983 -0.026038 -0.394254 -0.406920 -0.369395 -0.368456 0.076931 0.037674 -0.700064 -0.700130 -0.705169 -0.691462 -0.689857 -0.683366 0.168954 0.176155 0.222826 0.205683 0.187469 0.221298 0.196653 0.187633 0.196321 0.190712 0.217383 0.184436 0.210597 0.211360 0.212021 0.209411 0.213628 0.213091 0.196561 0.238480 0.217411 0.210648 0.207992 0.224525 0.198387 0.230573 0.223495 0.210738 0.214379 0.220740 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.290923 -0.282150 0.142971 0.150117 0.034255 0.001847 0.014891 0.018577 0.294314 0.222111 -0.066086 -0.063999 -0.052717 -0.048297 -0.037401 -0.037508 0.00000 -5.84763222e-01 1.67574418e-01 -7.59486866e-01 1.67842482e+02 -2.44544517e+00 1.66924817e+02 1.33399896e+00 1.91447476e+00 1.53133962e+02 -21.8382 -7.0897 -0.0008 -0.0004 -0.0002 8.3524 13.8487 29.6973 35.2679 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.0255 29.2461 35.2414 37.8962 47.3670 53.6976 59.5609 71.5105 79.5671 120.4911 160.0378 180.4241 182.1426 188.6422 192.1420 214.2797 222.0140 228.9882 235.8688 238.4980 254.3643 291.3796 304.1246 325.9641 361.2625 399.8787 414.6938 423.8956 446.2030 478.4204 532.6665 552.6942 619.1466 731.9048 740.7093 799.1998 819.0205 826.4693 845.2612 882.7883 892.5751 900.5000 913.5201 917.0088 918.6599 931.3010 935.0669 936.2649 937.9307 996.7237 1033.6196 1039.6294 1052.3085 1077.8696 1089.3327 1106.4250 1109.7354 1120.9154 1142.6385 1145.8567 1149.7702 1163.6748 1180.0761 1181.3142 1217.5184 1237.4995 1263.3431 1279.0030 1288.6085 1291.7882 1293.1885 1309.0760 1317.2609 1324.5206 1328.9299 1339.9747 1348.3082 1351.2322 1363.6780 1369.8134 1377.9409 1380.1116 1384.1656 1386.6246 1391.1906 1392.6566 1453.7403 1455.7296 1459.7434 1463.1450 1464.3660 1466.2100 1469.2213 1470.5263 1471.8067 1472.4777 1474.7336 1475.9270 1483.8578 1484.7844 1485.9044 1486.4101 2906.9074 2938.3293 2942.6902 2959.3733 2960.2834 2970.6555 2970.9688 2977.2166 2977.7488 2978.0527 2988.1359 2988.2530 2989.1007 2997.8632 3003.7070 3004.7500 3040.9927 3049.6103 3067.7924 3068.2654 3068.7300 3069.1172 3069.7310 3071.6670 3080.5566 3082.1589 3088.8274 3089.2263 3097.6425 3100.1558 1.6316 3.4506 2.7557 2.5737 2.5034 1.8137 3.2367 3.1430 3.0722 3.2920 3.2206 1.4937 1.5160 2.4285 1.0452 1.4951 1.1443 1.1617 1.1517 2.2230 2.1473 2.5476 2.9546 2.7909 2.4259 2.9182 3.1760 2.7995 2.4956 3.0012 3.4374 2.8591 3.1062 1.1192 1.1773 2.6682 2.1432 2.5587 1.3793 2.1284 2.0248 1.8540 1.6988 1.3149 1.4287 2.6505 2.0481 1.5781 1.5121 2.2004 1.6325 3.1234 2.3308 2.1838 2.3535 1.8233 1.8055 2.3015 2.0646 2.1097 2.1621 2.2868 2.0433 1.9943 1.4402 1.3406 1.2422 1.2160 1.1810 1.1228 1.1919 1.1985 1.2952 1.4405 1.4442 1.3853 1.4570 1.4838 1.4286 1.2678 1.2816 1.2560 1.2154 1.2186 1.2329 1.2278 1.0485 1.0493 1.0681 1.0519 1.0524 1.0685 1.0481 1.0519 1.0686 1.0638 1.0427 1.0432 1.0490 1.0672 1.0728 1.0572 1.0813 1.0826 1.0831 1.0589 1.0591 1.0362 1.0362 1.0355 1.0360 1.0599 1.0455 1.0494 1.0361 1.0851 1.0978 1.0990 1.1023 1.1025 1.0996 1.0999 1.0993 1.1004 1.0997 1.0988 1.1003 1.1005 1.0992 1.0994 1.1001 1.0999 0.0003 0.0017 0.0020 0.0022 0.0033 0.0031 0.0068 0.0095 0.0115 0.0282 0.0486 0.0286 0.0296 0.0509 0.0227 0.0404 0.0332 0.0359 0.0378 0.0745 0.0819 0.1274 0.1610 0.1747 0.1865 0.2749 0.3218 0.2964 0.2927 0.4047 0.5746 0.5146 0.7016 0.3532 0.3806 1.0041 0.8470 1.0297 0.5806 0.9773 0.9504 0.8858 0.8353 0.6515 0.7104 1.3544 1.0551 0.8150 0.7837 1.2879 1.0276 1.9890 1.5207 1.4948 1.6455 1.3151 1.3100 1.7038 1.5882 1.6320 1.6841 1.8245 1.6765 1.6397 1.2578 1.2096 1.1681 1.1720 1.1554 1.1040 1.1744 1.2101 1.3241 1.4889 1.5027 1.4655 1.5606 1.5962 1.5652 1.4016 1.4337 1.4095 1.3719 1.3805 1.4059 1.4031 1.3055 1.3101 1.3410 1.3268 1.3296 1.3533 1.3330 1.3402 1.3638 1.3589 1.3361 1.3389 1.3608 1.3862 1.3956 1.3762 5.3836 5.5071 5.5262 5.4642 5.4681 5.3876 5.3890 5.4078 5.4125 5.5381 5.4999 5.5210 5.4542 5.7459 5.8357 5.8459 6.0057 6.0410 6.0975 6.1006 6.0996 6.1072 6.1057 6.1083 6.1520 6.1594 6.1792 6.1815 6.2194 6.2282 0.0465 0.0950 0.5460 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