Gaussian 09 GINC-KIMIK2031 CBGUSER 000021634 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:7,8,13,4,5,15,14,12,11,3,6,10,9,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s9;s10;s10;s11;s12s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29366.inp" -scrdir="/scratch/" chk=000021634.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000021634 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 6 9 3 4 5 6 16 17 7 18 19 8 20 21 22 23 24 25 26 27 28 29 10 11 12 13 14 30 15 31 32 33 34 15 35 36 1.4216 1.3451 1.4625 1.4624 1.4624 1.5203 1.0984 1.0957 1.5192 1.095 1.0972 1.5192 1.0931 1.0972 1.0983 1.0928 1.0944 1.0955 1.0961 1.0943 1.0955 1.096 1.404 1.4036 1.3949 1.4931 1.3948 1.0866 1.3948 1.0868 1.0951 1.095 1.0953 1.3947 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 2 6 6 16 2 2 2 7 7 18 2 2 2 8 8 20 1 1 1 3 3 22 4 4 4 24 24 25 5 5 5 27 27 28 1 1 10 9 9 12 9 9 14 10 10 15 10 10 10 32 32 33 11 11 15 12 12 14 1 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 4 5 5 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 3 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 10 11 11 12 13 13 14 30 30 15 31 31 32 33 34 33 34 34 15 35 35 14 36 36 118.5453 110.4577 110.4557 110.4582 110.6765 111.9195 111.9222 109.8457 105.8704 106.3484 111.1824 110.6011 111.9747 105.6607 109.5751 107.5939 111.1879 111.3573 112.1318 104.1525 109.9138 107.7522 108.7439 111.5719 105.6508 108.6214 112.4382 109.8247 112.5542 111.8783 109.4578 109.1203 106.3543 107.1905 112.4856 111.791 109.5864 108.9856 106.4446 107.2795 121.3789 119.8641 118.7571 120.6065 120.1186 119.2749 120.6278 121.9007 117.452 120.0025 120.9238 119.0737 110.3189 110.3093 111.9481 109.1461 107.4726 107.5388 120.0007 120.0357 119.9627 120.0055 120.0084 119.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 1 1 11 11 1 1 10 10 9 9 13 13 9 9 9 12 12 12 9 9 30 30 10 10 31 31 11 11 35 35 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 6 6 6 9 9 3 3 3 3 3 3 4 4 4 4 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 22 23 10 11 6 16 17 6 16 17 7 18 19 7 18 19 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 13 12 13 14 30 14 30 15 31 15 31 32 33 34 32 33 34 15 35 15 35 14 36 14 36 12 36 12 36 -150.9167 -31.1313 88.176 150.0049 -30.0062 -178.2293 58.8827 -60.3924 59.2703 -63.6177 177.1072 57.5042 174.5656 -65.4412 -179.9969 -62.9355 57.0577 -177.5015 -61.8342 58.9936 59.9984 175.6657 -63.5064 179.2593 57.6551 -64.1032 -56.6566 -178.2608 59.981 57.7821 -63.8221 174.4197 -75.7594 47.538 166.2003 164.2045 -72.4981 46.1642 48.5547 171.8521 -69.4856 -74.7433 48.2592 167.0616 165.2199 -71.7776 47.0247 50.0191 173.0216 -68.1761 179.981 -0.0126 -0.008 179.9984 -179.9743 -1.6206 0.0149 178.3686 0.0003 -179.9684 179.9939 0.0253 -59.6191 61.0425 -179.2498 120.3872 -118.9512 0.7566 -0.0141 179.6222 -178.4391 1.1972 0.0008 -179.909 179.97 0.0602 0.0061 179.9159 -179.6304 0.2794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7884 LenP2D= 25510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.67D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00222 0.00397 0.00532 0.00710 0.00817 0.00895 0.00958 0.01593 0.02045 0.02084 0.02111 0.02132 0.02152 0.02158 0.02159 0.02163 0.02175 0.02297 0.04414 0.04789 0.04868 0.05406 0.05540 0.05578 0.05597 0.05650 0.05685 0.05719 0.05743 0.05785 0.07213 0.07240 0.09040 0.09449 0.09562 0.11045 0.12546 0.12903 0.13030 0.13393 0.15458 0.15830 0.15976 0.16000 0.16000 0.16004 0.16005 0.16011 0.16021 0.16036 0.16066 0.16117 0.16274 0.17734 0.19509 0.20255 0.21726 0.22084 0.22655 0.22804 0.23970 0.24753 0.25033 0.25656 0.29417 0.30486 0.30648 0.31358 0.33208 0.33861 0.33913 0.33937 0.34028 0.34130 0.34170 0.34189 0.34193 0.34223 0.34239 0.34250 0.34296 0.34382 0.34419 0.34516 0.34658 0.34848 0.35155 0.35257 0.35276 0.35678 0.36654 0.37126 0.38028 0.39753 0.42045 0.42606 0.45671 0.46034 0.46474 0.48211 0.50906 RFO step: Lambda=-9.40803232D-09. 1 2 0.00052045 0.00000012 0.00000009 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.78443 2.65948 2.80435 2.80991 2.81361 2.90004 2.10631 2.08615 2.91116 2.08814 2.11592 2.91115 2.09082 2.11627 2.09286 2.09657 2.08889 2.08603 2.09029 2.08809 2.08622 2.09017 2.69663 2.67496 2.66928 2.86284 2.67300 2.06725 2.67690 2.07267 2.08955 2.08943 2.08523 2.66511 2.07083 2.06956 2.05885 1.98150 1.96488 1.98031 1.92098 1.96400 1.91589 1.90628 1.89245 1.86216 1.96931 1.87903 1.94481 1.89348 1.91550 1.85720 1.97495 1.87870 1.94177 1.89360 1.91597 1.85384 1.86247 1.92967 1.91791 1.92025 1.93724 1.89649 1.95288 1.92233 1.92786 1.88385 1.87699 1.89825 1.95491 1.92231 1.92662 1.88310 1.87667 1.89852 2.00664 2.16071 2.11583 2.05545 2.09577 2.13197 2.08665 2.10981 2.08673 2.12502 2.06856 2.08961 1.93929 1.94021 1.93712 1.85374 1.89511 1.89568 2.09893 2.08441 2.09984 2.08450 2.09695 2.10174 -3.12442 -1.03644 1.05693 3.13264 -0.00896 -2.46204 1.69061 -0.38037 1.54091 -0.58962 -2.66060 1.29050 -2.90388 -0.87363 -2.72014 -0.63135 1.39891 -2.69115 -0.59898 1.42536 1.31120 -2.87982 -0.85547 -3.07333 1.11581 -0.98393 -0.90895 -3.00300 1.18045 1.11394 -0.98011 -3.07985 -1.06741 1.02802 3.12527 3.13533 -1.05242 1.04482 1.11277 -3.07498 -0.97773 -1.08963 1.00616 3.10294 3.10993 -1.07745 1.01932 1.09106 -3.09633 -0.99955 3.14110 -0.00228 -0.00048 3.13931 -3.14111 0.00226 0.00047 -3.13934 0.00009 3.14136 -3.13967 0.00160 -1.03225 1.02832 3.14031 2.10747 -2.11515 -0.00316 -0.00006 -3.14112 3.13978 -0.00128 0.00031 3.14127 -3.14096 0.00000 -0.00033 -3.14128 3.14073 -0.00022 -0.00003 -0.00003 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00001 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 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00007 -0.00010 -0.00003 0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 0.00003 0.00008 0.00005 -0.00006 0.00002 -0.00003 0.00005 0.00000 0.00003 0.00003 -0.00006 0.00000 0.00005 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00006 -0.00001 0.00000 0.00005 0.00004 0.00002 -0.00006 0.00000 -0.00005 -0.00005 0.00004 -0.00003 -0.00001 0.00002 0.00002 -0.00006 -0.00002 0.00001 -0.00001 0.00004 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00008 0.00007 0.00003 -0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00009 -0.00011 -0.00014 0.00013 0.00014 0.00014 0.00010 0.00008 -0.00004 -0.00007 -0.00009 -0.00002 0.00001 -0.00002 0.00016 0.00020 0.00016 0.00018 0.00023 0.00022 0.00002 0.00007 0.00005 -0.00035 -0.00040 -0.00029 -0.00034 -0.00039 -0.00028 -0.00028 -0.00033 -0.00022 0.00010 0.00008 0.00012 0.00012 0.00011 0.00014 0.00011 0.00009 0.00013 0.00023 0.00016 0.00020 0.00022 0.00016 0.00020 0.00019 0.00012 0.00017 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00022 0.00018 0.00019 0.00020 0.00017 0.00018 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00003 0.00001 -0.00006 0.00008 -0.00002 0.00004 -0.00007 -0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00007 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 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0.00000 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00009 0.00007 0.00009 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00006 -0.00005 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00010 -0.00002 0.00000 0.00003 0.00008 0.00003 -0.00008 -0.00001 -0.00006 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00007 0.00002 0.00000 -0.00002 0.00005 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00012 0.00011 0.00003 -0.00006 0.00003 -0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00013 -0.00015 -0.00015 0.00007 0.00002 -0.00002 0.00000 -0.00002 -0.00015 -0.00013 -0.00015 -0.00009 -0.00004 -0.00010 0.00009 0.00014 0.00008 0.00039 0.00048 0.00045 0.00022 0.00031 0.00028 -0.00044 -0.00052 -0.00038 -0.00045 -0.00053 -0.00039 -0.00045 -0.00053 -0.00040 0.00007 0.00009 0.00007 0.00008 0.00009 0.00008 0.00008 0.00009 0.00008 0.00042 0.00036 0.00041 0.00039 0.00033 0.00038 0.00035 0.00029 0.00034 -0.00001 -0.00001 0.00004 0.00004 0.00003 -0.00001 -0.00002 -0.00006 -0.00003 -0.00002 -0.00003 -0.00002 0.00062 0.00056 0.00057 0.00062 0.00056 0.00057 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 2.78430 2.65936 2.80434 2.80993 2.81361 2.90005 2.10632 2.08616 2.91115 2.08815 2.11595 2.91116 2.09083 2.11628 2.09288 2.09660 2.08890 2.08603 2.09028 2.08810 2.08623 2.09016 2.69667 2.67499 2.66930 2.86284 2.67297 2.06726 2.67688 2.07268 2.08955 2.08944 2.08523 2.66513 2.07084 2.06956 2.05894 1.98156 1.96497 1.98030 1.92100 1.96399 1.91591 1.90626 1.89243 1.86217 1.96937 1.87898 1.94479 1.89352 1.91548 1.85719 1.97492 1.87868 1.94174 1.89370 1.91596 1.85384 1.86250 1.92975 1.91794 1.92017 1.93723 1.89643 1.95290 1.92234 1.92782 1.88384 1.87700 1.89825 1.95485 1.92232 1.92662 1.88307 1.87672 1.89855 2.00667 2.16069 2.11583 2.05542 2.09577 2.13199 2.08666 2.10969 2.08684 2.12504 2.06851 2.08964 1.93927 1.94020 1.93712 1.85370 1.89516 1.89569 2.09893 2.08442 2.09983 2.08449 2.09696 2.10173 -3.12454 -1.03660 1.05678 3.13271 -0.00893 -2.46206 1.69061 -0.38039 1.54076 -0.58975 -2.66075 1.29042 -2.90392 -0.87373 -2.72005 -0.63121 1.39899 -2.69076 -0.59850 1.42581 1.31142 -2.87950 -0.85519 -3.07376 1.11529 -0.98431 -0.90939 -3.00352 1.18006 1.11349 -0.98064 -3.08025 -1.06734 1.02811 3.12534 3.13541 -1.05233 1.04490 1.11285 -3.07489 -0.97766 -1.08922 1.00652 3.10335 3.11032 -1.07712 1.01970 1.09141 -3.09603 -0.99921 3.14110 -0.00229 -0.00044 3.13935 -3.14108 0.00225 0.00046 -3.13940 0.00006 3.14134 -3.13970 0.00158 -1.03162 1.02889 3.14088 2.10809 -2.11458 -0.00259 -0.00007 -3.14114 3.13980 -0.00126 0.00031 3.14128 -3.14096 0.00001 -0.00030 -3.14127 3.14076 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.002368 0.000520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.060761e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 6 9 3 4 5 6 16 17 7 18 19 8 20 21 22 23 24 25 26 27 28 29 10 11 12 13 14 30 15 31 32 33 34 15 35 36 1.4735 1.4073 1.484 1.4869 1.4889 1.5346 1.1146 1.1039 1.5405 1.105 1.1197 1.5405 1.1064 1.1199 1.1075 1.1095 1.1054 1.1039 1.1061 1.105 1.104 1.1061 1.427 1.4155 1.4125 1.5149 1.4145 1.0939 1.4166 1.0968 1.1057 1.1057 1.1035 1.4103 1.0958 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 4 2 2 2 6 6 16 2 2 2 7 7 18 2 2 2 8 8 20 1 1 1 3 3 22 4 4 4 24 24 25 5 5 5 27 27 28 1 1 10 9 9 12 9 9 14 10 10 15 10 10 10 32 32 33 11 11 15 12 12 14 1 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 4 5 5 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 3 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 10 11 11 12 13 13 14 30 30 15 31 31 32 33 34 33 34 34 15 35 35 14 36 36 117.9636 113.5314 112.5793 113.4632 110.0642 112.529 109.7726 109.2219 108.4291 106.6939 112.8331 107.6606 111.4294 108.4884 109.7501 106.4099 113.156 107.6418 111.255 108.4954 109.7772 106.2173 106.7116 110.5617 109.8879 110.0222 110.9955 108.6611 111.8919 110.1412 110.458 107.9368 107.5436 108.7617 112.0083 110.1401 110.3873 107.8934 107.5253 108.7773 114.9722 123.7997 121.228 117.7684 120.0789 122.1526 119.5563 120.8831 119.5606 121.7545 118.5198 119.7257 111.113 111.1659 110.9888 106.2113 108.5817 108.6144 120.2599 119.428 120.3121 119.4329 120.1464 120.4206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 1 1 11 11 1 1 10 10 9 9 13 13 9 9 9 12 12 12 9 9 30 30 10 10 31 31 11 11 35 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 6 6 6 9 9 3 3 3 3 3 3 4 4 4 4 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 22 23 10 11 6 16 17 6 16 17 7 18 19 7 18 19 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 13 12 13 14 30 14 30 15 31 15 31 32 33 34 32 33 34 15 35 15 35 14 36 14 36 12 36 12 -179.0159 -59.3839 60.5575 179.4872 -0.5131 -141.0647 96.8649 -21.7937 88.2877 -33.7827 -152.4414 73.9404 -166.3803 -50.0554 -155.8528 -36.1735 80.1514 -154.1914 -34.3191 81.6673 75.1264 -165.0013 -49.0149 -176.0887 63.9311 -56.3752 -52.0787 -172.059 67.6348 63.824 -56.1563 -176.4625 -61.1581 58.9014 179.0646 179.6412 -60.2993 59.864 63.7572 -176.1833 -56.02 -62.4315 57.649 177.7856 178.186 -61.7336 58.403 62.5132 -177.4064 -57.2698 179.972 -0.1309 -0.0277 179.8694 -179.9726 0.1292 0.0271 -179.8711 0.0051 179.9867 -179.8898 0.0918 -59.1433 58.9186 179.9264 120.7492 -121.189 -0.1811 -0.0034 -179.9731 179.8962 -0.0735 0.0179 179.9814 -179.9635 0.0001 -0.0187 -179.9821 179.9508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:7,8,13,4,5,15,14,12,11,3,6,10,9,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s9;s10;s10;s11;s12s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.685875 0.000000 2.391896 1.462494 0.000000 4.794097 1.462372 2.402592 0.000000 4.163727 1.462446 2.402623 2.402560 0.000000 1.421602 2.453621 1.520277 3.754776 2.865466 0.000000 5.033122 2.460115 2.856859 1.519235 3.758879 4.247557 0.000000 5.608790 2.460265 3.758520 2.882156 1.519245 4.244341 4.278387 0.000000 1.345065 4.773243 3.599849 5.965919 5.211784 2.378573 6.110628 6.570723 0.000000 2.397326 5.892277 4.609154 6.942210 6.488197 3.630657 6.844769 7.867929 1.404028 0.000000 2.378933 5.141171 4.267528 6.497496 5.332692 2.797267 6.816145 6.528407 1.403566 2.416079 0.000000 3.665959 7.071916 5.877458 8.187983 7.615671 4.767448 8.069708 8.928763 2.431313 1.394891 2.789634 0.000000 2.857198 6.130095 4.723726 6.924409 6.894413 4.179462 6.625430 8.328856 2.510858 1.493077 3.789542 2.492361 0.000000 3.653923 6.459490 5.613541 7.814485 6.658813 4.167950 8.045430 7.774288 2.431060 2.789785 1.394767 2.415870 4.282783 0.000000 4.152182 7.315316 6.298985 8.571902 7.688873 4.982257 8.605680 8.887581 2.807197 2.415987 2.415769 1.394816 3.777293 1.394713 0.000000 2.621683 2.131861 1.098432 2.674782 2.712338 2.156764 3.221650 4.129187 3.958696 4.873780 4.775112 6.219946 4.779807 6.142879 6.758483 0.000000 2.567813 2.129785 1.095696 2.685436 3.371926 2.103055 2.505757 4.582537 3.633981 4.379425 4.487341 5.644674 4.291996 5.728783 6.219413 1.756316 0.000000 5.724458 2.112890 3.359812 1.094962 2.685883 4.559493 2.098835 2.536725 6.835983 7.869895 7.222373 9.064082 7.938250 8.507957 9.347782 3.705342 3.666582 0.000000 5.023228 2.131509 2.727270 1.097243 2.660921 4.133765 2.151518 3.237202 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0.000000 5.662513 2.528619 3.804963 3.177005 1.540514 4.310532 4.313518 0.000000 1.407337 4.927737 3.740036 6.089280 5.553910 2.469084 6.237616 6.612310 0.000000 2.390103 6.120001 4.791400 7.193309 6.739271 3.745361 7.319768 7.903961 1.426993 0.000000 2.490126 5.276837 4.394250 6.521019 5.817435 2.888437 6.592800 6.593100 1.415530 2.476793 0.000000 3.681992 7.347510 6.093942 8.467608 7.921647 4.899094 8.522213 8.977556 2.430992 1.412524 2.819236 0.000000 2.780645 6.320712 4.863479 7.222202 6.964269 4.252035 7.412641 8.304996 2.549186 1.514948 3.858054 2.562791 0.000000 3.761285 6.681264 5.801788 7.921075 7.174251 4.302472 7.923916 7.873629 2.445372 2.853103 1.414491 2.441118 4.367915 0.000000 4.228537 7.601944 6.530711 8.799186 8.124374 5.137906 8.801144 8.979679 2.823461 2.471425 2.449551 1.416555 3.869434 1.410315 0.000000 2.584689 2.170747 1.114613 3.086703 2.600225 2.173425 4.022106 4.112672 3.941432 4.793384 4.785750 6.144241 4.636650 6.148232 6.730992 0.000000 2.666123 2.128227 1.103944 2.513100 3.376715 2.155216 2.757380 4.640960 3.992346 4.883061 4.781545 6.214752 4.777572 6.146320 6.763023 1.779882 0.000000 5.759037 2.104507 3.402214 1.104997 2.546468 4.530595 2.161905 2.726345 6.976505 8.142741 7.285844 9.388268 8.232063 8.674268 9.636826 3.912984 3.592034 0.000000 5.034363 2.163630 2.703570 1.119698 2.942641 4.162138 2.189219 3.879183 6.390852 7.340385 7.030369 8.687075 7.137214 8.438438 9.183211 2.966765 2.547708 1.781520 0.000000 3.937741 2.107007 2.516766 3.404238 1.106415 2.873281 4.618157 2.163039 4.911775 6.072247 5.142721 7.190175 6.382409 6.445596 7.364972 2.445640 3.587996 3.619951 3.795427 0.000000 5.001774 2.163302 2.937178 2.695770 1.119881 3.997996 4.206515 2.189704 6.210793 7.265919 6.651333 8.516742 7.279895 8.014657 8.858592 2.713467 3.705439 2.670423 2.739686 1.780554 0.000000 2.131636 2.760734 2.178413 3.795789 3.768699 1.107493 3.758041 4.569854 2.769419 4.094821 2.845536 5.101071 4.770280 4.193692 5.157672 3.092209 2.467003 4.590802 4.434076 3.589820 4.644652 0.000000 2.124659 2.716005 2.192279 4.152278 2.982694 1.109457 4.727889 3.877059 2.768158 4.094763 2.847052 5.103023 4.769569 4.197149 5.160969 2.576212 3.088510 4.772326 4.681680 2.323653 3.835741 1.801039 0.000000 4.494145 2.823689 2.906250 2.205663 4.275400 3.698262 1.105393 5.020031 5.592064 6.560135 6.067542 7.760124 6.588255 7.363023 8.124217 3.795494 2.190986 3.099056 2.576903 4.887817 4.678080 3.346903 4.559521 0.000000 5.328949 2.779046 3.580170 2.182398 3.992474 4.144235 1.103879 4.169336 6.297363 7.489278 6.413379 8.585065 7.794300 7.686820 8.686388 4.572708 3.372946 2.500727 3.106359 4.740997 4.603472 3.610200 4.678749 1.786623 0.000000 6.110541 3.473179 4.129767 2.188128 4.633319 5.142557 1.106132 5.022090 7.264475 8.283522 7.664416 9.502104 8.271718 8.982866 9.826805 4.881818 3.624868 2.503787 2.505820 5.529299 4.845039 4.842224 5.815950 1.783969 1.796532 0.000000 6.367548 2.842082 4.281684 2.943125 2.206791 4.990216 3.995421 1.104970 7.395056 8.684592 7.415074 9.802278 9.015202 8.721931 9.834043 4.665578 4.928114 2.154297 3.653880 3.100794 2.570758 5.126532 4.737123 4.881207 3.854427 4.500025 0.000000 5.527597 2.776771 3.967258 3.590853 2.182457 4.107534 4.418843 1.103982 6.302656 7.668887 6.066311 8.632227 8.257895 7.276263 8.477405 4.472130 4.803794 3.262442 4.479171 2.511065 3.107266 4.166867 3.589393 5.064265 4.021703 5.225772 1.785872 0.000000 6.322297 3.477378 4.610348 4.152316 2.187176 5.061019 5.381052 1.106069 7.215389 8.466373 7.171391 9.501122 8.864275 8.392898 9.483621 4.714814 5.524858 3.643227 4.707162 2.493957 2.513141 5.441020 4.463357 6.080913 5.269782 6.045782 1.783370 1.796739 0.000000 2.769548 4.696336 4.091842 5.964229 5.194703 2.567583 6.042072 5.780579 2.188628 3.470289 1.093942 3.913152 4.736759 2.173537 3.436444 4.637362 4.593799 6.622315 6.611288 4.582631 6.135218 2.335612 2.337997 5.664478 5.730090 7.132473 6.587609 5.147701 6.380749 0.000000 4.550761 8.273035 6.954060 9.345363 8.848059 5.863710 9.394551 9.966455 3.423763 2.162788 3.916044 1.096809 2.760908 3.434601 2.179542 6.914878 7.002872 10.298653 9.480421 8.112496 9.371745 6.106108 6.108230 8.579550 9.521585 10.336570 10.787150 9.668470 10.472495 5.009959 0.000000 2.750813 6.004680 4.535908 6.718555 6.838570 4.128054 6.761200 8.203897 2.861985 2.173600 4.203527 3.295087 1.105744 4.870525 4.513992 4.419288 4.211388 7.779133 6.582887 6.420356 7.129746 4.530518 4.868547 5.855622 7.210321 7.543065 8.801127 8.188242 8.865748 4.964406 3.534929 0.000000 2.746570 5.985400 4.543485 6.923385 6.447054 4.129263 7.335298 7.846364 2.861281 2.174213 4.204499 3.298084 1.105677 4.873121 4.517364 4.082723 4.597475 7.886453 6.750203 5.820345 6.641462 4.869830 4.530107 6.611636 7.790696 8.191576 8.584726 7.915456 8.312693 4.965455 3.538585 1.768570 0.000000 3.872522 7.418088 5.955151 8.292227 8.041398 5.345799 8.451694 9.389731 3.467451 2.170307 4.646147 2.667054 1.103458 4.883216 4.081400 5.685155 5.829089 9.311510 8.162725 7.434384 8.321531 5.828511 5.828057 7.589298 8.846864 9.278652 10.110001 9.342761 9.921591 5.614727 2.402689 1.793851 1.794165 0.000000 4.656582 7.186680 6.483687 8.438226 7.618399 4.951125 8.400085 8.126689 3.436021 3.948926 2.173663 3.438635 5.463693 1.095837 2.179422 6.911188 6.884410 9.104905 9.060764 6.899167 8.536384 4.709541 4.714070 7.921833 8.029533 9.463337 8.974516 7.411350 8.613695 2.492598 4.345741 5.944541 5.947593 5.961160 0.000000 5.323294 8.666566 7.620439 9.868973 9.163706 6.211503 9.835516 9.965293 3.918602 3.458065 3.444124 2.182711 4.744380 2.180021 1.095163 7.819589 7.848008 10.693282 10.271583 8.381622 9.913222 6.185818 6.189926 9.153421 9.678717 10.857034 10.833614 9.417999 10.439855 4.342669 2.510415 5.417613 5.421742 4.763506 2.517924 0.000000 1.1396462 0.2240781 0.2100279 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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7832 LenP2D= 25188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.51D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 188 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.713789111823 -636.826135398460 -0.112346286637 -637.027675635557 -0.201540237097 -637.029442052577 -0.001766417020 -637.042564875812 -0.013122823235 -637.043031435724 -0.000466559912 -637.043040908779 -0.000009473055 -637.043044764283 -0.000003855504 -637.043161726681 -0.000116962398 -637.043161909824 -0.000000183144 -637.043161994664 -0.000000084839 -637.043162127649 -0.000000132986 -637.043162134087 -0.000000006437 -637.043162134262 -0.000000000176 -637.043162134289 -0.000000000027 -637.043162134300 -0.000000000011 -637.043162134 16 6.348148040815e+02 -3.458853829445e+03 1.198429583170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.64533298e-01 -8.78728226e-02 6.33033898e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 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 -0.012539133 0.046274503 0.016819642 0.004565980 -0.002249467 -0.002121817 0.012860186 0.000997835 -0.002129654 -0.002698958 0.006567737 -0.018534598 -0.006283074 -0.016638739 -0.011691026 -0.012090372 -0.012088203 0.001558703 -0.004649093 0.012743856 -0.001327320 -0.011059995 -0.007259517 0.004634417 0.027387104 -0.027338343 -0.014676648 0.000947248 0.020609982 0.006353299 -0.000489137 -0.012703914 -0.002072884 0.003597578 -0.005589471 -0.001210560 -0.001295726 0.007098445 0.002032835 0.002600289 -0.006804763 -0.002072126 0.013763761 -0.006665887 -0.005875876 -0.000996965 0.003885504 0.013844236 -0.002241583 0.003077555 -0.004595282 -0.002662593 -0.007536629 0.000536237 -0.004112956 0.003430794 0.014293000 0.009413567 0.000955424 0.000418201 -0.001267445 0.003899821 0.014511901 0.001190848 -0.003572506 -0.005308321 -0.005782321 -0.009581722 0.001423361 0.004867465 0.004152773 0.001168848 0.003142097 -0.003422924 -0.003782098 -0.005634936 0.003967448 -0.001234715 -0.006177355 0.002430969 -0.000792772 0.001848353 0.001384451 -0.005533393 -0.000998800 -0.006239267 0.003121649 -0.006156818 -0.001538423 0.001030725 0.002070824 0.006366799 0.000627316 -0.007325578 0.004602045 0.000216214 -0.005270082 0.003618750 0.005454049 0.005088378 0.001594951 -0.001165094 0.000441536 -0.006385752 -0.001504663 0.005947707 -0.002044115 -0.002415787 0.046274503 0.008982723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -637.066844555453 -637.066856109330 -0.000011553878 -637.066856047495 0.000000061835 -637.066856156397 -0.000000108902 -637.066856159474 -0.000000003077 -637.066856160711 -0.000000001237 -637.066856160775 -0.000000000064 -637.066856160756 0.000000000019 -637.066856161 8 6.336980895174e+02 -3.414931820627e+03 1.177269920303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 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 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 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0.51197 0.27263 0.51575 0.26352 0.51805 0.27691 0.51298 0.29742 0.51804 0.27441 0.51249 0.29614 0.51316 0.26469 0.51518 0.28045 0.51227 0.27690 0.50912 0.26407 0.50938 0.28309 0.51238 0.27902 0.50898 0.26533 0.50937 0.28229 0.51694 0.23537 0.51677 0.25356 0.50699 0.25686 0.50703 0.25682 0.51171 0.27646 0.51642 0.26132 0.51619 0.26012 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 O N 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 -0.276364 -0.110163 -0.402296 -0.324182 -0.328521 -0.290262 -0.671117 -0.670734 0.236082 0.305481 -0.356434 -0.386825 -0.785985 -0.242084 -0.248058 0.215404 0.220731 0.205037 0.189598 0.207546 0.191366 0.222150 0.204376 0.210826 0.226817 0.207526 0.208603 0.225691 0.208341 0.247685 0.229675 0.236155 0.236151 0.211828 0.222259 0.223693 0.00000 -7.34192841e-01 -5.63092666e-02 1.26707242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8661 -0.1431 0.3221 1.8991 -84.8898 -90.0479 -93.7679 -0.4021 -1.3089 2.1476 4.6787 -0.4794 -4.1993 -0.4021 -1.3089 2.1476 46.4149 -14.4575 15.8049 15.8919 4.4593 9.0656 8.3325 -8.0985 -0.3338 16.8125 -5572.1046 -957.6697 -561.3926 -37.2571 15.8309 -26.6228 -20.1440 26.2663 -23.0673 -1124.7716 -1106.1156 -241.3025 24.7807 -8.9719 -11.1694 0 -637.0668562 6.476E-9 9.069E-6 3.4784983,-0.3564004,-3.1220979,-0.2989507,-0.9731385,1.5966953 C01 [X(C13H21N1O1)] -0.7341928 -0.0563093 0.1267072 @ -0.000004362 -0.000030371 -0.000020583 -0.000001402 0.000004072 0.000010776 0.000002555 -0.000003987 -0.000009795 0.000000134 0.000003743 -0.000014122 -0.000002197 -0.000011611 -0.000006236 0.000035418 0.000029366 0.000019292 0.000000745 0.000006815 0.000008115 -0.000004014 -0.000003259 -0.000000182 -0.000030012 0.000009102 -0.000000866 0.000009272 0.000017574 0.000015607 0.000015718 -0.000014959 -0.000013343 0.000000160 -0.000022979 -0.000008262 0.000009656 -0.000002106 -0.000002139 -0.000014103 0.000001783 0.000000377 0.000006010 0.000006894 0.000003336 0.000002284 -0.000004119 0.000002298 0.000001980 0.000002241 0.000002306 -0.000000564 -0.000001946 0.000002188 -0.000001027 0.000005705 0.000009044 0.000005143 0.000005552 0.000001733 -0.000003591 0.000002195 0.000002074 -0.000006355 -0.000003077 -0.000003588 -0.000004221 -0.000008184 -0.000001762 0.000000944 0.000004629 -0.000001084 0.000000053 0.000004936 0.000000618 0.000000025 0.000002930 0.000004874 -0.000000152 0.000006953 -0.000005222 -0.000002250 0.000001313 -0.000003896 -0.000000256 0.000003026 -0.000001999 -0.000010979 0.000006338 0.000003955 0.000000968 0.000001214 0.000003053 -0.000005525 -0.000005746 0.000005320 -0.000000485 -0.000004409 0.000004843 0.000001202 -0.000005239 -0.000000307 0.000000306 -0.000001139 -0.000003701 -0.000001078 -0.000003248 -0.000002722 186.14519999999993 AuxInfo=1/0/N:7,8,13,4,5,15,14,12,11,3,6,10,9,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s9;s10;s10;s11;s12s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000021634 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:7,8,13,4,5,15,14,12,11,3,6,10,9,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s9;s10;s10;s11;s12s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30205.inp" -scrdir="/scratch/" chk=000021634-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 000021634 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000058 0.081790 0.028836 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.091142e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.8969749830 192 444 192 57 57 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 36 36 36 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 0 186.14519999999993 AuxInfo=1/0/N:7,8,13,4,5,15,14,12,11,3,6,10,9,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s9;s10;s10;s11;s12s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.734712 0.000000 2.413840 1.483999 0.000000 4.830200 1.486942 2.485004 0.000000 4.445884 1.488899 2.473019 2.488129 0.000000 1.473454 2.473863 1.534637 3.711517 3.243008 0.000000 5.107639 2.522293 3.156864 1.540518 3.819616 4.067776 0.000000 5.662513 2.528619 3.804964 3.177005 1.540514 4.310532 4.313518 0.000000 1.407337 4.927738 3.740036 6.089281 5.553910 2.469085 6.237617 6.612311 0.000000 2.390103 6.120000 4.791399 7.193309 6.739271 3.745361 7.319767 7.903961 1.426993 0.000000 2.490126 5.276837 4.394250 6.521019 5.817435 2.888437 6.592800 6.593100 1.415530 2.476794 0.000000 3.681992 7.347509 6.093942 8.467607 7.921647 4.899093 8.522212 8.977555 2.430991 1.412524 2.819236 0.000000 2.780646 6.320712 4.863479 7.222201 6.964270 4.252034 7.412641 8.304996 2.549186 1.514947 3.858055 2.562791 0.000000 3.761284 6.681264 5.801788 7.921075 7.174252 4.302473 7.923916 7.873629 2.445372 2.853104 1.414490 2.441118 4.367915 0.000000 4.228536 7.601944 6.530711 8.799186 8.124374 5.137906 8.801144 8.979679 2.823461 2.471425 2.449551 1.416555 3.869434 1.410314 0.000000 2.584689 2.170747 1.114613 3.086703 2.600226 2.173424 4.022106 4.112672 3.941432 4.793384 4.785750 6.144241 4.636649 6.148232 6.730992 0.000000 2.666123 2.128227 1.103945 2.513100 3.376715 2.155216 2.757379 4.640960 3.992346 4.883060 4.781546 6.214751 4.777572 6.146320 6.763023 1.779882 0.000000 5.759036 2.104507 3.402214 1.104997 2.546467 4.530595 2.161905 2.726344 6.976505 8.142740 7.285844 9.388267 8.232063 8.674268 9.636826 3.912984 3.592034 0.000000 5.034363 2.163631 2.703570 1.119698 2.942642 4.162138 2.189219 3.879184 6.390853 7.340384 7.030370 8.687074 7.137214 8.438438 9.183211 2.966766 2.547708 1.781520 0.000000 3.937740 2.107006 2.516766 3.404237 1.106415 2.873280 4.618156 2.163040 4.911776 6.072246 5.142721 7.190174 6.382409 6.445596 7.364972 2.445640 3.587996 3.619950 3.795428 0.000000 5.001774 2.163301 2.937178 2.695769 1.119881 3.997996 4.206514 2.189704 6.210793 7.265918 6.651333 8.516741 7.279895 8.014657 8.858591 2.713467 3.705439 2.670422 2.739686 1.780554 0.000000 2.131635 2.760734 2.178413 3.795789 3.768698 1.107493 3.758041 4.569854 2.769419 4.094821 2.845536 5.101071 4.770280 4.193692 5.157672 3.092209 2.467003 4.590801 4.434076 3.589819 4.644652 0.000000 2.124659 2.716004 2.192278 4.152277 2.982694 1.109457 4.727888 3.877059 2.768159 4.094763 2.847052 5.103023 4.769569 4.197149 5.160969 2.576212 3.088510 4.772325 4.681680 2.323653 3.835741 1.801038 0.000000 4.494145 2.823690 2.906250 2.205663 4.275400 3.698263 1.105392 5.020031 5.592065 6.560135 6.067542 7.760124 6.588256 7.363024 8.124217 3.795495 2.190986 3.099056 2.576903 4.887817 4.678079 3.346903 4.559521 0.000000 5.328949 2.779046 3.580170 2.182399 3.992474 4.144235 1.103880 4.169336 6.297363 7.489278 6.413379 8.585064 7.794300 7.686820 8.686388 4.572709 3.372946 2.500728 3.106359 4.740997 4.603472 3.610199 4.678748 1.786623 0.000000 6.110540 3.473179 4.129766 2.188127 4.633318 5.142556 1.106132 5.022089 7.264475 8.283521 7.664415 9.502103 8.271718 8.982865 9.826804 4.881818 3.624867 2.503787 2.505819 5.529298 4.845038 4.842224 5.815949 1.783969 1.796532 0.000000 6.367548 2.842082 4.281684 2.943125 2.206791 4.990216 3.995421 1.104970 7.395056 8.684592 7.415074 9.802277 9.015202 8.721931 9.834043 4.665578 4.928115 2.154296 3.653881 3.100794 2.570759 5.126532 4.737123 4.881207 3.854427 4.500025 0.000000 5.527597 2.776771 3.967258 3.590854 2.182457 4.107534 4.418843 1.103982 6.302656 7.668887 6.066310 8.632226 8.257895 7.276263 8.477404 4.472130 4.803795 3.262442 4.479172 2.511066 3.107267 4.166866 3.589392 5.064265 4.021703 5.225772 1.785872 0.000000 6.322297 3.477378 4.610349 4.152316 2.187176 5.061020 5.381052 1.106070 7.215390 8.466373 7.171392 9.501123 8.864275 8.392898 9.483622 4.714814 5.524859 3.643227 4.707162 2.493957 2.513141 5.441021 4.463357 6.080913 5.269783 6.045782 1.783370 1.796740 0.000000 2.769547 4.696336 4.091842 5.964229 5.194703 2.567583 6.042072 5.780579 2.188628 3.470289 1.093942 3.913152 4.736759 2.173537 3.436444 4.637362 4.593799 6.622315 6.611288 4.582631 6.135218 2.335612 2.337997 5.664478 5.730089 7.132473 6.587609 5.147700 6.380750 0.000000 4.550761 8.273035 6.954061 9.345363 8.848060 5.863710 9.394551 9.966455 3.423762 2.162788 3.916045 1.096809 2.760908 3.434601 2.179542 6.914878 7.002873 10.298653 9.480421 8.112497 9.371745 6.106108 6.108231 8.579550 9.521584 10.336570 10.787150 9.668469 10.472495 5.009959 0.000000 2.750813 6.004680 4.535907 6.718555 6.838570 4.128053 6.761199 8.203897 2.861985 2.173600 4.203528 3.295086 1.105744 4.870525 4.513991 4.419288 4.211387 7.779132 6.582887 6.420355 7.129745 4.530518 4.868547 5.855623 7.210321 7.543064 8.801127 8.188242 8.865748 4.964406 3.534930 0.000000 2.746571 5.985399 4.543485 6.923385 6.447054 4.129262 7.335298 7.846364 2.861281 2.174212 4.204499 3.298083 1.105677 4.873121 4.517363 4.082722 4.597475 7.886452 6.750203 5.820345 6.641462 4.869830 4.530107 6.611636 7.790696 8.191575 8.584726 7.915456 8.312693 4.965455 3.538585 1.768570 0.000000 3.872523 7.418088 5.955151 8.292227 8.041398 5.345799 8.451694 9.389732 3.467451 2.170307 4.646147 2.667054 1.103458 4.883216 4.081400 5.685155 5.829089 9.311510 8.162725 7.434385 8.321531 5.828511 5.828057 7.589298 8.846864 9.278652 10.110001 9.342761 9.921591 5.614727 2.402690 1.793850 1.794165 0.000000 4.656582 7.186680 6.483687 8.438226 7.618399 4.951125 8.400085 8.126689 3.436021 3.948927 2.173663 3.438635 5.463693 1.095837 2.179422 6.911188 6.884410 9.104904 9.060764 6.899167 8.536383 4.709541 4.714070 7.921833 8.029533 9.463336 8.974516 7.411349 8.613695 2.492598 4.345741 5.944541 5.947594 5.961160 0.000000 5.323294 8.666565 7.620439 9.868973 9.163706 6.211503 9.835515 9.965293 3.918602 3.458065 3.444124 2.182712 4.744380 2.180021 1.095163 7.819589 7.848008 10.693282 10.271583 8.381622 9.913222 6.185818 6.189927 9.153422 9.678717 10.857033 10.833614 9.417999 10.439856 4.342669 2.510414 5.417613 5.421742 4.763506 2.517925 0.000000 C13H21NO 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 0 186.14519999999993 AuxInfo=1/0/N:7,8,13,4,5,15,14,12,11,3,6,10,9,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3/rA:36ONCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s1;s9;s9;s10;s10;s11;s12s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1396462 0.2240781 0.2100279 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= 8778 NPrTT= 43743 LenC2= 7832 LenP2D= 25188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.51D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.761236839756 -636.862425880734 -0.101189040978 -637.049313828271 -0.186887947537 -637.049859313066 -0.000545484795 -637.066230606362 -0.016371293296 -637.066803976122 -0.000573369760 -637.066820119087 -0.000016142965 -637.066827631689 -0.000007512602 -637.066867433986 -0.000039802297 -637.066867596570 -0.000000162584 -637.066867647573 -0.000000051002 -637.066867753411 -0.000000105838 -637.066867760922 -0.000000007512 -637.066867761103 -0.000000000181 -637.066867761124 -0.000000000021 -637.066867761115 0.000000000010 -637.066867761 16 6.336981007902e+02 -3.414932011337e+03 1.177270067803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257600. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.70D-15 1.00D-09 XBig12= 2.63D+02 9.74D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.70D-15 1.00D-09 XBig12= 7.50D+01 2.09D+00. 108 vectors produced by pass 2 Test12= 7.70D-15 1.00D-09 XBig12= 2.43D-01 6.28D-02. 108 vectors produced by pass 3 Test12= 7.70D-15 1.00D-09 XBig12= 4.00D-05 5.60D-04. 49 vectors produced by pass 4 Test12= 7.70D-15 1.00D-09 XBig12= 5.18D-09 9.35D-06. 3 vectors produced by pass 5 Test12= 7.70D-15 1.00D-09 XBig12= 7.05D-13 9.81D-08. 2 vectors produced by pass 6 Test12= 7.70D-15 1.00D-09 XBig12= 3.34D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 486 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.202 3.973 148.114 2.026 13.986 112.913 308.264 9.924 263.859 4.583 43.626 182.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1918.900S 2017-04-26T06:27:13.000+02:00 -18.78299 -13.98777 -9.95315 -9.94549 -9.92038 -9.91995 -9.91883 -9.90543 -9.89855 -9.89743 -9.89556 -9.89223 -9.88338 -9.88232 -9.88090 -0.95852 -0.83559 -0.76741 -0.70114 -0.68741 -0.68659 -0.65959 -0.63420 -0.60686 -0.57293 -0.56009 -0.52736 -0.51917 -0.50477 -0.46930 -0.43906 -0.42741 -0.42125 -0.41039 -0.40421 -0.39623 -0.38205 -0.37853 -0.36631 -0.35961 -0.35331 -0.33870 -0.33763 -0.33339 -0.32343 -0.31529 -0.31239 -0.30873 -0.30649 -0.29901 -0.29377 -0.28762 -0.26982 -0.26617 -0.21251 -0.18340 -0.16174 -0.02638 -0.01767 0.05224 0.07976 0.08588 0.08779 0.10043 0.10829 0.10998 0.11799 0.12127 0.12818 0.12995 0.13677 0.14368 0.14510 0.14828 0.15909 0.16405 0.16793 0.17307 0.17330 0.17756 0.18290 0.18718 0.18924 0.19065 0.19777 0.20235 0.20535 0.21536 0.22793 0.23276 0.24337 0.25438 0.25557 0.26791 0.27010 0.27538 0.28151 0.29180 0.29375 0.30264 0.30546 0.31578 0.32033 0.32486 0.34268 0.35579 0.36765 0.37009 0.37742 0.38377 0.38814 0.39591 0.39763 0.40691 0.41160 0.41717 0.42258 0.43259 0.44485 0.45017 0.45579 0.46266 0.46992 0.49347 0.49537 0.50413 0.52331 0.53705 0.56758 0.58149 0.62565 0.63369 0.65658 0.66580 0.71614 0.73504 0.74544 0.79289 0.80094 0.83845 0.88058 0.88835 0.90012 0.91309 0.92308 0.93183 0.94458 0.95236 0.96676 0.98619 1.00104 1.02043 1.03415 1.05000 1.06467 1.07027 1.08063 1.08644 1.09534 1.09735 1.11276 1.12612 1.14025 1.15393 1.18766 1.19089 1.19743 1.23608 1.25863 1.29492 1.30878 1.36365 1.36707 1.41366 1.47826 1.51801 1.81004 22.29912 22.49612 22.53292 22.54344 22.55398 22.58564 22.62915 22.64242 22.64642 22.65429 22.66556 22.70185 22.79180 31.53659 41.57396 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 O N 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 -0.276373 -0.110055 -0.402455 -0.324199 -0.328449 -0.290363 -0.671191 -0.670955 0.236137 0.305705 -0.356529 -0.386919 -0.786110 -0.242052 -0.248118 0.215401 0.220774 0.205082 0.189606 0.207549 0.191341 0.222219 0.204415 0.210867 0.226864 0.207525 0.208649 0.225746 0.208380 0.247720 0.229693 0.236166 0.236166 0.211841 0.222223 0.223700 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 O N C C C C C C C C C C C C C -0.276373 -0.110055 0.033720 0.070488 0.070441 0.136271 -0.025935 -0.028180 0.236137 0.305705 -0.108809 -0.157226 -0.101937 -0.019828 -0.024418 0.00000 -7.35622031e-01 2.81571199e-02 -1.27993034e-01 1.98201760e+02 3.97275985e+00 1.48113970e+02 2.02603806e+00 1.39861991e+01 1.12913368e+02 -7.3297 -3.9121 -0.0006 -0.0005 0.0005 8.4495 19.9474 29.9974 49.8858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8537 29.8931 49.7713 68.1915 87.0849 94.3296 118.5517 143.9584 172.4006 176.0691 187.8571 227.4500 249.8816 266.9133 289.1012 302.6688 336.5414 397.6184 441.9896 443.0527 470.8717 501.3561 530.9145 542.7359 591.5820 717.3671 728.2765 755.0621 765.8202 796.0854 796.1661 810.2195 822.5418 848.6552 915.3203 925.9588 969.5643 973.9817 983.6756 990.9514 1046.6913 1047.9445 1061.9534 1064.6852 1076.1371 1085.2565 1094.5551 1116.5783 1123.8882 1163.3338 1171.1247 1191.9847 1208.0861 1232.6170 1236.7172 1279.0626 1285.9843 1287.5580 1290.8810 1329.0121 1362.2826 1367.1928 1380.3489 1386.6911 1387.2355 1393.1974 1398.7669 1428.8654 1456.9798 1461.0509 1463.5616 1469.8178 1471.2253 1476.4308 1480.2629 1485.8325 1487.2561 1491.0722 1492.6018 1595.8880 1608.6430 2853.6143 2862.3135 2914.7273 2963.0226 2980.6220 2981.7614 2984.0609 3019.3326 3028.7536 3038.5147 3058.2373 3063.9584 3074.6802 3077.0880 3089.0600 3091.1506 3091.6676 3121.6676 3132.8215 3153.9823 3167.7598 3.5679 3.5632 3.2661 3.3225 2.0313 2.4204 1.0890 2.2114 1.9398 3.1975 1.7443 1.3240 2.3617 3.8515 1.9955 2.3480 2.7535 2.9876 2.7836 2.8662 2.9633 3.7927 4.6303 3.4473 6.7517 2.3183 3.7751 1.4910 3.0693 1.1337 1.2492 1.4964 2.5855 1.3366 1.8663 1.3687 1.3095 6.0902 1.6661 2.2366 1.5287 2.0706 2.6720 1.6745 1.8519 2.2219 2.8172 1.8696 1.7169 1.4127 1.1051 2.4646 2.2494 2.8710 1.7232 1.1209 1.3731 1.2767 1.2191 1.3272 1.3440 1.3790 2.6452 1.2365 1.2410 1.7113 1.4035 1.9774 1.0460 1.0613 1.0534 1.1120 1.1100 1.2141 1.0887 1.1306 1.1759 1.3109 1.2488 6.8703 6.1633 1.0721 1.0714 1.0704 1.0569 1.0362 1.0358 1.0356 1.0881 1.1021 1.0873 1.0968 1.0947 1.0979 1.0983 1.1002 1.1004 1.1003 1.0863 1.0893 1.0939 1.0990 0.0008 0.0019 0.0048 0.0091 0.0091 0.0127 0.0090 0.0270 0.0340 0.0584 0.0363 0.0404 0.0869 0.1617 0.0983 0.1267 0.1837 0.2783 0.3204 0.3315 0.3871 0.5617 0.7690 0.5983 1.3922 0.7029 1.1797 0.5008 1.0606 0.4233 0.4665 0.5788 1.0306 0.5672 0.9212 0.6914 0.7253 3.4039 0.9498 1.2940 0.9868 1.3398 1.7754 1.1184 1.2636 1.5418 1.9886 1.3733 1.2777 1.1264 0.8930 2.0632 1.9343 2.5700 1.5529 1.0805 1.3379 1.2470 1.1969 1.3812 1.4695 1.5187 2.9695 1.4009 1.4071 1.9571 1.6179 2.3787 1.3082 1.3348 1.3295 1.4153 1.4156 1.5593 1.4055 1.4707 1.5324 1.7171 1.6392 10.3094 9.3969 5.1435 5.1719 5.3578 5.4671 5.4241 5.4258 5.4331 5.8443 5.9564 5.9144 6.0439 6.0548 6.1153 6.1270 6.1855 6.1948 6.1963 6.2367 6.2991 6.4111 6.4979 0.1577 0.0126 0.1210 0.4425 0.2646 0.1317 0.1706 3.3104 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