Gaussian 09 GINC-KIMIK2032 CBGUSER 000261676 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:12,8,7,10,11,6,5,4,3,9,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s5s7;s1s2;s3;s9s10;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21181.inp" -scrdir="/scratch/" chk=000261676.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000261676 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 9 12 3 4 9 13 5 10 14 6 7 15 6 8 16 17 18 8 19 20 21 22 11 23 11 24 25 26 27 28 29 30 1.45 1.4371 1.5697 1.5555 1.5406 1.1072 1.5591 1.5399 1.106 1.5567 1.5565 1.0945 1.5563 1.5564 1.0943 1.0958 1.0955 1.5543 1.0996 1.0986 1.0987 1.0996 1.5399 1.1062 1.5365 1.1041 1.1025 1.1094 1.1002 1.0936 1.0938 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 4 4 9 2 2 2 5 5 10 2 2 2 6 6 7 3 3 3 6 6 8 4 4 4 5 5 17 4 4 4 8 8 19 5 5 5 7 7 21 1 1 1 2 2 11 3 3 3 11 11 24 9 9 9 10 10 26 1 1 1 28 28 29 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 4 9 13 9 13 13 5 10 14 10 14 14 6 7 15 7 15 15 6 8 16 8 16 16 5 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 2 11 23 11 23 23 11 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 114.492 103.2276 106.6645 111.3767 114.3911 111.624 109.3284 102.9987 107.4072 110.9899 114.248 110.8834 110.0599 102.1256 107.5082 114.3478 101.4118 115.9391 114.0388 102.1781 107.4714 114.2962 101.3845 115.941 114.0993 93.9758 113.8443 113.7509 113.7114 113.7375 107.5918 103.4118 111.0269 112.1413 111.4482 112.0113 106.8937 103.4115 112.1659 111.016 112.0408 111.4556 106.8464 110.4749 103.572 109.0954 107.4169 113.0962 112.7688 107.1041 111.2042 111.0545 110.4808 111.0506 106.0039 106.9504 108.8664 111.6386 111.1379 112.1324 106.1282 110.8097 110.4819 102.7832 111.1463 110.6692 110.6682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 12 12 12 9 9 9 4 4 4 9 9 9 13 13 13 3 3 3 9 9 9 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 10 10 10 14 14 14 2 2 2 5 5 5 14 14 14 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 3 3 3 8 8 8 16 16 16 3 3 3 6 6 6 16 16 16 4 4 4 19 19 19 20 20 20 1 1 1 2 2 2 23 23 23 3 3 3 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 11 23 28 29 30 5 10 14 5 10 14 5 10 14 6 7 15 6 7 15 6 7 15 1 11 23 1 11 23 1 11 23 6 8 16 6 8 16 6 8 16 11 24 25 11 24 25 11 24 25 5 17 18 5 17 18 5 17 18 8 19 20 8 19 20 8 19 20 4 17 18 4 17 18 4 17 18 7 21 22 7 21 22 7 21 22 5 21 22 5 21 22 5 21 22 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 -80.3236 164.9161 44.5923 60.5361 -63.101 178.7934 0.1546 121.0914 -118.5575 -120.7211 0.2156 120.5668 120.0575 -119.0058 1.3454 -35.2224 71.0366 -161.2586 80.2472 -173.4938 -45.789 -154.9553 -48.6963 79.0085 -125.2395 -12.9269 112.1541 121.308 -126.3794 -1.2983 -4.6957 107.6169 -127.3021 34.9765 -71.2616 161.0219 -81.173 172.589 44.8724 153.7629 47.5248 -80.1917 12.5832 -108.2174 133.9931 126.1458 5.3452 -112.4444 -108.3556 130.8438 13.0543 55.2257 -62.9018 173.3535 -55.7076 -173.835 62.4202 -179.7848 62.0878 -61.657 -71.4286 168.9419 49.4351 35.3321 -84.2974 156.1958 160.6877 41.0581 -78.4486 -55.1308 63.106 -173.2695 55.7706 174.0073 -62.3682 179.9047 -61.8585 61.766 71.2844 -49.6273 -169.0829 -35.5118 -156.4235 84.1209 -160.8849 78.2034 -41.2522 0.1031 121.0995 -119.2274 119.4431 -119.5605 0.1126 -120.8486 0.1478 119.8209 137.8151 17.6465 -99.1856 20.8873 -99.2812 143.8866 -104.3903 135.4412 18.609 -20.6621 98.041 -143.3541 100.5962 -140.7006 -22.0958 -142.0744 -23.3713 95.2335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5713 LenP2D= 20066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.03D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00308 0.00587 0.01071 0.01189 0.01505 0.01746 0.02056 0.02279 0.02774 0.03119 0.03151 0.03839 0.04066 0.04236 0.04314 0.04435 0.04579 0.04906 0.05034 0.05056 0.05171 0.05250 0.05399 0.05496 0.05666 0.05858 0.05872 0.06224 0.06263 0.06617 0.06712 0.06758 0.06939 0.07047 0.07289 0.07384 0.08588 0.08912 0.09777 0.09961 0.09986 0.10121 0.10507 0.11539 0.13023 0.15995 0.16048 0.16342 0.16457 0.18618 0.20638 0.21699 0.22299 0.23721 0.24460 0.25314 0.25726 0.26411 0.27082 0.27171 0.27629 0.27841 0.28678 0.32613 0.32896 0.32927 0.33054 0.33252 0.33369 0.33635 0.33648 0.33724 0.33762 0.33833 0.33929 0.34052 0.34157 0.34218 0.34307 0.34329 0.34386 0.37415 0.43636 RFO step: Lambda=-8.99986809D-08. 1 2 0.00095466 0.00000083 0.00000138 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D112 D113 D114 2.77865 2.76028 2.99524 2.94633 2.94570 2.09225 2.94606 2.94632 2.09017 2.94446 2.94717 2.08560 2.94462 2.94788 2.08505 2.08742 2.08842 2.97946 2.08934 2.08874 2.08865 2.08892 2.91398 2.10903 2.92390 2.09371 2.08719 2.09156 2.08564 2.09795 2.10151 2.08252 1.97480 1.79776 1.84816 1.95288 2.03783 1.94274 1.88216 1.79794 1.84478 1.94614 2.02068 1.93161 1.91784 1.78459 1.88490 1.99253 1.76470 2.02404 1.98838 1.77999 1.88779 1.98493 1.76694 2.02744 1.99241 1.64799 1.98572 1.97057 1.98484 1.97172 1.89594 1.80031 1.93286 1.95277 1.93816 1.96412 1.87645 1.80070 1.94995 1.93508 1.96300 1.93875 1.87719 1.99230 1.88829 1.89640 1.83739 1.91758 1.93126 1.82922 1.92380 1.96046 1.92228 1.96120 1.86773 1.81494 1.87957 1.96632 1.93237 1.98561 1.88267 1.95436 1.94433 1.85395 1.89533 1.90604 1.90901 -1.20164 3.04259 0.94495 1.15999 -0.96644 -3.04384 -0.01184 2.11587 -2.08389 -2.16046 -0.03275 2.05067 2.07654 -2.07893 0.00449 -0.59974 1.25262 -2.79977 1.41687 -3.01396 -0.78316 -2.69511 -0.84275 1.38805 -2.43459 -0.36643 1.71355 1.86019 -2.35484 -0.27487 -0.34148 1.72668 -2.47654 0.61909 -1.23479 2.81563 -1.38514 3.04415 0.81139 2.70125 0.84736 -1.38540 0.41783 -1.65010 2.55204 2.39522 0.32730 -1.75375 -1.68418 2.53108 0.45003 0.95979 -1.10597 3.00590 -0.98446 -3.05022 1.06165 3.13913 1.07337 -1.09794 -1.24135 2.96709 0.87395 0.62486 -1.44988 2.74016 2.80866 0.73391 -1.35923 -0.96649 1.10000 -3.01165 0.98017 3.04665 -1.06499 -3.13483 -1.06835 1.10319 1.24968 -0.86308 -2.95679 -0.61327 -2.72603 1.46345 -2.80503 1.36540 -0.72831 -0.00705 2.09682 -2.08122 2.06401 -2.11531 -0.01016 -2.11463 -0.01076 2.09438 2.76674 0.71557 -1.35838 0.63005 -1.42111 2.78812 -1.44077 2.79124 0.71729 -0.65003 1.36419 -2.79549 1.41893 -2.85004 -0.72653 -2.78376 -0.76954 1.35396 -0.00017 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00047 -0.00006 0.00006 -0.00008 0.00003 0.00004 -0.00012 -0.00014 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00004 0.00001 0.00001 0.00002 -0.00006 0.00001 0.00002 0.00002 0.00001 0.00005 0.00010 -0.00011 0.00003 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00007 -0.00001 -0.00012 -0.00001 0.00020 0.00004 -0.00009 0.00002 -0.00019 -0.00003 0.00018 0.00000 0.00001 0.00007 -0.00005 0.00012 -0.00006 -0.00006 -0.00003 -0.00001 -0.00002 0.00009 -0.00002 -0.00006 0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00007 0.00004 -0.00003 0.00004 -0.00001 -0.00007 0.00005 0.00003 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-0.00004 0.00002 -0.00015 -0.00010 -0.00006 0.00037 0.00030 0.00030 0.00004 0.00004 0.00005 0.00009 0.00009 0.00010 0.00005 0.00006 0.00006 -0.00005 0.00002 -0.00008 -0.00009 -0.00002 -0.00012 -0.00004 0.00003 -0.00008 -0.00002 -0.00009 -0.00039 0.00003 -0.00004 -0.00035 -0.00001 -0.00008 -0.00039 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00009 -0.00008 -0.00006 -0.00006 -0.00012 -0.00014 -0.00007 -0.00012 -0.00015 0.00001 -0.00005 -0.00007 0.00003 0.00010 0.00001 0.00006 0.00014 0.00005 0.00004 0.00012 0.00003 -0.00026 -0.00017 -0.00016 -0.00021 -0.00012 -0.00011 -0.00017 -0.00008 -0.00006 0.00002 0.00000 0.00004 0.00010 0.00008 0.00012 0.00001 -0.00002 0.00002 -0.00023 -0.00018 -0.00019 -0.00026 -0.00021 -0.00022 -0.00022 -0.00017 -0.00018 0.00029 0.00021 0.00022 0.00014 0.00006 0.00007 0.00018 0.00010 0.00011 0.00011 -0.00003 -0.00003 0.00006 -0.00009 -0.00008 0.00038 0.00024 0.00025 -0.00003 0.00002 0.00022 0.00005 0.00010 0.00030 0.00001 0.00005 0.00025 -0.00067 -0.00002 0.00006 -0.00013 0.00019 0.00006 -0.00008 -0.00015 0.00000 0.00006 0.00007 0.00001 -0.00001 0.00010 0.00002 0.00002 -0.00001 -0.00011 0.00000 0.00003 0.00001 0.00002 -0.00005 0.00016 -0.00012 0.00005 0.00004 0.00004 -0.00001 0.00001 0.00006 -0.00004 0.00002 -0.00003 -0.00014 -0.00002 0.00017 0.00006 -0.00006 0.00002 -0.00021 -0.00010 0.00020 0.00002 0.00005 0.00011 -0.00012 0.00010 0.00001 -0.00005 -0.00006 0.00001 0.00006 0.00009 -0.00007 -0.00005 -0.00005 -0.00003 -0.00001 0.00005 -0.00009 0.00003 0.00005 -0.00001 -0.00013 0.00001 0.00005 0.00010 -0.00002 0.00003 -0.00006 -0.00002 0.00003 0.00005 -0.00003 0.00025 0.00021 0.00043 -0.00040 -0.00022 -0.00032 -0.00027 0.00015 0.00017 0.00009 0.00000 -0.00014 -0.00043 0.00020 -0.00003 0.00008 0.00007 0.00010 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00005 0.00024 0.00044 0.00045 0.00090 0.00094 0.00090 -0.00018 -0.00004 -0.00016 -0.00029 -0.00015 -0.00027 -0.00013 0.00001 -0.00011 0.00017 0.00019 0.00009 0.00006 0.00008 -0.00001 0.00018 0.00019 0.00010 -0.00107 -0.00093 -0.00165 -0.00103 -0.00089 -0.00161 -0.00120 -0.00106 -0.00178 0.00013 0.00018 0.00012 0.00028 0.00033 0.00027 0.00003 0.00008 0.00002 0.00121 0.00118 0.00114 0.00119 0.00116 0.00112 0.00142 0.00139 0.00135 -0.00010 0.00003 -0.00007 -0.00001 0.00012 0.00002 0.00009 0.00021 0.00011 -0.00018 -0.00016 -0.00006 -0.00009 -0.00008 0.00002 -0.00018 -0.00016 -0.00006 0.00002 -0.00003 -0.00002 0.00007 0.00001 0.00003 -0.00006 -0.00012 -0.00011 -0.00016 -0.00018 -0.00009 -0.00016 -0.00018 -0.00009 -0.00002 -0.00005 0.00004 0.00015 0.00011 0.00013 0.00001 -0.00003 -0.00001 0.00009 0.00005 0.00007 0.00186 0.00189 0.00165 0.00167 0.00170 0.00146 0.00233 0.00236 0.00212 -0.00184 -0.00180 -0.00155 -0.00177 -0.00172 -0.00148 -0.00188 -0.00184 -0.00159 2.77797 2.76025 2.99530 2.94620 2.94589 2.09231 2.94598 2.94617 2.09017 2.94452 2.94724 2.08562 2.94461 2.94798 2.08507 2.08745 2.08841 2.97935 2.08934 2.08877 2.08866 2.08894 2.91394 2.10919 2.92378 2.09375 2.08723 2.09160 2.08564 2.09796 2.10157 2.08249 1.97482 1.79773 1.84803 1.95286 2.03800 1.94280 1.88210 1.79795 1.84457 1.94603 2.02087 1.93163 1.91789 1.78470 1.88478 1.99264 1.76471 2.02399 1.98832 1.78000 1.88785 1.98502 1.76687 2.02738 1.99237 1.64796 1.98571 1.97062 1.98475 1.97175 1.89599 1.80030 1.93273 1.95278 1.93821 1.96422 1.87643 1.80073 1.94989 1.93506 1.96304 1.93880 1.87716 1.99255 1.88851 1.89683 1.83699 1.91735 1.93094 1.82895 1.92396 1.96063 1.92236 1.96120 1.86760 1.81451 1.87977 1.96629 1.93245 1.98568 1.88277 1.95435 1.94431 1.85393 1.89532 1.90606 1.90907 -1.20141 3.04303 0.94540 1.16089 -0.96551 -3.04294 -0.01202 2.11584 -2.08405 -2.16075 -0.03290 2.05040 2.07641 -2.07893 0.00437 -0.59957 1.25281 -2.79967 1.41693 -3.01388 -0.78317 -2.69493 -0.84256 1.38814 -2.43566 -0.36736 1.71190 1.85915 -2.35573 -0.27648 -0.34268 1.72562 -2.47831 0.61922 -1.23461 2.81576 -1.38486 3.04448 0.81167 2.70127 0.84744 -1.38538 0.41904 -1.64892 2.55318 2.39641 0.32846 -1.75263 -1.68276 2.53247 0.45139 0.95969 -1.10594 3.00583 -0.98447 -3.05010 1.06167 3.13921 1.07358 -1.09783 -1.24153 2.96692 0.87389 0.62477 -1.44996 2.74019 2.80848 0.73375 -1.35929 -0.96646 1.09996 -3.01167 0.98024 3.04667 -1.06497 -3.13490 -1.06847 1.10308 1.24953 -0.86326 -2.95688 -0.61342 -2.72621 1.46336 -2.80505 1.36535 -0.72827 -0.00691 2.09693 -2.08109 2.06402 -2.11533 -0.01017 -2.11454 -0.01071 2.09445 2.76860 0.71746 -1.35674 0.63173 -1.41941 2.78958 -1.43844 2.79360 0.71941 -0.65187 1.36239 -2.79705 1.41716 -2.85176 -0.72801 -2.78564 -0.77138 1.35237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000014 0.005654 0.000955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.886123e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 9 12 3 4 9 13 5 10 14 6 7 15 6 8 16 17 18 8 19 20 21 22 11 23 11 24 25 26 27 28 29 30 1.4704 1.4607 1.585 1.5591 1.5588 1.1072 1.559 1.5591 1.1061 1.5581 1.5596 1.1037 1.5582 1.56 1.1034 1.1046 1.1051 1.5767 1.1056 1.1053 1.1053 1.1054 1.542 1.116 1.5473 1.1079 1.1045 1.1068 1.1037 1.1102 1.1121 1.102 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 3 4 4 9 2 2 2 5 5 10 2 2 2 6 6 7 3 3 3 6 6 8 4 4 4 5 5 17 4 4 4 8 8 19 5 5 5 7 7 21 1 1 1 2 2 11 3 3 3 11 11 24 9 9 9 10 10 26 1 1 1 28 28 29 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 4 9 13 9 13 13 5 10 14 10 14 14 6 7 15 7 15 15 6 8 16 8 16 16 5 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 2 11 23 11 23 23 11 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 113.1476 103.0041 105.892 111.8918 116.759 111.3108 107.8396 103.0141 105.6979 111.5055 115.7764 110.6731 109.8839 102.2496 107.9967 114.1637 101.1099 115.9689 113.9259 101.9857 108.1627 113.728 101.2382 116.1635 114.1569 94.4226 113.7735 112.9054 113.723 112.9713 108.6292 103.1503 110.7446 111.8852 111.0484 112.5355 107.5124 103.1726 111.7239 110.8721 112.4719 111.0819 107.5549 114.1501 108.1913 108.6557 105.2746 109.869 110.6531 104.8063 110.2258 112.3261 110.1384 112.3683 107.0133 103.9881 107.6912 112.6616 110.7164 113.767 107.8688 111.9767 111.4022 106.2238 108.5942 109.2081 109.3784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 12 12 12 9 9 9 4 4 4 9 9 9 13 13 13 3 3 3 9 9 9 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 10 10 10 14 14 14 2 2 2 5 5 5 14 14 14 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 3 3 3 8 8 8 16 16 16 3 3 3 6 6 6 16 16 16 4 4 4 19 19 19 20 20 20 1 1 1 2 2 2 23 23 23 3 3 3 24 24 24 25 25 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 9 9 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 11 23 28 29 30 5 10 14 5 10 14 5 10 14 6 7 15 6 7 15 6 7 15 1 11 23 1 11 23 1 11 23 6 8 16 6 8 16 6 8 16 11 24 25 11 24 25 11 24 25 5 17 18 5 17 18 5 17 18 8 19 20 8 19 20 8 19 20 4 17 18 4 17 18 4 17 18 7 21 22 7 21 22 7 21 22 5 21 22 5 21 22 5 21 22 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 -68.8491 174.3273 54.1418 66.4625 -55.3732 -174.3992 -0.6784 121.2307 -119.3981 -123.7853 -1.8762 117.495 118.9768 -119.1141 0.2571 -34.3623 71.77 -160.4148 81.1807 -172.6871 -44.8718 -154.4183 -48.2861 79.5292 -139.4915 -20.9947 98.179 106.5808 -134.9224 -15.7486 -19.5656 98.9313 -141.895 35.4714 -70.7485 161.3238 -79.3629 174.4172 46.4895 154.77 48.5501 -79.3776 23.94 -94.5435 146.2214 137.2361 18.7526 -100.4825 -96.4964 145.0201 25.785 54.9918 -63.3676 172.2256 -56.4055 -174.765 60.8283 179.8588 61.4993 -62.9074 -71.1242 170.0016 50.0736 35.8019 -83.0723 156.9998 160.9242 42.0499 -77.878 -55.3755 63.0251 -172.555 56.1599 174.5605 -61.0197 -179.6126 -61.212 63.2079 71.6017 -49.4507 -169.4114 -35.1375 -156.1899 83.8494 -160.7161 78.2315 -41.7292 -0.404 120.1389 -119.2453 118.259 -121.1982 -0.5824 -121.1596 -0.6167 119.9991 158.5223 40.9991 -77.8296 36.0993 -81.4239 159.7474 -82.5503 159.9265 41.0978 -37.2439 78.1624 -160.1699 81.2987 -163.2951 -41.6273 -159.4978 -44.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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4.167975 4.834596 5.122677 4.585863 2.391602 3.407402 2.736332 4.249665 4.320178 3.754523 1.783148 0.000000 5.777604 3.326615 2.701491 3.232358 2.220676 3.380352 2.244915 1.105265 4.816659 4.172791 5.110292 6.201903 3.379095 2.379974 4.241281 2.739587 4.316525 3.759290 2.990246 2.422772 0.000000 6.516567 3.994393 3.495912 3.213317 2.210004 2.856672 2.227467 1.105408 5.390617 4.811660 5.862815 6.741873 4.381084 3.672471 4.078576 2.512744 3.886698 2.687382 2.371398 2.984793 1.783411 0.000000 2.111280 2.204078 3.083477 2.682745 3.739164 2.959504 4.200174 4.723064 1.116049 2.876232 2.199403 2.650620 3.023157 4.023994 2.661404 4.467553 2.412809 3.865690 4.865698 4.610084 5.323199 5.546002 0.000000 4.246004 3.046669 2.202911 3.669799 2.674431 2.887225 4.684489 4.192951 2.854235 1.107941 2.191340 5.264202 4.002894 3.051143 4.380760 2.679339 2.310888 3.795460 5.488826 5.305241 4.621123 4.861157 2.864688 0.000000 4.526082 3.429310 2.226908 4.512999 3.254898 4.092611 5.200287 4.502488 3.409136 1.104495 2.216899 5.784734 4.008312 2.399474 5.372953 3.204844 3.857037 5.065585 6.183206 5.543870 4.498255 5.300101 3.933642 1.778636 0.000000 2.510636 2.853030 2.857665 4.352085 4.360199 4.698713 5.288173 5.287959 2.154094 2.197870 1.106808 3.943138 3.015160 3.023358 4.868558 4.877973 4.446430 5.803641 6.318348 5.290211 5.278928 6.320760 3.071336 3.098406 2.482236 0.000000 2.876740 3.438975 3.445488 4.583548 4.600849 4.536989 5.850982 5.857450 2.215250 2.233511 1.103675 4.180826 4.044682 4.055416 4.936257 4.963219 3.884161 5.568182 6.743417 6.137557 6.136626 6.757112 2.469540 2.482967 2.727490 1.786831 0.000000 2.140049 2.849926 4.422915 3.136882 5.132367 4.528624 3.976836 5.211801 2.792671 5.039725 4.208655 1.110189 2.522658 4.868019 2.639208 6.188582 4.696861 5.229192 4.501530 3.687424 5.565171 6.111386 3.103478 5.498999 5.967037 4.334708 4.830836 0.000000 2.134429 3.478109 4.925708 3.646687 5.559697 4.613130 4.932445 6.037749 2.699013 5.088203 4.085953 1.112073 3.668600 5.648442 2.948770 6.491679 4.379999 5.277074 5.362223 4.995443 6.595692 6.858997 2.417605 5.260229 6.097362 4.509645 4.320006 1.804597 0.000000 2.060945 4.093720 5.543630 4.691239 6.495785 5.882778 5.709431 6.817149 3.361796 5.731590 4.494575 1.102024 3.816801 5.979804 4.183339 7.471523 5.774538 6.664373 6.275553 5.430249 7.121176 7.764300 3.620241 6.196446 6.576832 4.477668 4.792474 1.803334 1.806776 0.000000 1.4980461 0.7847946 0.5956206 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= 155 155 155 156 156 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5717 LenP2D= 20054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.06D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.217254781951 -504.280803705708 -0.063548923757 -504.474869824287 -0.194066118579 -504.476195709014 -0.001325884727 -504.478831716878 -0.002636007863 -504.478942033949 -0.000110317072 -504.478952561547 -0.000010527597 -504.479132340927 -0.000179779381 -504.479132718282 -0.000000377355 -504.479132711162 0.000000007120 -504.479132768412 -0.000000057250 -504.479132769752 -0.000000001339 -504.479132769805 -0.000000000053 -504.479132769800 0.000000000005 -504.479132770 14 5.022445362283e+02 -2.726760395642e+03 9.434996294968e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.64257120e-01 3.24476382e-01 -2.96157223e-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 8 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 0.012840842 -0.006090977 0.004290038 -0.006319954 0.003421580 -0.006015486 -0.008110011 -0.000827773 0.003131067 -0.004724949 -0.001570537 0.003401395 -0.000393156 0.004334945 0.003022744 0.002397836 0.000119942 0.005998980 0.002153905 0.005333663 -0.002757558 -0.004161007 -0.004891899 -0.000871341 0.006697918 -0.008805261 0.011152959 0.000288625 -0.009749725 -0.001209823 0.002645309 -0.007070448 -0.003545852 0.006362508 -0.004290470 0.009120324 0.001673647 0.000341268 -0.002098305 -0.001607403 0.000031298 -0.000489148 0.003100070 0.004637840 -0.002455877 -0.002115414 -0.005335962 -0.000337736 0.004961296 -0.003255336 -0.002366621 -0.005689432 0.002893952 -0.001675273 -0.002260467 0.002391959 -0.002494448 0.002781284 0.002181856 0.003185271 0.000265876 -0.002497441 0.003888885 -0.003460316 0.000291183 -0.002146806 -0.003063310 0.000979675 -0.004512068 -0.002387911 0.000799585 -0.001906907 -0.000081007 -0.001965295 0.000493155 -0.002471381 0.004992374 -0.000977183 0.001716535 -0.001299241 -0.002688943 -0.006032647 0.010270337 0.001032749 0.001943204 0.006067232 -0.009865803 0.003049510 0.008561675 -0.000302389 0.012840842 0.004500755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -504.486899894458 -504.486939073903 -0.000039179444 -504.487034863868 -0.000095789965 -504.487035127084 -0.000000263216 -504.487035435536 -0.000000308452 -504.487035507483 -0.000000071947 -504.487035524249 -0.000000016766 -504.487035524548 -0.000000000299 -504.487035524568 -0.000000000020 -504.487035524565 0.000000000003 -504.487035525 10 5.018136022231e+02 -2.717440628154e+03 9.390344054205e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.749856 -9.934651 -9.927434 -9.895003 -9.893532 -9.890797 -9.887337 -9.886453 -9.885791 -9.884972 -9.884762 -9.881590 -0.919132 -0.791704 -0.726343 -0.659747 -0.642841 -0.623233 -0.612752 -0.578452 -0.512731 -0.503381 -0.489121 -0.463927 -0.449530 -0.430239 -0.423002 -0.401082 -0.381976 -0.378162 -0.372052 -0.363455 -0.336877 -0.315523 -0.309442 -0.299377 -0.294674 -0.291036 -0.288573 -0.281165 -0.271160 -0.263335 -0.258818 -0.257284 -0.242564 -0.191442 0.056110 0.081627 0.085627 0.093857 0.097746 0.104211 0.113444 0.119447 0.125206 0.128235 0.143580 0.147998 0.150766 0.157484 0.160848 0.168437 0.178599 0.179983 0.186189 0.189436 0.198594 0.200205 0.212855 0.214503 0.227440 0.232889 0.244845 0.252610 0.260589 0.267480 0.271842 0.290669 0.291332 0.295642 0.298271 0.317901 0.327789 0.332552 0.335546 0.341488 0.374444 0.380771 0.397050 0.404891 0.426194 0.431264 0.436599 0.443896 0.461412 0.467683 0.476471 0.480406 0.484586 0.493866 0.505744 0.512954 0.537822 0.542452 0.554367 0.572737 0.595119 0.667117 0.674975 0.695128 0.763231 0.790283 0.827912 0.880407 0.913350 0.915211 0.929217 0.948676 0.961974 0.996543 1.021073 1.028547 1.041341 1.057634 1.062068 1.087758 1.091449 1.108135 1.122647 1.155632 1.170566 1.181471 1.212699 1.215632 1.227079 1.230678 1.298485 1.320352 1.340910 1.362703 1.456253 1.502370 1.540685 1.774303 22.452679 22.524924 22.567668 22.587745 22.629996 22.650552 22.663583 22.683554 22.695513 22.700488 22.717885 41.567550 29.117799 15.959320 15.958610 15.958318 15.958561 15.958217 15.957078 15.958251 15.958114 15.956978 15.957667 15.956702 2.472428 1.272123 1.380211 1.463877 1.429812 1.499098 1.407299 1.585600 1.310714 1.453168 1.268537 1.268762 1.004749 1.219882 1.012637 1.194910 1.148072 1.132651 1.029793 1.067278 1.164924 1.330244 1.153010 1.254323 1.274893 1.331446 1.312979 1.377959 1.259019 1.367922 1.335276 1.449648 1.836106 2.181837 1.633788 1.087381 1.281272 1.143746 1.178361 1.136655 1.129805 1.151517 1.236293 1.219773 1.293778 1.288801 1.295053 1.160866 1.208862 1.244971 1.363252 1.345853 1.280713 1.248731 1.530069 1.172632 1.425845 1.447201 1.439673 1.390666 1.352398 1.264377 1.630962 1.348979 1.414176 1.381716 1.536715 1.327618 1.513793 1.456460 2.112352 1.659513 1.505361 1.596477 1.572585 1.546721 1.824457 2.041534 2.082535 1.647591 2.357890 2.784360 2.079234 2.830038 2.343272 2.436830 2.202275 2.292176 1.847219 1.444430 1.857665 1.969170 1.945687 1.877522 1.681170 1.768996 1.869546 1.730437 1.844795 2.473386 2.572073 2.898541 2.892067 2.949415 3.004625 2.958728 3.040025 3.031303 2.918893 2.966728 2.900312 2.914720 2.851008 2.680083 2.839493 2.734868 2.650610 2.702893 2.871739 2.719524 2.700447 2.815961 2.881345 2.776905 2.800833 2.839686 2.924127 2.963386 2.980780 2.948831 3.045700 5.177797 57.419823 57.397640 57.412558 57.418076 57.413372 57.400713 57.407810 57.375562 57.371251 57.376834 57.386625 105.843871 5.018136022231D+02 PT1253.200S Thu Mar 8 10:51:46 2018 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 O 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 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0.02342 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13239 0.85936 0.94594 0.90972 1.14184 0.98486 1.28307 0.36797 0.18664 0.44804 1.17436 0.81403 0.72208 0.59391 0.85861 0.86388 0.88675 0.02813 0.08416 0.09751 1.17438 0.81405 0.72229 0.58944 0.85793 0.84142 0.89817 0.03736 0.02404 0.13919 1.17438 0.81406 0.72499 0.59442 0.86679 0.88211 0.84955 0.07728 0.15065 0.07059 1.17439 0.81408 0.72591 0.58840 0.86836 0.88823 0.83925 0.08207 0.17379 0.04212 1.17433 0.81415 0.72272 0.64018 0.89678 0.86471 0.88521 0.25146 0.15340 0.12564 1.17434 0.81421 0.72349 0.63572 0.86569 0.87708 0.89891 0.13351 0.15807 0.19459 1.17434 0.81421 0.72368 0.63347 0.89429 0.84287 0.90461 0.19143 0.09360 0.19987 1.17450 0.81396 0.74274 0.57062 0.77929 0.85391 0.89532 0.06060 0.03869 0.16820 1.17430 0.81421 0.72248 0.64101 0.85035 0.89583 0.90970 0.09988 0.18835 0.21759 1.17430 0.81417 0.72598 0.62550 0.88180 0.85365 0.92707 0.12539 0.11748 0.22644 1.17436 0.81432 0.74765 0.66730 0.96253 0.72799 0.94062 0.21637 0.07097 0.19341 0.51621 0.24487 0.52021 0.25527 0.51922 0.24406 0.51842 0.24329 0.51669 0.25813 0.51488 0.26283 0.51637 0.25736 0.51603 0.27831 0.51604 0.27776 0.51636 0.25842 0.51696 0.28496 0.51514 0.27218 0.51630 0.25991 0.51067 0.27199 0.51527 0.26034 0.51414 0.27824 0.51240 0.29268 0.51422 0.25559 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 O 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 -0.259827 -0.123414 -0.098266 -0.204820 -0.196606 -0.528578 -0.475589 -0.472352 -0.097823 -0.513706 -0.471775 -0.515532 0.238918 0.224516 0.236718 0.238282 0.225180 0.222295 0.226277 0.205661 0.206204 0.225211 0.198078 0.212681 0.223796 0.217343 0.224386 0.207627 0.194926 0.230187 0.00000 -5.29667819e-01 2.79526994e-01 -2.67518484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3463 0.7105 -0.6800 1.6672 -79.3674 -70.5626 -73.5138 2.4841 -1.9799 -0.5505 -4.8862 3.9187 0.9675 2.4841 -1.9799 -0.5505 -13.9822 -0.0302 3.4002 12.4580 8.7196 -7.3645 1.7794 -2.5742 1.3682 0.8043 -1673.4191 -863.3016 -286.3679 15.0621 4.9975 1.9919 -8.3479 -2.0580 -5.1879 -381.7181 -322.3515 -189.6553 -4.0214 5.7159 -6.9449 0 -504.4870355 4.922E-9 3.29E-5 -3.6327486,2.9134307,0.7193179,1.846853,-1.4720037,-0.4093035 C01 [X(C11H18O1)] -0.5296678 0.279527 -0.2675185 @ -0.000113701 -0.000079048 -0.000049195 -0.000056776 0.000012197 0.000003935 0.000016464 -0.000030590 -0.000003382 0.000025560 -0.000034748 0.000003844 0.000033169 -0.000011551 0.000015679 -0.000028543 0.000010860 -0.000013620 -0.000019131 -0.000020684 0.000035018 0.000005232 0.000037300 0.000004446 0.000188651 0.000086070 0.000032722 0.000007398 0.000076316 -0.000041865 -0.000022958 -0.000005888 0.000056133 0.000006666 -0.000011698 0.000001964 0.000008256 0.000001578 0.000015368 0.000004312 0.000013790 0.000003107 -0.000004868 0.000007754 -0.000003962 -0.000007906 -0.000004889 0.000004749 0.000002009 -0.000010496 0.000004245 -0.000007176 -0.000004240 0.000009875 0.000007320 0.000001239 0.000000173 0.000008752 0.000007489 0.000009306 0.000005171 -0.000005249 0.000009679 -0.000003451 -0.000002430 0.000009841 -0.000036780 -0.000009277 -0.000045545 -0.000012916 -0.000014132 -0.000005888 0.000012762 -0.000011752 -0.000006652 0.000012215 0.000001851 0.000006214 -0.000005851 0.000006297 -0.000010760 -0.000004615 0.000004372 -0.000002653 -0.000013513 0.000001670 -0.000030038 -0.000005753 -0.000012111 -0.000012736 148.1171 AuxInfo=1/0/N:12,8,7,10,11,6,5,4,3,9,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s5s7;s1s2;s3;s9s10;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000261676 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,8,7,10,11,6,5,4,3,9,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s5s7;s1s2;s3;s9s10;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21730.inp" -scrdir="/scratch/" chk=000261676-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 000261676 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000362 0.000089 0.015996 0.005928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.978190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.1056109456 156 360 156 46 46 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 30 30 30 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 0 148.1171 AuxInfo=1/0/N:12,8,7,10,11,6,5,4,3,9,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s5s7;s1s2;s3;s9s10;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.543108 0.000000 3.736992 1.585012 0.000000 3.605194 1.559130 2.460754 0.000000 4.883787 2.460816 1.558989 2.286991 0.000000 4.513848 2.426843 2.422286 1.558142 1.558225 0.000000 4.783538 2.523031 2.983388 1.559574 2.457700 2.407608 0.000000 5.506902 2.973702 2.525876 2.457026 1.559952 2.410180 1.576662 0.000000 1.470395 1.558798 2.509024 2.655038 3.559622 3.212799 3.969359 4.427859 0.000000 3.708060 2.506071 1.559126 3.533261 2.641082 3.171921 4.421410 3.965679 2.434190 0.000000 2.440404 2.464575 2.461275 3.766770 3.771198 3.883851 4.903951 4.902719 1.542014 1.547263 0.000000 1.460675 3.105370 4.595208 3.621261 5.449341 4.783115 4.735943 5.816361 2.446265 4.860934 3.774437 0.000000 2.548319 1.107170 2.246490 2.216173 3.223642 3.386647 2.682891 3.307918 2.170972 3.265525 3.019895 2.996502 0.000000 4.226939 2.240764 1.106073 3.222323 2.207117 3.378596 3.317163 2.677678 3.251867 2.197119 3.017268 5.135460 2.403306 0.000000 3.532392 2.248931 3.454652 1.103653 3.339687 2.269773 2.246425 3.449614 2.885076 4.326121 4.257884 3.137047 2.743042 4.234267 0.000000 5.750462 3.453951 2.243254 3.340305 1.103359 2.271925 3.450871 2.249354 4.356862 2.868159 4.261560 6.428212 4.232708 2.726624 4.345386 0.000000 4.307108 2.722348 2.713168 2.244026 2.243481 1.104617 3.428289 3.430012 2.939769 2.882648 3.467597 4.694428 3.808434 3.797068 2.689404 2.689728 0.000000 5.483776 3.436497 3.433578 2.233734 2.234624 1.105143 2.664233 2.669851 4.247873 4.206729 4.972301 5.566764 4.303168 4.296385 2.685018 2.690426 1.794838 0.000000 5.588558 3.493814 3.998687 2.208214 3.206447 2.845051 1.105631 2.227207 4.818940 5.371580 5.860053 5.316934 3.682364 4.387507 2.508356 4.071818 3.875633 2.669383 0.000000 4.695064 2.705037 3.350926 2.222409 3.240945 3.381985 1.105316 2.245751 4.167975 4.834596 5.122678 4.585863 2.391603 3.407402 2.736333 4.249666 4.320179 3.754523 1.783148 0.000000 5.777604 3.326615 2.701491 3.232358 2.220677 3.380352 2.244915 1.105265 4.816660 4.172792 5.110292 6.201903 3.379095 2.379975 4.241282 2.739587 4.316525 3.759290 2.990245 2.422772 0.000000 6.516567 3.994393 3.495911 3.213317 2.210004 2.856671 2.227467 1.105408 5.390617 4.811659 5.862814 6.741873 4.381084 3.672471 4.078576 2.512744 3.886697 2.687382 2.371398 2.984793 1.783411 0.000000 2.111279 2.204078 3.083477 2.682744 3.739163 2.959504 4.200174 4.723063 1.116049 2.876232 2.199403 2.650621 3.023157 4.023993 2.661404 4.467552 2.412809 3.865689 4.865698 4.610084 5.323199 5.546002 0.000000 4.246004 3.046669 2.202911 3.669798 2.674430 2.887225 4.684488 4.192950 2.854236 1.107941 2.191340 5.264202 4.002894 3.051143 4.380761 2.679338 2.310888 3.795460 5.488825 5.305241 4.621123 4.861156 2.864688 0.000000 4.526081 3.429309 2.226908 4.512998 3.254898 4.092611 5.200286 4.502488 3.409136 1.104494 2.216899 5.784733 4.008311 2.399473 5.372953 3.204844 3.857036 5.065585 6.183205 5.543870 4.498256 5.300100 3.933641 1.778635 0.000000 2.510636 2.853030 2.857665 4.352085 4.360199 4.698713 5.288173 5.287959 2.154094 2.197870 1.106808 3.943139 3.015159 3.023358 4.868559 4.877973 4.446430 5.803641 6.318348 5.290212 5.278928 6.320760 3.071336 3.098406 2.482235 0.000000 2.876739 3.438975 3.445489 4.583548 4.600849 4.536989 5.850983 5.857450 2.215250 2.233512 1.103675 4.180827 4.044682 4.055416 4.936257 4.963219 3.884162 5.568182 6.743417 6.137558 6.136626 6.757112 2.469541 2.482968 2.727489 1.786830 0.000000 2.140049 2.849925 4.422914 3.136882 5.132367 4.528625 3.976836 5.211801 2.792670 5.039725 4.208655 1.110189 2.522658 4.868019 2.639208 6.188582 4.696862 5.229192 4.501530 3.687425 5.565171 6.111385 3.103478 5.498998 5.967036 4.334708 4.830836 0.000000 2.134428 3.478109 4.925707 3.646686 5.559696 4.613130 4.932444 6.037749 2.699011 5.088202 4.085953 1.112073 3.668599 5.648441 2.948769 6.491679 4.379999 5.277073 5.362222 4.995443 6.595691 6.858996 2.417605 5.260229 6.097361 4.509644 4.320005 1.804597 0.000000 2.060946 4.093720 5.543631 4.691239 6.495785 5.882778 5.709430 6.817148 3.361795 5.731590 4.494576 1.102024 3.816801 5.979804 4.183339 7.471523 5.774538 6.664372 6.275552 5.430249 7.121176 7.764300 3.620242 6.196446 6.576831 4.477668 4.792474 1.803334 1.806776 0.000000 C11H18O 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 0 148.1171 AuxInfo=1/0/N:12,8,7,10,11,6,5,4,3,9,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s5s7;s1s2;s3;s9s10;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4980462 0.7847946 0.5956207 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= 5886 NPrTT= 29226 LenC2= 5717 LenP2D= 20054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.06D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 156 156 156 156 156 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.239786677089 -504.300772660613 -0.060985983524 -504.483040810866 -0.182268150254 -504.484158633422 -0.001117822555 -504.486761746311 -0.002603112889 -504.486872857882 -0.000111111572 -504.486883764306 -0.000010906423 -504.487019954811 -0.000136190505 -504.487020160337 -0.000000205527 -504.487020187894 -0.000000027557 -504.487020222018 -0.000000034124 -504.487020222420 -0.000000000401 -504.487020222500 -0.000000000080 -504.487020222494 0.000000000006 -504.487020222 14 5.018137588045e+02 -2.717440958495e+03 9.390345685228e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931964. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.44D-15 1.08D-09 XBig12= 9.84D+01 1.84D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 8.61D+00 4.66D-01. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 1.98D-02 1.30D-02. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 3.70D-06 1.58D-04. 40 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 2.00D-10 1.21D-06. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 6.55D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.827 -0.618 115.309 0.411 0.253 95.449 180.552 -2.538 180.166 -2.453 -0.313 170.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1450.500S Thu Mar 8 10:57:55 2018 -18.74984 -9.93464 -9.92742 -9.89500 -9.89353 -9.89080 -9.88733 -9.88645 -9.88579 -9.88498 -9.88477 -9.88159 -0.91912 -0.79170 -0.72635 -0.65975 -0.64284 -0.62323 -0.61275 -0.57845 -0.51273 -0.50338 -0.48912 -0.46393 -0.44953 -0.43023 -0.42300 -0.40108 -0.38197 -0.37816 -0.37206 -0.36346 -0.33688 -0.31552 -0.30944 -0.29938 -0.29468 -0.29103 -0.28857 -0.28116 -0.27116 -0.26334 -0.25882 -0.25728 -0.24256 -0.19143 0.05613 0.08165 0.08562 0.09387 0.09775 0.10421 0.11344 0.11945 0.12521 0.12823 0.14359 0.14800 0.15077 0.15748 0.16085 0.16844 0.17860 0.17998 0.18620 0.18944 0.19860 0.20021 0.21286 0.21451 0.22744 0.23289 0.24485 0.25261 0.26059 0.26749 0.27185 0.29067 0.29134 0.29564 0.29828 0.31791 0.32779 0.33256 0.33555 0.34150 0.37446 0.38077 0.39705 0.40490 0.42619 0.43127 0.43661 0.44390 0.46140 0.46768 0.47649 0.48040 0.48459 0.49387 0.50577 0.51295 0.53783 0.54247 0.55437 0.57276 0.59512 0.66712 0.67497 0.69515 0.76323 0.79033 0.82793 0.88041 0.91335 0.91521 0.92922 0.94868 0.96198 0.99655 1.02107 1.02855 1.04135 1.05763 1.06206 1.08776 1.09145 1.10814 1.12265 1.15563 1.17056 1.18146 1.21270 1.21563 1.22708 1.23068 1.29849 1.32035 1.34091 1.36273 1.45624 1.50237 1.54068 1.77431 22.45268 22.52493 22.56767 22.58775 22.63000 22.65055 22.66358 22.68355 22.69551 22.70050 22.71789 41.56756 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 O 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 -0.259865 -0.123475 -0.098417 -0.204480 -0.196346 -0.528781 -0.475671 -0.472425 -0.097543 -0.513881 -0.471849 -0.515468 0.238839 0.224572 0.236638 0.238241 0.225204 0.222324 0.226296 0.205644 0.206197 0.225219 0.198025 0.212722 0.223832 0.217377 0.224396 0.207591 0.194905 0.230178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.259865 0.115364 0.126155 0.032158 0.041896 -0.081253 -0.043731 -0.041008 0.100482 -0.077328 -0.030076 0.117206 0.00000 -5.10766294e-01 -3.07394017e-01 2.73775813e-01 1.22826665e+02 -6.18154363e-01 1.15308973e+02 4.11258473e-01 2.53466475e-01 9.54494533e+01 -19.1989 -7.7432 -0.0006 -0.0001 0.0002 10.4678 80.4662 102.8790 128.6695 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 80.4051 102.8618 128.4853 193.8756 197.7248 246.5683 261.6204 304.6952 372.2129 409.8328 430.1527 473.4567 529.3017 547.4048 653.0655 732.8038 754.6026 791.0216 830.4849 848.6446 871.6948 882.6354 889.5828 916.4577 921.5303 934.1480 958.4263 961.0011 990.0688 998.6849 1030.7250 1035.3624 1044.7515 1054.0852 1068.9349 1107.6852 1115.8165 1118.8006 1121.7964 1136.1686 1153.3698 1172.9328 1176.8706 1193.8695 1207.0800 1219.4382 1254.6553 1259.9652 1265.9427 1271.3397 1282.7512 1284.4610 1289.5796 1293.5433 1306.6211 1318.8080 1323.7055 1351.7953 1434.7233 1457.4852 1463.9628 1466.8916 1471.2009 1477.3207 1479.0848 1490.8035 2905.4997 2922.7854 2983.7025 2990.5606 2995.9055 2997.9884 3003.5183 3004.2244 3005.3796 3014.3609 3041.2694 3046.3656 3054.0876 3057.7600 3067.1873 3073.1016 3075.9810 3094.4218 2.8230 2.7289 2.4502 2.0732 1.5067 1.8336 2.0659 3.0110 2.9724 3.8137 3.0983 2.0655 2.8115 2.7171 2.9535 3.5042 2.7428 1.8314 2.1442 2.0855 2.0156 2.7928 2.7510 2.2815 3.0075 2.3806 2.1184 1.6576 1.8710 1.9604 1.4592 1.4808 1.8059 2.5039 2.5060 1.2002 1.8532 1.4242 1.5446 1.3036 1.5332 1.5712 1.6444 1.7709 1.5982 1.3592 1.3440 1.3551 1.3551 1.4413 1.4479 1.4244 1.3488 1.4774 1.4674 1.6326 1.5017 1.3693 1.1406 1.0566 1.0820 1.0876 1.0942 1.0769 1.0671 1.0986 1.0825 1.0357 1.0644 1.0587 1.0904 1.0938 1.0635 1.0602 1.0624 1.0866 1.0933 1.0982 1.0972 1.0930 1.1048 1.1050 1.1038 1.0973 0.0108 0.0170 0.0238 0.0459 0.0347 0.0657 0.0833 0.1647 0.2426 0.3774 0.3378 0.2728 0.4641 0.4797 0.7422 1.1087 0.9202 0.6751 0.8713 0.8849 0.9024 1.2819 1.2827 1.1290 1.5048 1.2240 1.1465 0.9019 1.0806 1.1520 0.9134 0.9353 1.1613 1.6392 1.6871 0.8676 1.3594 1.0504 1.1452 0.9915 1.2017 1.2736 1.3419 1.4871 1.3720 1.1909 1.2465 1.2675 1.2795 1.3725 1.4037 1.3846 1.3216 1.4565 1.4760 1.6730 1.5503 1.4743 1.3833 1.3224 1.3663 1.3788 1.3954 1.3848 1.3755 1.4385 5.3842 5.2127 5.5828 5.5785 5.7663 5.7925 5.6526 5.6379 5.6537 5.8173 5.9580 6.0049 6.0297 6.0211 6.1238 6.1486 6.1532 6.1908 0.2684 4.2226 1.0893 1.7048 0.1677 3.2215 0.7661 1.8289 0.7009 3.8965 3.5756 0.0988 0.6308 3.3630 1.7799 0.2960 2.5831 1.3537 3.2543 3.2173 2.5442 2.9932 8.8177 3.9703 2.4282 5.0640 6.7424 0.7600 1.9052 9.4540 0.0216 1.0285 5.6105 41.2418 56.1280 2.7279 4.7029 2.0309 0.6872 2.6933 1.4102 3.6231 3.4458 2.9981 2.1140 0.6676 2.0133 1.4101 0.3031 0.3433 1.8662 1.0682 1.2722 3.8470 3.6730 3.3980 2.6518 22.4813 4.3015 9.3335 3.3020 2.2979 12.3450 23.5790 9.2483 9.0701 37.3107 74.4775 29.8218 26.0273 34.9460 31.2748 39.9196 75.6938 36.4602 39.7367 67.8979 34.7252 41.2723 17.1195 26.1037 90.2619 54.7852 40.9911 8 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 0.00 0.03 -0.04 0.00 -0.02 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