Gaussian 09 GINC-KIMIK2109 CBGUSER 000110367 EM64L-G09RevD.01 9-Aug-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 216.1479999999999 0 1 AuxInfo=1/0/N:13,16,17,11,9,8,6,4,5,7,10,12,14,15,2,3,1/E:(2,3)(15,16)/rA:47OOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s7;s9;s1s10;s11;s1;s2s3s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8486.inp" -scrdir="/scratch/" chk=000110367.chk nprocshared=8 mem=21GB #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 000110367 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 16 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 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 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 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 R46 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 12 14 15 16 15 17 5 6 18 19 7 20 21 8 22 23 10 24 25 9 26 27 11 28 29 12 30 31 13 32 33 34 35 36 37 38 15 39 40 41 42 43 44 45 46 47 1.4202 1.4215 1.4339 1.422 1.432 1.4213 1.5302 1.5314 1.0971 1.0971 1.531 1.0966 1.0966 1.5303 1.0971 1.0973 1.5316 1.0967 1.0966 1.5305 1.0968 1.0966 1.5285 1.0968 1.0968 1.5238 1.0972 1.0972 1.5204 1.0963 1.0962 1.0966 1.0965 1.0946 1.0947 1.0946 1.528 1.0966 1.0964 1.0975 1.0941 1.0941 1.0933 1.0938 1.0933 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 12 15 15 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 10 10 24 6 6 6 9 9 26 8 8 8 11 11 28 7 7 7 12 12 30 9 9 9 13 13 32 1 1 1 10 10 34 11 11 11 36 36 37 1 1 1 15 15 39 2 2 2 3 3 14 2 2 2 42 42 43 3 3 3 45 45 46 1 2 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 17 17 17 17 17 17 14 16 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 3 14 41 14 41 41 42 43 44 43 44 44 45 46 47 46 47 47 111.5802 112.4452 114.857 113.4235 109.413 109.0632 108.9092 109.0649 106.7511 111.2015 109.4472 109.5531 109.7441 109.607 107.2007 113.4318 109.1704 108.7791 109.3834 109.1132 106.7449 111.2707 109.5587 109.7064 109.4282 109.5682 107.2191 111.2023 109.4128 109.5728 109.5276 109.8494 107.1877 111.3418 109.6179 109.5331 109.6649 109.453 107.1351 112.2176 110.0786 110.1788 109.259 109.0951 105.8023 111.4855 109.8871 109.8435 109.0618 109.2412 107.2199 109.96 109.4695 109.3738 109.6944 109.738 108.5823 110.2597 111.019 110.9921 108.0731 108.0863 108.3042 109.1458 109.1075 109.3449 110.3781 110.0949 108.7487 113.6906 108.3638 108.4777 111.7491 106.5652 107.7828 110.5901 110.4306 108.3017 110.2377 108.6734 108.5415 111.0618 110.9522 108.0408 110.3469 108.3294 107.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 16 16 16 15 15 15 17 17 17 15 15 15 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 1 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 14 14 14 14 14 14 14 14 14 12 12 12 14 14 14 15 15 15 16 16 16 15 15 15 17 17 17 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 15 10 34 35 15 39 40 3 14 41 42 43 44 2 14 41 45 46 47 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 12 30 31 12 30 31 12 30 31 11 28 29 11 28 29 11 28 29 13 32 33 13 32 33 13 32 33 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 2 3 41 2 3 41 2 3 41 179.9963 59.4205 -59.4344 -178.8005 -58.1123 60.7127 78.3686 -156.7411 -39.9836 -58.7286 63.5655 -177.7083 60.9989 -62.0569 -179.555 -55.2369 67.8857 -173.9124 -178.7554 59.8297 -57.4417 -56.9432 -178.3581 64.3705 59.4865 -61.9284 -179.1998 -176.9483 60.8009 -55.3276 60.9589 -61.2919 -177.4204 -55.1911 -177.4419 66.4296 -178.7787 -57.6405 59.8078 -57.5375 63.6007 -178.9509 59.939 -178.9227 -61.4744 177.0331 55.9121 -61.3349 -60.8345 178.0445 60.7976 55.5994 -65.5216 177.2314 178.649 -59.4369 56.8736 57.4344 179.3485 -64.341 -59.8569 62.0572 178.3676 -178.4465 60.0316 -57.248 -57.3928 -178.9148 63.8056 60.0829 -61.4391 -178.7187 178.6311 57.592 -60.1331 -59.8743 179.0866 61.3615 57.3859 -63.6532 178.6217 179.1741 -60.3858 58.8249 56.7939 177.2339 -63.5553 -58.4336 62.0064 -178.7829 179.9209 -60.3375 60.18 -58.5597 61.1819 -178.3005 58.335 178.0766 -61.4058 74.0837 -159.8845 -43.1207 -45.824 80.2078 -163.0284 -165.8903 -39.8585 76.9053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 9438 LenP2D= 29124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.20D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00332 0.00354 0.00356 0.00362 0.00367 0.00385 0.00389 0.00399 0.00497 0.00552 0.01199 0.01272 0.01394 0.01402 0.01435 0.03449 0.03455 0.03457 0.03462 0.03475 0.03508 0.03550 0.03577 0.04806 0.04809 0.04810 0.04812 0.04817 0.04847 0.04868 0.04915 0.05365 0.05414 0.05540 0.05624 0.05719 0.05903 0.05922 0.07189 0.08358 0.08370 0.08447 0.08453 0.08454 0.08465 0.08467 0.08475 0.09429 0.10115 0.10197 0.10656 0.10698 0.11039 0.11256 0.12183 0.12233 0.12275 0.12287 0.12293 0.12300 0.12305 0.12308 0.13366 0.13626 0.15122 0.15968 0.15998 0.16000 0.16000 0.16008 0.16032 0.16069 0.16124 0.18984 0.20666 0.21511 0.21876 0.21902 0.21908 0.21910 0.21918 0.21927 0.21974 0.22329 0.23501 0.23989 0.25156 0.25258 0.29303 0.29342 0.29358 0.29387 0.29408 0.29536 0.29949 0.29974 0.30181 0.30906 0.33608 0.33851 0.33990 0.33996 0.34007 0.34009 0.34011 0.34027 0.34035 0.34038 0.34044 0.34051 0.34058 0.34062 0.34063 0.34066 0.34087 0.34089 0.34106 0.34128 0.34227 0.34275 0.34285 0.34306 0.34339 0.34363 0.34409 0.34425 0.34456 0.35160 0.37693 0.40667 0.42108 0.42242 0.42463 0.42781 RFO step: Lambda=-4.05303297D-08. 1 2 3 0.00109861 0.00000127 0.00000000 0.00000042 0.00000002 0.00000002 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 R46 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 A87 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 2.77599 2.76371 2.74243 2.77863 2.77085 2.78253 2.91967 2.92034 2.09826 2.09823 2.92033 2.09757 2.09749 2.92023 2.09805 2.09819 2.92089 2.09817 2.09829 2.92047 2.09828 2.09833 2.92113 2.09821 2.09834 2.89318 2.09241 2.09210 2.91806 2.09631 2.09632 2.10523 2.10642 2.08946 2.09109 2.09105 2.89579 2.09998 2.10191 2.09265 2.09084 2.09526 2.08043 2.09013 2.09530 2.08069 1.96148 1.97474 1.99403 1.97725 1.90855 1.90664 1.90703 1.90627 1.85405 1.97751 1.90700 1.90846 1.90556 1.90698 1.85428 1.97897 1.90730 1.90623 1.90730 1.90632 1.85352 1.96894 1.90432 1.90524 1.91155 1.91445 1.85589 1.97854 1.90649 1.90774 1.90637 1.90679 1.85376 1.97877 1.90833 1.90768 1.90580 1.90560 1.85349 1.96417 1.92095 1.92001 1.89843 1.89328 1.86404 1.97219 1.90484 1.90516 1.91184 1.91189 1.85418 1.88104 1.91534 1.91946 1.93121 1.93281 1.88423 1.94748 1.93653 1.93672 1.88147 1.88130 1.87753 1.86600 1.93499 1.92507 1.91996 1.90967 1.90776 1.95264 1.86587 1.94390 1.97954 1.80258 1.92067 1.94129 1.93092 1.84814 1.90800 1.92167 1.91313 1.93790 1.94716 1.84261 1.91113 1.91996 1.90386 3.13381 1.02955 -1.04076 -3.05439 -0.96160 1.15400 1.23528 -2.87097 -0.77229 -1.03256 1.09156 -3.12001 1.06891 -1.04341 -3.12177 -0.86467 1.27243 -2.94489 3.13925 1.01048 -1.01228 -1.01232 -3.14109 1.11934 1.01000 -1.11877 -3.14153 -3.12884 1.02211 -0.99865 1.02189 -1.11035 -3.13112 -0.99938 -3.13162 1.13080 -3.12489 -0.99617 1.02522 -0.99531 1.13340 -3.12839 1.02582 -3.12866 -1.10727 3.13937 1.00922 -1.01222 -1.01158 3.14146 1.12001 1.00923 -1.12091 3.14083 3.13907 -1.02357 1.02576 1.01443 3.13498 -1.09887 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-0.00005 -0.00012 -0.00018 -0.00009 0.00027 0.00015 0.00031 0.00023 0.00011 0.00026 0.00032 0.00020 0.00035 -0.00019 -0.00024 -0.00014 -0.00014 -0.00019 -0.00009 -0.00024 -0.00028 -0.00018 -0.00006 -0.00010 -0.00002 -0.00001 -0.00006 0.00002 -0.00011 -0.00015 -0.00007 -0.00037 -0.00033 -0.00048 -0.00030 -0.00027 -0.00041 -0.00037 -0.00033 -0.00047 -0.00006 -0.00002 -0.00009 -0.00004 0.00001 -0.00007 -0.00009 -0.00004 -0.00012 -0.00050 -0.00071 -0.00057 -0.00074 -0.00095 -0.00081 -0.00050 -0.00071 -0.00057 2.77592 2.76356 2.74253 2.77847 2.77087 2.78246 2.91967 2.92032 2.09828 2.09825 2.92031 2.09761 2.09753 2.92021 2.09807 2.09822 2.92090 2.09821 2.09834 2.92044 2.09832 2.09838 2.92110 2.09826 2.09839 2.89322 2.09240 2.09209 2.91804 2.09635 2.09636 2.10528 2.10651 2.08946 2.09112 2.09107 2.89573 2.10001 2.10198 2.09265 2.09090 2.09532 2.08044 2.09018 2.09536 2.08069 1.96163 1.97467 1.99420 1.97721 1.90855 1.90666 1.90708 1.90629 1.85401 1.97759 1.90700 1.90846 1.90554 1.90699 1.85420 1.97896 1.90732 1.90625 1.90730 1.90633 1.85348 1.96904 1.90428 1.90522 1.91158 1.91445 1.85580 1.97858 1.90650 1.90775 1.90638 1.90679 1.85368 1.97880 1.90834 1.90769 1.90581 1.90562 1.85340 1.96412 1.92096 1.92005 1.89835 1.89326 1.86413 1.97218 1.90484 1.90517 1.91188 1.91192 1.85410 1.88103 1.91533 1.91955 1.93132 1.93281 1.88406 1.94748 1.93651 1.93668 1.88152 1.88134 1.87751 1.86610 1.93514 1.92511 1.91997 1.90946 1.90767 1.95258 1.86574 1.94392 1.97948 1.80261 1.92089 1.94134 1.93100 1.84807 1.90787 1.92169 1.91319 1.93789 1.94716 1.84264 1.91098 1.92004 1.90392 3.13444 1.03007 -1.04008 -3.05271 -0.95977 1.15585 1.23528 -2.87118 -0.77230 -1.03263 1.09142 -3.12008 1.06878 -1.04328 -3.12189 -0.86394 1.27297 -2.94426 3.13952 1.01072 -1.01193 -1.01202 -3.14083 1.11971 1.01027 -1.11853 -3.14118 -3.12881 1.02214 -0.99861 1.02191 -1.11032 -3.13107 -0.99935 -3.13159 1.13085 -3.12490 -0.99610 1.02515 -0.99528 1.13352 -3.12841 1.02574 -3.12864 -1.10739 3.13926 1.00907 -1.01228 -1.01167 3.14132 1.11997 1.00911 -1.12109 3.14074 3.13934 -1.02341 1.02607 1.01466 3.13509 -1.09861 -1.01591 1.10453 -3.12918 -3.13531 1.01693 -1.00509 -1.00505 -3.13600 1.12518 1.01570 -1.11524 -3.13726 3.13973 1.00804 -1.01147 -1.01110 3.14039 1.12088 1.00835 -1.12334 3.14033 -3.12222 -1.02793 1.06063 1.02770 3.12200 -1.07263 -0.99370 1.10060 -3.09404 -3.14118 -1.04267 1.04359 -1.01344 1.08507 -3.11185 1.01381 3.11232 -1.08460 1.46961 -2.65333 -0.64396 -0.63304 1.52720 -2.74660 -2.72882 -0.56857 1.44081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.005209 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.762635e-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 R46 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 12 14 15 16 15 17 5 6 18 19 7 20 21 8 22 23 10 24 25 9 26 27 11 28 29 12 30 31 13 32 33 34 35 36 37 38 15 39 40 41 42 43 44 45 46 47 1.469 1.4625 1.4512 1.4704 1.4663 1.4724 1.545 1.5454 1.1104 1.1103 1.5454 1.11 1.1099 1.5453 1.1102 1.1103 1.5457 1.1103 1.1104 1.5454 1.1104 1.1104 1.5458 1.1103 1.1104 1.531 1.1073 1.1071 1.5442 1.1093 1.1093 1.114 1.1147 1.1057 1.1066 1.1065 1.5324 1.1113 1.1123 1.1074 1.1064 1.1088 1.1009 1.106 1.1088 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 12 15 15 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 10 10 24 6 6 6 9 9 26 8 8 8 11 11 28 7 7 7 12 12 30 9 9 9 13 13 32 1 1 1 10 10 34 11 11 11 36 36 37 1 1 1 15 15 39 2 2 2 3 3 14 2 2 2 42 42 43 3 3 3 45 45 46 1 2 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 17 17 17 17 17 17 14 16 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 3 14 41 14 41 41 42 43 44 43 44 44 45 46 47 46 47 47 112.3843 113.1444 114.2494 113.2883 109.3517 109.2423 109.265 109.2213 106.229 113.3033 109.263 109.3467 109.1804 109.2617 106.2427 113.3869 109.2804 109.219 109.2805 109.2238 106.1988 112.8122 109.1093 109.1621 109.5235 109.6901 106.3344 113.3618 109.234 109.3056 109.2268 109.2512 106.2126 113.3749 109.3391 109.3018 109.1942 109.1828 106.1972 112.5386 110.0622 110.0083 108.772 108.4768 106.8014 112.998 109.1391 109.1576 109.5404 109.5434 106.2365 107.7754 109.7411 109.977 110.6504 110.7419 107.9582 111.5822 110.9551 110.9657 107.8005 107.7907 107.5748 106.9137 110.867 110.2982 110.0059 109.416 109.3066 111.878 106.9065 111.3774 113.4192 103.2803 110.046 111.2279 110.6333 105.8905 109.3203 110.1038 109.6145 111.0333 111.5642 105.5737 109.5 110.0054 109.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 12 16 16 16 15 15 15 17 17 17 15 15 15 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 1 39 39 39 40 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 14 14 14 14 14 14 14 14 12 12 12 14 14 14 15 15 15 16 16 16 15 15 15 17 17 17 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 10 34 35 15 39 40 3 14 41 42 43 44 2 14 41 45 46 47 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 12 30 31 12 30 31 12 30 31 11 28 29 11 28 29 11 28 29 13 32 33 13 32 33 13 32 33 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 2 3 41 2 3 41 2 3 179.5542 58.9891 -59.631 -175.0034 -55.0958 66.1194 70.7763 -164.4944 -44.2489 -59.1615 62.5417 -178.7635 61.2438 -59.7831 -178.864 -49.542 72.905 -168.7297 179.8658 57.8962 -57.9992 -58.0015 -179.9711 64.1335 57.8687 -64.1008 -179.9963 -179.2691 58.5628 -57.2186 58.5498 -63.6183 -179.3997 -57.2604 -179.4285 64.7901 -179.0427 -57.0764 58.7405 -57.027 64.9393 -179.2438 58.7749 -179.2588 -63.4418 179.8724 57.8243 -57.996 -57.9595 179.9924 64.1721 57.8246 -64.2235 179.9562 179.8552 -58.646 58.7718 58.1226 179.6213 -62.9608 -58.2253 63.2735 -179.3087 -179.6291 58.2791 -57.5793 -57.577 -179.6687 64.4728 58.209 -63.8828 -179.7412 179.8965 57.762 -57.952 -57.9311 179.9344 64.2204 57.7804 -64.354 179.9319 -178.869 -58.8767 60.7966 58.9005 178.8928 -61.4338 -56.9138 63.0785 -177.2482 -179.9731 -59.7396 59.7987 -58.0639 62.1697 -178.2921 58.0918 178.3253 -62.1365 84.231 -151.9839 -36.8633 -36.2282 87.5568 -157.3226 -156.3209 -32.5359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:13,16,17,11,9,8,6,4,5,7,10,12,14,15,2,3,1/E:(2,3)(15,16)/rA:47OOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s7;s9;s1s10;s11;s1;s2s3s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.938651 0.000000 3.647118 2.399381 0.000000 6.262827 8.949031 9.821002 0.000000 4.939725 7.593975 8.559081 1.530249 0.000000 7.498740 10.114989 11.111799 1.531414 2.559305 0.000000 3.778028 6.530337 7.300062 2.525899 1.530999 3.908102 0.000000 8.808167 11.447646 12.379531 2.559431 3.928518 1.530255 5.084931 0.000000 10.020893 12.595661 13.635833 3.907188 5.082453 2.525527 6.398397 1.530528 0.000000 2.411695 5.147937 6.038890 3.887644 2.528053 5.087108 1.531594 6.413917 7.609750 0.000000 11.318812 13.914354 14.902449 5.084105 6.409247 3.885085 7.608696 2.526186 1.528505 8.917538 0.000000 1.420172 4.199651 4.777059 5.061708 3.891274 6.407158 2.536270 7.620222 8.916050 1.523788 10.142451 0.000000 12.535442 15.075661 16.152696 6.391220 7.599518 5.044945 8.900358 3.879190 2.519942 10.125390 1.520352 11.423289 0.000000 1.421494 2.402375 2.450911 7.410642 6.192249 8.733809 4.885622 9.969139 11.249875 3.694904 12.490421 2.350011 13.760070 0.000000 2.404172 1.433936 1.432032 8.664488 7.337573 9.896728 6.166917 11.211488 12.417446 4.811360 13.721351 3.690142 14.930379 1.527967 0.000000 4.003443 1.421967 3.043982 9.907104 8.476340 10.960207 7.566175 12.358708 13.412925 6.100529 14.789358 5.357377 15.873413 3.657188 2.373847 0.000000 4.323566 2.921390 1.421250 10.260403 9.105238 11.628009 7.745473 12.808338 14.128753 6.628738 15.322497 5.228674 16.625635 2.949453 2.404526 3.763376 0.000000 6.441746 9.258337 9.869591 1.097067 2.158979 2.153532 2.737202 2.803760 4.225633 4.170510 5.246872 5.175362 6.622415 7.496291 8.812744 10.268943 10.303325 0.000000 6.432890 8.986654 9.934616 1.097083 2.154504 2.155548 2.752126 2.761488 4.168922 4.165185 5.164674 5.169212 6.530078 7.487375 8.796041 10.019416 10.231506 1.760944 0.000000 5.049973 7.438308 8.692676 2.159087 1.096623 2.802504 2.163537 4.209349 5.187398 2.749226 6.562227 4.165550 7.647234 6.354053 7.386430 8.238353 9.230492 3.063730 2.492870 0.000000 5.072583 7.773463 8.632091 2.160416 1.096590 2.785629 2.161762 4.230119 5.218415 2.766251 6.617478 4.190155 7.711990 6.380199 7.417500 8.544447 9.327856 2.515870 3.061605 1.765312 0.000000 7.610924 10.281999 11.189341 2.156889 2.806355 1.097066 4.207693 2.158604 2.767665 5.233144 4.189760 6.610377 5.191054 8.888001 9.981411 11.049186 11.821985 2.483467 3.059139 3.163911 2.585177 0.000000 7.556880 9.986707 11.202881 2.152001 2.757899 1.097265 4.187215 2.155287 2.721757 5.182516 4.141367 6.568354 5.117493 8.839914 9.918711 10.759551 11.722104 3.054330 2.514744 2.551057 3.063849 1.761018 0.000000 4.071183 6.604282 7.464702 2.745055 2.161254 4.188002 1.096736 5.179240 6.554847 2.160108 7.652487 2.757293 8.993006 5.014242 6.366971 7.737227 7.718175 3.044680 2.514797 2.516236 3.066797 4.729747 4.388951 0.000000 4.077542 6.957230 7.374502 2.764561 2.163034 4.189405 1.096594 5.215330 6.594602 2.161793 7.718950 2.778418 9.064351 5.029313 6.381246 8.037223 7.818664 2.520057 3.101503 3.069266 2.502309 4.372376 4.712740 1.765615 0.000000 8.898271 11.443112 12.436425 2.772010 4.189536 2.158778 5.175434 1.096793 2.160486 6.557169 2.743824 7.661944 4.152864 9.994067 11.280156 12.414693 12.751720 3.115221 2.520752 4.367235 4.734561 3.063246 2.517357 5.035043 5.378411 0.000000 8.984854 11.739805 12.469291 2.816392 4.251182 2.160659 5.237206 1.096573 2.164427 6.634717 2.770080 7.744268 4.186656 10.082900 11.376573 12.698777 12.893897 2.615251 3.114047 4.770802 4.458664 2.492084 3.062012 5.386471 5.135258 1.765287 0.000000 10.128285 12.752075 13.724014 4.210133 5.230384 2.764711 6.607669 2.161673 1.096839 7.730020 2.160496 9.086732 2.761493 11.394275 12.508779 13.506659 14.313905 4.424055 4.716199 5.406682 5.133836 2.553370 3.055111 6.934444 6.736412 3.066535 2.504066 0.000000 10.024944 12.451205 13.668188 4.162838 5.154863 2.741195 6.536959 2.160596 1.096847 7.637282 2.157797 8.993018 2.738521 11.290989 12.393894 13.209308 14.162323 4.724425 4.334813 5.024938 5.346850 3.087901 2.477812 6.646725 6.904969 2.513740 3.068449 1.764946 0.000000 2.638077 5.376273 6.112054 4.195588 2.769819 5.225420 2.168726 6.625678 7.723902 1.097171 9.092201 2.151419 10.233628 3.972214 4.899809 6.161031 6.904022 4.387512 4.716319 3.086177 2.554910 5.139288 5.369313 3.070827 2.511922 6.939638 6.793779 7.688029 7.788769 0.000000 2.648210 4.931595 6.241753 4.171227 2.751145 5.205456 2.170028 6.582491 7.670794 1.097212 9.019634 2.149349 10.151278 3.978106 4.900796 5.777972 6.817110 4.699554 4.349344 2.515927 3.083967 5.422577 5.066736 2.526456 3.072781 6.667343 6.972351 7.839161 7.540530 1.750232 0.000000 11.376637 13.897913 14.936637 5.184968 6.562155 4.165749 7.658180 2.750209 2.162919 9.009416 1.096294 10.161599 2.145231 12.497573 13.764644 14.823557 15.262040 5.410443 5.030619 6.654605 6.940834 4.713501 4.334240 7.544355 7.818829 2.511178 3.092756 3.068267 2.514767 9.311970 9.070264 0.000000 11.487309 14.186221 15.008907 5.243664 6.638591 4.194607 7.739998 2.769699 2.162262 9.106799 1.096157 10.266260 2.147426 12.612565 13.887780 15.104864 15.425967 5.175007 5.386081 6.960809 6.792048 4.390856 4.695876 7.822465 7.694320 3.087020 2.561281 2.502128 3.065795 9.244346 9.336090 1.764916 0.000000 2.063384 4.283822 5.014082 5.191590 4.189091 6.593377 2.782571 7.699588 9.041029 2.156548 10.190480 1.096593 11.507651 2.599016 3.997444 5.563500 5.179916 5.369564 5.064236 4.357589 4.729492 6.965832 6.703219 2.551379 3.135948 7.584002 7.867799 9.338953 9.079835 3.059594 2.491757 10.091231 10.348117 0.000000 2.062150 4.811039 4.859214 5.201102 4.196024 6.601961 2.770828 7.726824 9.078806 2.157059 10.245704 1.096535 11.573159 2.597651 4.009334 5.983639 5.301643 5.080349 5.375466 4.713837 4.394752 6.738346 6.933821 3.085710 2.561341 7.816680 7.694874 9.203611 9.284315 2.505087 3.058807 10.301408 10.252316 1.780805 0.000000 13.443637 16.001242 17.042348 7.232947 8.518286 5.970622 9.756002 4.679373 3.470746 11.037427 2.159184 12.287665 1.094577 14.633138 15.843864 16.838157 17.469546 7.392155 7.291519 8.600384 8.674359 6.165077 6.095210 9.789933 9.873291 4.819663 4.857561 3.761835 3.744801 11.182528 11.091555 2.472657 2.473888 12.328529 12.402171 0.000000 12.567706 14.983543 16.208191 6.577551 7.678626 5.188110 9.027572 4.193594 2.782698 10.175680 2.168786 11.510540 1.094664 13.820924 14.939786 15.732031 16.679517 6.976567 6.658614 7.568950 7.833793 5.405373 5.025425 9.083244 9.318885 4.363876 4.739896 3.129470 2.548186 10.315303 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6.834200 7.051630 3.166835 2.610348 7.978975 7.789880 9.328544 9.482370 2.519629 3.091745 10.511266 10.374523 1.802585 0.000000 13.664221 16.261655 17.323364 7.363338 8.671850 6.099916 9.943776 4.782239 3.540489 11.241876 2.205241 12.501317 1.105694 14.925297 16.054505 17.164349 17.888161 7.475491 7.458481 8.781514 8.798711 6.270129 6.262912 10.004346 10.033745 4.936694 4.943019 3.820006 3.818764 11.360116 11.333190 2.530652 2.530875 12.578151 12.622619 0.000000 12.808023 15.265229 16.484816 6.721700 7.854482 5.314991 9.235038 4.283293 2.842855 10.404728 2.197982 11.751371 1.106558 14.129538 15.154305 16.067852 17.112949 7.078670 6.839184 7.768489 7.982485 5.496284 5.194464 9.313010 9.503577 4.471115 4.816153 3.165110 2.614898 10.520212 10.348114 2.548052 3.108242 11.840720 12.010832 1.787483 0.000000 12.835701 15.481676 16.469999 6.726907 7.865324 5.319599 9.246042 4.284837 2.843469 10.423397 2.198099 11.769794 1.106535 14.158235 15.205475 16.310359 17.156373 6.854106 7.070204 7.982496 7.794265 5.205385 5.496421 9.489600 9.343141 4.813234 4.475399 2.617063 3.163959 10.390096 10.521756 3.108279 2.548027 11.990372 11.891061 1.787352 1.785590 0.000000 2.128753 2.475791 3.001275 7.675889 6.523288 9.044014 5.131728 10.238367 11.591351 4.082922 12.808430 2.674800 14.145387 1.111264 2.179057 3.941181 3.000519 7.820552 7.602711 6.627613 6.873466 9.306068 9.114634 5.033080 5.340145 10.178214 10.352467 11.802035 11.644429 4.601622 4.241530 12.754744 12.900370 2.447177 3.019280 15.003575 14.225337 14.357322 0.000000 2.122423 3.331384 2.589540 7.778880 6.595309 9.131350 5.224515 10.350028 11.690382 4.131253 12.926956 2.753781 14.253171 1.112283 2.172231 4.578007 3.009241 7.734117 7.927615 6.914385 6.688635 9.204452 9.358171 5.452303 5.148449 10.457724 10.322860 11.752371 11.865810 4.259355 4.622498 13.007869 12.906211 3.140058 2.545234 15.123088 14.434576 14.342943 1.813672 0.000000 2.484869 2.122254 2.030327 8.681563 7.235856 9.782438 6.220388 11.198524 12.344941 4.731890 13.740354 3.931118 14.907774 2.176659 1.107382 2.610096 3.356302 8.891961 8.945101 7.230751 7.161138 9.735329 9.770345 6.595719 6.499261 11.397606 11.370061 12.313416 12.332073 4.591577 4.730769 13.896942 13.881748 4.479705 4.303531 15.879281 14.937003 14.923320 3.071017 2.665940 0.000000 4.860429 2.136428 2.720080 11.001588 9.570169 12.081811 8.561615 13.492679 14.616349 7.105761 16.011751 6.243893 17.157190 4.171354 2.719165 1.106426 3.362844 11.348975 11.092554 9.351601 9.650716 12.154761 11.901897 8.692432 8.994573 13.559442 13.784414 14.682859 14.464955 7.188839 6.810266 16.061622 16.259324 6.395884 6.777720 18.132014 17.067892 17.255750 4.423641 4.825907 2.901505 0.000000 4.120641 2.130821 3.494448 9.825429 8.339345 10.765491 7.538989 12.227705 13.248527 6.036337 14.690099 5.518795 15.754999 4.004907 2.737280 1.108766 4.491743 10.272176 9.989115 8.012056 8.358453 10.790036 10.505770 7.766004 8.102752 12.351688 12.596770 13.274877 13.035099 6.037495 5.582042 14.786908 14.999726 5.804101 6.224309 16.761510 15.616184 15.819642 4.434628 4.837298 2.448456 1.807011 0.000000 4.834799 2.064095 3.953218 10.424140 9.034496 11.438743 8.128879 12.824301 13.902731 6.751872 15.281733 6.064881 16.394115 4.448459 3.348604 1.100916 4.386162 10.919302 10.398650 8.641675 9.258052 11.625768 11.124433 8.111546 8.747634 12.795470 13.236077 14.063356 13.642590 7.023779 6.217084 15.251032 15.629556 6.017592 6.836281 17.361391 16.212848 16.572122 4.433060 5.384937 3.633149 1.809298 1.805798 0.000000 4.594287 2.571525 2.135531 10.612365 9.401925 11.945845 8.060231 13.175229 14.502519 6.889028 15.743826 5.551845 17.060512 3.256298 2.677849 3.312391 1.106049 10.764845 10.535944 9.421138 9.673382 12.167645 11.955559 7.971087 8.253901 13.107768 13.304011 14.691085 14.508243 7.233031 6.909212 15.681569 15.852418 5.390458 5.785232 17.933474 17.102209 17.260441 2.955443 3.571265 3.677347 3.060046 4.265023 3.736417 0.000000 4.276692 3.517726 2.144210 10.044645 8.925805 11.451100 7.489977 12.612082 13.998699 6.455587 15.185139 4.989288 16.552124 2.818160 2.863804 4.553614 1.108785 10.016962 10.031164 9.156651 9.138283 11.623084 11.626631 7.481088 7.446429 12.596569 12.595786 14.144521 14.140386 6.726870 6.765067 15.166792 15.172402 4.946321 4.875528 17.389910 16.708263 16.713846 2.681790 2.546080 3.787629 4.360925 5.274066 5.202678 1.808726 0.000000 5.431829 3.845765 2.061786 11.559548 10.337264 12.903526 8.980129 14.141421 15.476492 7.789901 16.723949 6.426744 18.046702 4.038867 3.363273 4.327703 1.101054 11.582501 11.599174 10.485845 10.464342 13.011974 13.016670 9.041408 9.002000 14.168401 14.166610 15.572148 15.568373 7.936426 7.981799 16.741041 16.746218 6.482456 6.404651 18.922877 18.162841 18.168126 4.092106 3.899340 4.086341 3.712940 5.094006 4.992290 1.808015 1.799999 0.000000 1.9777601 0.0661657 0.0648984 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= 208 208 209 210 210 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 9325 LenP2D= 28745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.28D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 207 207 207 209 209 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -775.642998562789 -775.782411127324 -0.139412564535 -776.061010874142 -0.278599746818 -776.064974177061 -0.003963302919 -776.069803996546 -0.004829819486 -776.069882105104 -0.000078108558 -776.069889446661 -0.000007341557 -776.070086152374 -0.000196705713 -776.070086229652 -0.000000077278 -776.070086324393 -0.000000094741 -776.070086350638 -0.000000026245 -776.070086352489 -0.000000001850 -776.070086352643 -0.000000000154 -776.070086352658 -0.000000000015 -776.070086353 14 7.731913972267e+02 -4.144755960037e+03 1.427857705072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206539. IVT= 180564 IEndB= 180564 NGot= 2818572288 MDV= 2465528830 LenX= 2465528830 LenY= 2465475489 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40035224e-01 -3.84455968e-01 -2.83838773e-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 47 8 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 -0.003409157 0.027621861 0.013580552 0.011357081 -0.015912299 -0.019407944 -0.008433197 0.009718210 0.026960947 0.003092068 0.004120062 0.002453744 0.002313860 -0.008479973 -0.002920937 -0.003758477 -0.004301105 -0.002668278 -0.004216619 0.008455726 0.003016953 -0.003580181 0.008547422 0.004183818 -0.000240053 -0.010715170 -0.004696131 -0.004624798 -0.000487497 -0.000158644 0.000617147 0.005345746 0.002500254 0.017066314 -0.000034324 -0.000291899 0.006741818 -0.001662691 -0.001181010 -0.009247911 -0.000096443 -0.007234753 0.020161125 -0.000563313 0.003896906 -0.010918454 0.014370066 0.001185299 -0.008500064 -0.009622040 -0.014291792 -0.000401249 -0.007644321 0.003194133 -0.000103171 -0.002462010 -0.007901639 -0.000735796 0.007070045 -0.003264358 -0.000322290 0.002647641 0.007590396 0.000478290 0.002295881 0.007815072 0.000154334 0.007695615 -0.002994128 0.000820407 -0.002764937 -0.007750055 0.001036059 -0.007297992 0.003458509 -0.000022660 -0.002320823 -0.007689649 0.001069224 -0.007471491 0.003061263 0.000635378 0.002278254 0.007561743 -0.000720856 0.007262543 -0.003109960 -0.000616350 0.000237536 0.006928548 -0.000559647 0.004983052 -0.004493351 -0.001978920 -0.002870114 -0.007272411 -0.000494504 -0.007615779 0.002800521 0.001364479 -0.004791502 -0.011675420 0.001881016 -0.012439219 0.004249431 0.008106799 -0.001137955 -0.001434143 0.000126676 0.006807418 -0.002931059 0.001369226 0.002391916 0.006952583 -0.003135190 -0.003624609 -0.010529297 -0.004913653 -0.009725098 0.005418598 -0.003381600 -0.000672806 0.009318531 -0.008865575 0.000359246 0.005077523 0.002659200 0.005357363 0.008955294 0.000723483 0.002523759 -0.005497231 0.000706501 0.003769059 -0.008588662 0.005433206 -0.007624682 -0.006086377 -0.004733319 -0.001520228 0.003908508 0.027621861 0.007137927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.083630687649 -776.083682124624 -0.000051436974 -776.083682031553 0.000000093071 -776.083682290540 -0.000000258988 -776.083682299496 -0.000000008956 -776.083682301978 -0.000000002482 -776.083682302037 -0.000000000059 -776.083682302027 0.000000000010 -776.083682302 8 7.720462980271e+02 -4.107628433674e+03 1.410129410948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206539. IVT= 180564 IEndB= 180564 NGot= 2818572288 MDV= 2465528830 LenX= 2465528830 LenY= 2465475489 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763365 -18.761794 -18.755784 -9.987796 -9.938803 -9.935724 -9.931056 -9.930651 -9.888967 -9.885765 -9.884915 -9.884646 -9.883716 -9.882793 -9.882368 -9.881957 -9.876495 -0.960592 -0.924832 -0.902349 -0.729594 -0.716242 -0.696608 -0.679102 -0.653913 -0.624676 -0.616864 -0.598498 -0.567135 -0.532433 -0.524754 -0.513407 -0.507360 -0.505107 -0.454665 -0.448588 -0.430032 -0.420274 -0.418971 -0.408765 -0.402091 -0.384689 -0.381864 -0.375884 -0.373578 -0.371703 -0.366103 -0.355347 -0.347427 -0.343588 -0.338062 -0.332025 -0.317479 -0.311836 -0.299401 -0.296074 -0.293341 -0.289489 -0.281155 -0.276421 -0.273812 -0.270701 -0.268357 -0.265297 -0.252568 -0.247582 -0.217614 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S 1.13240 0.85936 0.94495 0.91856 0.93279 1.17323 1.30282 0.15674 0.39880 0.45073 1.13241 0.85936 0.94702 0.90418 1.24179 1.03530 1.13293 0.41968 0.22860 0.37174 1.13242 0.85935 0.94812 0.89801 1.09093 1.18575 1.12864 0.30665 0.35776 0.35963 1.17431 0.81421 0.72346 0.61900 0.85955 0.88693 0.90459 0.04991 0.16029 0.19090 1.17431 0.81422 0.72378 0.61878 0.85766 0.88735 0.90647 0.04630 0.15751 0.19389 1.17431 0.81421 0.72365 0.61842 0.85919 0.88711 0.90470 0.04894 0.15954 0.19118 1.17430 0.81424 0.72281 0.61985 0.85741 0.88834 0.90679 0.06110 0.15550 0.17727 1.17431 0.81422 0.72388 0.61764 0.85976 0.88703 0.90414 0.04786 0.15803 0.18594 1.17432 0.81423 0.72490 0.61171 0.85877 0.88655 0.90380 0.04002 0.15542 0.18344 1.17428 0.81421 0.72501 0.61539 0.85313 0.89438 0.91920 0.05399 0.15259 0.19718 1.17431 0.81428 0.72450 0.60690 0.85331 0.88890 0.90633 0.05035 0.15415 0.18367 1.17444 0.81415 0.74462 0.61033 0.77423 0.87647 0.92530 0.02385 0.13968 0.18469 1.17427 0.81436 0.72499 0.68411 0.88588 0.90056 0.91192 0.17264 0.20245 0.22537 1.17438 0.81414 0.74607 0.61409 0.76067 0.88789 0.95102 0.01323 0.12181 0.17517 1.17460 0.81397 0.76693 0.51289 0.78916 0.81978 0.86363 0.06632 0.05042 0.14633 1.17437 0.81431 0.74882 0.66703 0.89091 0.78559 0.95337 0.16017 0.10574 0.20607 1.17435 0.81436 0.74591 0.67513 0.92061 0.87862 0.83490 0.19349 0.15313 0.13751 0.51383 0.29329 0.51380 0.29398 0.51368 0.29105 0.51376 0.29056 0.51377 0.29337 0.51372 0.29412 0.51357 0.29681 0.51363 0.29670 0.51366 0.29729 0.51368 0.29678 0.51355 0.29845 0.51351 0.29888 0.51216 0.27742 0.51173 0.27449 0.51420 0.29116 0.51420 0.29110 0.51500 0.29785 0.51504 0.30285 0.51143 0.27370 0.51094 0.27934 0.51095 0.27931 0.51195 0.28355 0.51124 0.29792 0.51401 0.25992 0.51155 0.26100 0.51231 0.27436 0.51426 0.25600 0.51007 0.25523 0.51483 0.27754 0.51398 0.25585 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 47 O 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 -0.270371 -0.272998 -0.267257 -0.383147 -0.380254 -0.381267 -0.377607 -0.372814 -0.353160 -0.399351 -0.356704 -0.267757 -0.696543 -0.258457 -0.004027 -0.506377 -0.528018 0.192877 0.192225 0.195273 0.195675 0.192852 0.192159 0.189622 0.189673 0.189048 0.189541 0.187998 0.187614 0.210422 0.213785 0.194640 0.194701 0.187156 0.182106 0.214872 0.209718 0.209734 0.204494 0.190842 0.226067 0.227455 0.213328 0.229730 0.234700 0.207630 0.230172 0.00000 7.46298682e-02 -3.82824127e-01 -4.02203996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1897 -0.9730 -1.0223 1.4240 -104.9451 -102.7059 -110.1839 0.6296 6.9982 1.4393 0.9999 3.2390 -4.2389 0.6296 6.9982 1.4393 -159.5828 9.7355 1.5493 -63.0661 2.6426 -54.9132 -4.1149 1.8546 -0.2428 -16.4667 -20187.7203 -668.1025 -270.1611 -171.7035 390.1106 -83.2207 -13.8161 8.6835 6.6113 -3295.6702 -3551.4809 -162.6626 47.3960 7.2462 -20.8701 0 -776.0836823 5.174E-9 1.683E-5 0.7433749,2.4081427,-3.1515175,0.4680663,5.2029566,1.0700807 C01 [X(C14H30O3)] 0.0746299 -0.3828241 -0.402204 @ -0.000030168 -0.000033592 -0.000013674 -0.000009859 0.000037651 -0.000037065 -0.000013588 -0.000018336 -0.000015838 0.000011650 0.000010469 0.000005964 0.000000127 -0.000037650 -0.000018797 -0.000006200 -0.000013338 -0.000008653 -0.000004509 0.000035385 0.000019755 0.000002059 0.000035431 0.000018955 0.000002509 -0.000037081 -0.000023504 0.000006873 0.000020097 0.000014100 0.000002455 0.000028263 0.000016368 0.000003752 0.000037776 0.000012331 0.000003606 -0.000011838 -0.000010847 0.000034189 0.000070692 -0.000009737 0.000045518 -0.000011451 0.000063735 0.000025411 -0.000032560 -0.000013578 -0.000039164 0.000000849 0.000025913 -0.000002818 -0.000007140 -0.000004011 0.000000737 -0.000001693 -0.000006409 -0.000001476 0.000012379 0.000000838 0.000002027 0.000008936 0.000009451 0.000002034 0.000003241 0.000004825 -0.000000772 0.000007099 0.000001006 0.000004421 -0.000006480 -0.000010781 0.000000472 -0.000015486 -0.000002218 -0.000000840 -0.000006010 -0.000012202 0.000000938 -0.000014683 -0.000004693 0.000000211 0.000009313 0.000010406 -0.000000513 0.000015282 0.000001541 -0.000007189 -0.000007605 -0.000001610 -0.000000568 -0.000007568 -0.000005844 -0.000002363 -0.000006433 -0.000011713 -0.000000442 -0.000012192 -0.000005538 -0.000007613 -0.000007365 -0.000012331 0.000001182 -0.000027634 -0.000008552 -0.000001623 -0.000000870 -0.000002210 -0.000004232 0.000007397 -0.000001280 -0.000003804 0.000002475 0.000005399 -0.000005959 -0.000014694 -0.000002507 -0.000015472 -0.000010530 0.000013106 -0.000012404 0.000004807 0.000003731 -0.000010909 -0.000000421 0.000017020 -0.000002148 0.000003530 0.000019763 0.000003408 -0.000006503 -0.000004189 0.000014915 0.000001443 -0.000012029 0.000014318 -0.000006006 -0.000011508 0.000001823 0.000002639 0.000007112 216.1479999999999 AuxInfo=1/0/N:13,16,17,11,9,8,6,4,5,7,10,12,14,15,2,3,1/E:(2,3)(15,16)/rA:47OOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s7;s9;s1s10;s11;s1;s2s3s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000110367 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:13,16,17,11,9,8,6,4,5,7,10,12,14,15,2,3,1/E:(2,3)(15,16)/rA:47OOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s7;s9;s1s10;s11;s1;s2s3s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8917.inp" -scrdir="/scratch/" chk=000110367-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 000110367 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 16 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 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 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 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| 0.000072 0.000017 0.041186 0.015766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.591451e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.3690579095 230 528 230 69 69 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 47 47 47 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 0 216.1479999999999 AuxInfo=1/0/N:13,16,17,11,9,8,6,4,5,7,10,12,14,15,2,3,1/E:(2,3)(15,16)/rA:47OOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s7;s9;s1s10;s11;s1;s2s3s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.026416 0.000000 3.680639 2.416996 0.000000 6.356220 9.063747 9.991916 0.000000 4.998177 7.700580 8.662500 1.545021 0.000000 7.579039 10.225645 11.242616 1.545376 2.581323 0.000000 3.821391 6.598175 7.425864 2.581538 1.545369 3.964444 0.000000 8.918865 11.577897 12.566085 2.583030 3.965078 1.545317 5.164523 0.000000 10.161264 12.771537 13.824954 3.966238 5.163994 2.582716 6.511053 1.545446 0.000000 2.423863 5.226722 6.091444 3.959934 2.574774 5.156012 1.545670 6.505001 7.738563 0.000000 11.490698 14.115562 15.143670 5.166326 6.511724 3.966475 7.747765 2.583311 1.545796 9.071665 0.000000 1.468989 4.275935 4.898184 5.140201 3.939474 6.485131 2.558753 7.723062 9.052516 1.531008 10.306182 0.000000 12.737403 15.321984 16.401433 6.507638 7.740569 5.159346 9.072714 3.961803 2.576649 10.315009 1.544169 11.621092 0.000000 1.462492 2.397444 2.506837 7.569968 6.307911 8.879839 4.990388 10.151713 11.457275 3.756840 12.734070 2.435794 14.030764 0.000000 2.406473 1.451234 1.466269 8.758395 7.387408 9.964080 6.217665 11.318223 12.543409 4.819856 13.886524 3.748573 15.117288 1.532387 0.000000 4.181213 1.470386 3.016857 10.104202 8.674235 11.149642 7.724559 12.561221 13.662065 6.278476 15.058868 5.530912 16.188153 3.731305 2.438351 0.000000 4.422833 2.949218 1.472449 10.527488 9.308837 11.872616 7.948765 13.108396 14.443806 6.766094 15.690011 5.395301 17.012709 3.010361 2.468096 3.717036 0.000000 6.560246 9.406605 10.086986 1.110351 2.181033 2.180218 2.812156 2.816959 4.258283 4.256655 5.292202 5.267084 6.694714 7.683224 8.953791 10.517870 10.587047 0.000000 6.536361 9.077114 10.138581 1.110338 2.179603 2.179642 2.809387 2.806183 4.249554 4.244155 5.276590 5.254942 6.680720 7.658086 8.896075 10.170010 10.542180 1.776187 0.000000 5.095216 7.522453 8.760957 2.179609 1.109984 2.809510 2.178843 4.248354 5.277649 2.792827 6.683513 4.220020 7.812084 6.455886 7.398270 8.386737 9.434994 3.096038 2.534302 0.000000 5.122211 7.913395 8.697823 2.180664 1.109946 2.811619 2.179868 4.257854 5.287044 2.807871 6.698521 4.231977 7.826645 6.482430 7.464033 8.801646 9.482030 2.537397 3.095756 1.775740 0.000000 7.668511 10.395308 11.276941 2.180334 2.815207 1.110237 4.256468 2.180284 2.812084 5.282921 4.256708 6.672622 5.279330 9.011197 10.028654 11.258361 12.015403 2.532080 3.095460 3.140948 2.588998 0.000000 7.636434 10.085634 11.311466 2.179597 2.803750 1.110317 4.247108 2.179608 2.810167 5.261547 4.251240 6.653681 5.273338 8.979326 9.964929 10.920133 11.965831 3.095379 2.538525 2.574186 3.125664 1.775730 0.000000 4.126409 6.630783 7.633441 2.801180 2.178158 4.244657 1.110306 5.269688 6.678658 2.183790 7.811498 2.792777 9.188339 5.134393 6.422742 7.825269 7.978925 3.123239 2.570904 2.537108 3.093962 4.783569 4.437816 0.000000 4.141628 7.054046 7.543687 2.815078 2.178890 4.255586 1.110367 5.291661 6.697951 2.185987 7.838968 2.796218 9.213547 5.151999 6.480377 8.249694 8.020165 2.589014 3.141843 3.093790 2.528910 4.446819 4.784992 1.777400 0.000000 9.042389 11.581304 12.677155 2.810776 4.248677 2.179775 5.278373 1.110364 2.179794 6.676628 2.808886 7.795120 4.248333 10.212151 11.418832 12.606496 13.114687 3.141968 2.576325 4.434770 4.787844 3.095575 2.534879 5.147191 5.470631 0.000000 9.071942 11.854441 12.648869 2.813256 4.258353 2.180721 5.288211 1.110389 2.180129 6.695841 2.814224 7.813720 4.253078 10.242669 11.476978 12.903043 13.162450 2.590738 3.128286 4.788013 4.458061 2.536417 3.095803 5.450361 5.179713 1.776049 0.000000 10.233595 12.913681 13.858289 4.257865 5.289852 2.815576 6.697489 2.181221 1.110325 7.828982 2.179649 9.192713 2.803252 11.564581 12.600377 13.757169 14.566560 4.451283 4.787739 5.467096 5.177269 2.588333 3.138757 7.037862 6.824871 3.096209 2.534674 0.000000 10.201372 12.657056 13.878083 4.252320 5.276269 2.809546 6.684889 2.180790 1.110395 7.806621 2.179553 9.171678 2.801915 11.531993 12.541185 13.472470 14.518041 4.790589 4.444176 5.153742 5.457269 3.131899 2.579615 6.801799 7.044241 2.537791 3.096179 1.775843 0.000000 2.645145 5.510779 6.118501 4.265662 2.818340 5.293204 2.188448 6.706626 7.840444 1.107256 9.226515 2.158947 10.399505 4.020691 4.911920 6.428224 6.980885 4.468727 4.794357 3.127363 2.596205 5.185112 5.455422 3.102866 2.546555 7.049736 6.844998 7.773230 7.947617 0.000000 2.624142 4.960144 6.230647 4.255454 2.818420 5.284246 2.187633 6.688225 7.823500 1.107090 9.202107 2.154987 10.376566 3.999315 4.838122 5.877223 6.934139 4.796347 4.439275 2.580051 3.151075 5.477217 5.154144 2.541049 3.103794 6.800155 7.050476 7.960930 7.733553 1.777732 0.000000 11.580964 14.112125 15.230032 5.279115 6.682760 4.249234 7.818833 2.808630 2.178189 9.189796 1.109321 10.354744 2.181957 12.776554 13.962601 15.090196 15.689526 5.468187 5.153389 6.797655 7.041952 4.785999 4.438496 7.724220 7.956130 2.577072 3.135383 3.093429 2.533671 9.473150 9.277729 0.000000 11.610823 14.344005 15.213543 5.285153 6.694845 4.254364 7.831206 2.810407 2.178431 9.210234 1.109324 10.374984 2.181997 12.807551 14.017225 15.346021 15.736067 5.175527 5.453963 7.039183 6.828587 4.450419 4.785720 7.934456 7.764457 3.129773 2.584802 2.533172 3.093558 9.328751 9.469271 1.774640 0.000000 2.122391 4.298826 5.179755 5.281393 4.253293 6.687513 2.813958 7.821950 9.201901 2.188167 10.382656 1.114037 11.740006 2.690310 4.052978 5.646043 5.409424 5.466651 5.158719 4.439201 4.790953 7.047197 6.803421 2.588003 3.144776 7.734832 7.952502 9.471337 9.284703 3.093615 2.524390 10.311730 10.481680 0.000000 2.125856 4.909196 5.017599 5.308660 4.266788 6.711391 2.830914 7.857593 9.234517 2.189810 10.424632 1.114672 11.779261 2.699292 4.116564 6.200860 5.449069 5.199277 5.491856 4.792068 4.451063 6.834199 7.051629 3.166835 2.610348 7.978975 7.789880 9.328543 9.482370 2.519630 3.091745 10.511265 10.374523 1.802585 0.000000 13.664220 16.261655 17.323364 7.363338 8.671851 6.099916 9.943776 4.782239 3.540489 11.241875 2.205241 12.501318 1.105694 14.925298 16.054506 17.164349 17.888161 7.475490 7.458481 8.781514 8.798711 6.270129 6.262912 10.004346 10.033744 4.936694 4.943019 3.820006 3.818764 11.360116 11.333190 2.530652 2.530876 12.578151 12.622619 0.000000 12.808023 15.265230 16.484817 6.721700 7.854483 5.314992 9.235038 4.283294 2.842855 10.404728 2.197983 11.751372 1.106559 14.129539 15.154306 16.067852 17.112950 7.078670 6.839185 7.768489 7.982485 5.496285 5.194465 9.313010 9.503577 4.471115 4.816154 3.165111 2.614899 10.520212 10.348115 2.548053 3.108243 11.840721 12.010832 1.787483 0.000000 12.835701 15.481676 16.469999 6.726908 7.865325 5.319599 9.246042 4.284838 2.843469 10.423397 2.198099 11.769795 1.106534 14.158236 15.205476 16.310360 17.156373 6.854106 7.070204 7.982496 7.794266 5.205385 5.496422 9.489601 9.343141 4.813235 4.475399 2.617063 3.163960 10.390096 10.521757 3.108280 2.548028 11.990372 11.891061 1.787352 1.785591 0.000000 2.128752 2.475792 3.001275 7.675889 6.523287 9.044013 5.131728 10.238366 11.591351 4.082922 12.808429 2.674799 14.145387 1.111263 2.179057 3.941181 3.000519 7.820552 7.602710 6.627613 6.873466 9.306067 9.114633 5.033080 5.340145 10.178214 10.352467 11.802035 11.644429 4.601622 4.241529 12.754744 12.900370 2.447177 3.019279 15.003575 14.225338 14.357322 0.000000 2.122423 3.331384 2.589540 7.778879 6.595309 9.131350 5.224515 10.350028 11.690382 4.131252 12.926956 2.753781 14.253171 1.112283 2.172230 4.578006 3.009242 7.734117 7.927614 6.914385 6.688635 9.204452 9.358170 5.452303 5.148449 10.457724 10.322860 11.752370 11.865810 4.259355 4.622498 13.007868 12.906211 3.140058 2.545234 15.123088 14.434576 14.342943 1.813671 0.000000 2.484869 2.122254 2.030328 8.681562 7.235856 9.782437 6.220388 11.198524 12.344941 4.731890 13.740353 3.931117 14.907774 2.176659 1.107383 2.610097 3.356302 8.891961 8.945100 7.230751 7.161138 9.735328 9.770345 6.595720 6.499261 11.397606 11.370061 12.313415 12.332073 4.591578 4.730769 13.896942 13.881748 4.479706 4.303531 15.879281 14.937004 14.923320 3.071017 2.665939 0.000000 4.860430 2.136427 2.720080 11.001587 9.570169 12.081811 8.561615 13.492679 14.616349 7.105761 16.011751 6.243892 17.157189 4.171354 2.719165 1.106425 3.362844 11.348975 11.092553 9.351601 9.650715 12.154761 11.901896 8.692432 8.994573 13.559441 13.784414 14.682858 14.464955 7.188839 6.810266 16.061621 16.259324 6.395884 6.777720 18.132014 17.067892 17.255750 4.423641 4.825907 2.901506 0.000000 4.120641 2.130821 3.494449 9.825428 8.339344 10.765490 7.538989 12.227705 13.248527 6.036337 14.690098 5.518795 15.754999 4.004907 2.737280 1.108767 4.491744 10.272176 9.989115 8.012056 8.358453 10.790035 10.505769 7.766004 8.102752 12.351688 12.596770 13.274877 13.035099 6.037495 5.582041 14.786908 14.999726 5.804102 6.224310 16.761509 15.616184 15.819642 4.434628 4.837298 2.448457 1.807012 0.000000 4.834799 2.064095 3.953218 10.424140 9.034496 11.438743 8.128879 12.824301 13.902732 6.751872 15.281733 6.064880 16.394115 4.448459 3.348604 1.100916 4.386161 10.919303 10.398649 8.641675 9.258052 11.625768 11.124433 8.111546 8.747634 12.795470 13.236077 14.063356 13.642590 7.023780 6.217084 15.251032 15.629556 6.017593 6.836281 17.361391 16.212849 16.572123 4.433061 5.384937 3.633150 1.809297 1.805798 0.000000 4.594287 2.571525 2.135531 10.612365 9.401924 11.945845 8.060231 13.175229 14.502519 6.889028 15.743825 5.551845 17.060512 3.256298 2.677848 3.312391 1.106048 10.764845 10.535943 9.421139 9.673382 12.167644 11.955559 7.971087 8.253901 13.107768 13.304010 14.691085 14.508242 7.233031 6.909212 15.681569 15.852418 5.390458 5.785232 17.933474 17.102209 17.260441 2.955444 3.571265 3.677347 3.060046 4.265023 3.736416 0.000000 4.276692 3.517726 2.144209 10.044644 8.925804 11.451099 7.489977 12.612082 13.998699 6.455587 15.185138 4.989288 16.552123 2.818159 2.863803 4.553614 1.108785 10.016962 10.031163 9.156651 9.138282 11.623083 11.626630 7.481088 7.446429 12.596569 12.595786 14.144520 14.140385 6.726870 6.765066 15.166791 15.172402 4.946321 4.875528 17.389909 16.708263 16.713846 2.681789 2.546079 3.787628 4.360925 5.274066 5.202677 1.808725 0.000000 5.431829 3.845765 2.061786 11.559547 10.337263 12.903525 8.980129 14.141420 15.476492 7.789901 16.723948 6.426743 18.046702 4.038866 3.363272 4.327702 1.101053 11.582501 11.599173 10.485845 10.464342 13.011974 13.016669 9.041407 9.002000 14.168401 14.166610 15.572148 15.568373 7.936426 7.981798 16.741040 16.746218 6.482456 6.404651 18.922876 18.162841 18.168126 4.092106 3.899340 4.086340 3.712940 5.094006 4.992290 1.808014 1.799999 0.000000 C14H30O3 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 0 216.1479999999999 AuxInfo=1/0/N:13,16,17,11,9,8,6,4,5,7,10,12,14,15,2,3,1/E:(2,3)(15,16)/rA:47OOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s7;s9;s1s10;s11;s1;s2s3s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9777602 0.0661657 0.0648984 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= 13203 NPrTT= 64708 LenC2= 9325 LenP2D= 28745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.28D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 206 207 207 207 209 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -775.688503238446 -775.813519705577 -0.125016467131 -776.072969019900 -0.259449314323 -776.077488006937 -0.004518987037 -776.083412894483 -0.005924887546 -776.083500917376 -0.000088022893 -776.083508228836 -0.000007311460 -776.083681714271 -0.000173485435 -776.083681689382 0.000000024889 -776.083681905644 -0.000000216263 -776.083681925397 -0.000000019752 -776.083681930457 -0.000000005060 -776.083681930575 -0.000000000118 -776.083681930615 -0.000000000040 -776.083681931 14 7.720462892691e+02 -4.107628466356e+03 1.410129437247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206471. IVT= 180496 IEndB= 180496 NGot= 939524096 MDV= 586480706 LenX= 586480706 LenY= 586427365 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= 26565 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359039687. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.38D+02 2.19D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 9.87D+00 4.38D-01. 141 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 3.90D-02 2.67D-02. 139 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.96D-06 2.73D-04. 54 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.76D-10 1.14D-06. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 9.43D-15 9.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 619 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.063 -3.226 149.262 1.629 -1.871 133.092 250.589 -3.049 241.166 -0.411 0.365 232.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2421.200S Wed Aug 9 23:03:20 2017 -18.76337 -18.76179 -18.75578 -9.98780 -9.93880 -9.93572 -9.93106 -9.93065 -9.88897 -9.88576 -9.88492 -9.88465 -9.88372 -9.88279 -9.88237 -9.88196 -9.87649 -0.96059 -0.92483 -0.90235 -0.72959 -0.71624 -0.69661 -0.67910 -0.65391 -0.62468 -0.61686 -0.59850 -0.56713 -0.53243 -0.52475 -0.51341 -0.50736 -0.50511 -0.45466 -0.44859 -0.43003 -0.42027 -0.41897 -0.40876 -0.40209 -0.38469 -0.38186 -0.37588 -0.37358 -0.37170 -0.36610 -0.35535 -0.34743 -0.34359 -0.33806 -0.33203 -0.31748 -0.31184 -0.29940 -0.29607 -0.29334 -0.28949 -0.28116 -0.27642 -0.27381 -0.27070 -0.26836 -0.26530 -0.25257 -0.24758 -0.21761 -0.21045 -0.19800 0.03934 0.06115 0.07839 0.08536 0.08670 0.09138 0.09436 0.09783 0.10679 0.11308 0.11413 0.12680 0.13486 0.13757 0.13902 0.14123 0.14616 0.15107 0.15706 0.15762 0.16224 0.16402 0.16837 0.17400 0.17713 0.17811 0.18055 0.18189 0.18380 0.18464 0.19501 0.19654 0.19787 0.19873 0.20063 0.20761 0.22087 0.22258 0.22373 0.23526 0.23857 0.24036 0.24389 0.24791 0.24825 0.25919 0.26482 0.26926 0.28074 0.28177 0.28753 0.29092 0.30553 0.30647 0.30847 0.31088 0.31372 0.31506 0.32369 0.33043 0.34222 0.34591 0.34740 0.35021 0.37451 0.37624 0.38406 0.38469 0.39514 0.40289 0.42728 0.42848 0.45124 0.45501 0.46052 0.47941 0.48492 0.49987 0.50308 0.50591 0.51331 0.51812 0.54679 0.54950 0.55628 0.57322 0.60667 0.68022 0.70814 0.74338 0.75361 0.77760 0.82794 0.84117 0.85855 0.86805 0.87201 0.87856 0.89839 0.92454 0.93637 0.93977 0.94961 0.95184 0.96274 0.97254 0.98162 0.99151 0.99486 1.01222 1.02161 1.02290 1.03828 1.05295 1.06106 1.07109 1.08639 1.09104 1.09480 1.10275 1.11702 1.12440 1.12741 1.13559 1.14330 1.14613 1.16451 1.17199 1.17632 1.18021 1.18636 1.19415 1.21876 1.23882 1.25983 1.30441 1.31047 1.33363 1.38109 1.46114 1.55350 1.67213 1.73580 1.79177 22.45432 22.48755 22.52626 22.53293 22.55745 22.56762 22.58721 22.60317 22.62789 22.65103 22.66902 22.68236 22.69138 22.69586 41.52029 41.53413 41.55610 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 47 O 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 -0.270388 -0.273013 -0.267267 -0.383151 -0.380246 -0.381263 -0.377609 -0.372817 -0.353158 -0.399347 -0.356708 -0.267737 -0.696534 -0.258446 -0.003974 -0.506395 -0.528031 0.192878 0.192224 0.195272 0.195672 0.192851 0.192159 0.189621 0.189674 0.189048 0.189542 0.187997 0.187614 0.210416 0.213781 0.194640 0.194702 0.187146 0.182101 0.214870 0.209716 0.209733 0.204486 0.190845 0.226050 0.227468 0.213335 0.229730 0.234703 0.207636 0.230175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C C C C C C C C C -0.270388 -0.273013 -0.267267 0.001951 0.010698 0.003747 0.001686 0.005772 0.022453 0.024851 0.032634 0.101510 -0.062216 0.136886 0.222076 0.164138 0.144483 0.00000 -7.39674211e-02 -3.71987713e-01 4.12340921e-01 2.19062643e+02 -3.22616364e+00 1.49262313e+02 1.62938187e+00 -1.87139564e+00 1.33092435e+02 -4.9305 -0.0011 0.0003 0.0009 5.3597 13.6127 16.6399 24.7802 31.2275 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2002 24.7475 30.5587 33.6817 56.1352 61.2512 64.0137 87.7638 93.2843 101.1784 106.1426 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