Gaussian 09 GINC-KIMIK2025 CBGUSER 000171970 EM64L-G09RevD.01 24-Sep-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 162.12379999999996 0 1 AuxInfo=1/0/N:13,6,7,8,9,10,12,4,11,3,5,2,1/E:(2,3,4)(5,6)/CRV:1.3,7.3,9.3,13.1/rA:34O1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s3;s5;s5;s1s2;s11;s12;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24261.inp" -scrdir="/scratch/" chk=000171970.chk nprocshared=4 mem=7500MB #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 000171970 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 16 14 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 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 11 5 11 31 4 6 7 8 5 14 15 9 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 13 32 33 34 1.2268 1.4531 1.38 1.0164 1.5617 1.5398 1.5482 1.5345 1.5567 1.0948 1.1011 1.5308 1.5425 1.0956 1.0958 1.0958 1.093 1.0896 1.0991 1.0963 1.0957 1.0921 1.0973 1.0957 1.0917 1.0966 1.0942 1.0969 1.4873 1.3364 1.0845 1.085 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 4 4 4 6 6 7 3 3 3 5 5 14 2 2 2 4 4 9 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 1 1 2 11 11 13 12 12 33 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 12 12 12 13 13 13 11 31 31 6 7 8 7 8 8 5 14 15 14 15 15 4 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 12 12 13 32 32 33 34 34 122.0678 118.1868 119.7253 111.9806 107.1584 113.2874 106.8795 109.4577 107.7626 121.8883 107.5039 105.9308 110.1608 106.8928 102.7484 110.6439 109.3152 107.2492 113.6557 107.7494 107.9847 110.5299 111.3409 111.6001 107.6985 107.7816 107.7201 112.111 114.7258 109.1093 110.6339 104.9249 104.5799 111.1757 110.6416 112.7013 107.3914 107.0549 107.6332 110.7073 111.0843 113.4398 107.3273 105.7887 108.1762 110.6999 113.2106 111.1927 106.7488 107.4869 107.216 125.8691 122.5506 111.5801 120.4131 119.3627 120.2241 119.9916 122.6 117.4084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 31 31 31 5 5 31 31 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 14 14 14 15 15 15 2 2 2 4 4 4 10 10 10 2 2 2 4 4 4 9 9 9 1 1 2 2 11 11 32 32 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 12 5 5 5 5 5 5 11 11 11 11 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 4 9 10 4 9 10 1 12 1 12 5 14 15 5 14 15 5 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 9 10 2 9 10 2 9 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 32 13 32 33 34 33 34 -54.0955 -179.997 63.1686 127.5416 1.6401 -115.1942 0.008 -179.8452 178.3464 -1.5068 152.8915 24.441 -84.8669 35.9982 -92.4523 158.2398 -82.7194 148.8301 39.5221 61.9741 -57.6848 -178.0922 179.035 59.3762 -61.0313 -64.5212 175.8199 55.4125 61.9182 -65.3719 177.7017 -58.2838 174.426 57.4997 -175.8477 56.8622 -60.0642 -179.296 -60.0565 60.5057 -53.5474 65.6921 -173.7457 62.3358 -178.4247 -57.8625 -66.6641 56.766 176.3799 60.6208 -175.949 -56.3352 171.5475 -65.0223 54.5915 -64.4251 176.432 54.3215 171.4229 52.28 -69.8305 51.9428 -67.2 170.6895 173.224 -66.9592 53.8155 -67.6324 52.1844 172.959 55.5185 175.3353 -63.89 0.2307 -179.8834 -179.9104 -0.0245 179.9362 -0.0449 0.0513 -179.9298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6957 LenP2D= 23490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.23D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00240 0.00249 0.00258 0.00335 0.00350 0.00424 0.00935 0.00961 0.01193 0.01930 0.01961 0.02911 0.02928 0.02988 0.04185 0.04509 0.04654 0.04789 0.05192 0.05307 0.05337 0.05420 0.05455 0.05459 0.05534 0.05554 0.05598 0.05604 0.05662 0.05757 0.06481 0.06979 0.10070 0.13298 0.14480 0.14774 0.15096 0.15528 0.15833 0.15904 0.15983 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16028 0.16047 0.16085 0.16228 0.16697 0.17772 0.22097 0.24350 0.25048 0.25574 0.26322 0.27115 0.27842 0.28335 0.28817 0.29647 0.31011 0.33398 0.33529 0.33765 0.33984 0.34044 0.34057 0.34107 0.34131 0.34142 0.34162 0.34171 0.34209 0.34303 0.34462 0.34533 0.34639 0.34905 0.35258 0.35394 0.35471 0.36126 0.37435 0.39479 0.45090 0.50256 0.58992 0.84533 RFO step: Lambda=-2.83979627D-07. 1 2 3 0.00182783 0.00000145 0.00000000 0.00000121 0.00000088 0.00000088 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 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 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 2.40933 2.83175 2.61742 1.93181 2.96378 2.94386 2.93414 2.93866 2.96544 2.09082 2.09755 2.92493 2.94209 2.09157 2.08990 2.09161 2.08776 2.08940 2.09229 2.09196 2.09190 2.08417 2.09129 2.08411 2.08860 2.08865 2.08253 2.08869 2.84119 2.56364 2.07857 2.06917 2.07223 2.20120 2.03385 2.04747 1.84789 1.98012 1.95863 1.88474 1.87636 1.91079 2.14769 1.88613 1.86815 1.83666 1.85358 1.85303 1.94315 1.85538 1.89414 1.99653 1.87767 1.89459 1.93774 1.93597 1.93488 1.88218 1.88277 1.88822 1.94305 1.95563 1.91659 1.88547 1.88503 1.87540 1.92245 1.93389 1.96529 1.87893 1.87627 1.88394 1.92298 1.92190 1.96073 1.88326 1.89093 1.88186 1.91988 1.92786 1.92537 1.90266 1.89299 1.89443 2.15825 2.13715 1.98778 2.11285 2.06418 2.10616 2.13118 2.08318 2.06883 -1.02620 3.07210 1.03718 2.07506 -0.10982 -2.14474 -0.00032 3.13888 -3.10130 0.03790 2.86906 0.72543 -1.26383 0.80516 -1.33847 2.95545 -1.37203 2.76752 0.77826 0.97994 -1.11254 3.07245 3.10626 1.01378 -1.08442 -1.11676 3.07394 0.97575 0.92031 -1.19339 3.00707 -1.12216 3.04732 0.96459 3.12308 1.00937 -1.07336 -3.02675 -0.94962 1.16233 -1.00177 1.07537 -3.09587 1.04146 3.11860 -1.05264 -1.22546 0.87828 2.98446 0.94056 3.04430 -1.13271 2.90083 -1.27861 0.82757 -1.12959 3.07828 0.98049 3.00180 0.92648 -1.17131 0.90503 -1.17029 3.01511 3.06803 -1.11400 0.98045 -1.11071 0.99045 3.08490 1.05849 -3.12353 -1.02908 0.01019 -3.13132 -3.12904 0.01264 -3.14130 -0.00177 0.00021 3.13974 -0.00004 -0.00001 0.00007 -0.00003 0.00001 0.00007 -0.00003 0.00007 0.00005 -0.00003 -0.00007 0.00006 0.00008 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00016 -0.00008 -0.00008 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00006 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00003 -0.00006 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 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 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 0.00004 -0.00003 -0.00001 0.00018 0.00001 0.00006 0.00000 -0.00002 -0.00004 0.00008 0.00018 0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00013 0.00008 -0.00002 0.00002 -0.00001 0.00030 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-0.00016 -0.00006 -0.00025 0.00019 0.00006 0.00017 0.00018 0.00004 0.00015 0.00010 -0.00004 0.00007 0.00053 0.00041 -0.00076 -0.00089 -0.00014 -0.00002 -0.00001 0.00011 -0.00007 -0.00021 0.00003 -0.00001 0.00000 -0.00001 -0.00012 0.00012 0.00011 -0.00005 -0.00014 0.00007 0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00007 -0.00011 -0.00002 -0.00002 -0.00005 -0.00003 -0.00001 -0.00009 -0.00006 -0.00003 -0.00002 -0.00011 -0.00004 -0.00005 -0.00004 -0.00002 0.00017 -0.00011 -0.00010 -0.00010 0.00025 -0.00013 -0.00005 -0.00006 0.00006 -0.00006 -0.00009 -0.00018 0.00008 0.00015 0.00013 0.00032 -0.00012 -0.00002 0.00001 -0.00003 -0.00017 0.00000 -0.00001 0.00007 0.00001 -0.00003 -0.00004 0.00003 0.00023 -0.00022 -0.00004 -0.00002 0.00001 0.00006 -0.00021 0.00006 0.00004 0.00008 -0.00003 -0.00011 -0.00006 0.00011 -0.00001 -0.00002 0.00009 -0.00001 -0.00001 0.00001 -0.00012 0.00001 0.00010 0.00011 -0.00007 -0.00005 0.00001 -0.00006 0.00005 0.00005 -0.00004 0.00000 -0.00057 -0.00070 -0.00043 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0.00004 -0.00009 -0.00003 0.00008 0.00006 -0.00024 -0.00017 0.00008 0.00015 0.00015 0.00031 -0.00012 0.00010 -0.00002 -0.00015 -0.00012 0.00002 0.00012 0.00001 0.00001 -0.00005 -0.00012 0.00002 0.00040 -0.00020 -0.00010 -0.00012 -0.00002 -0.00007 -0.00028 0.00025 0.00005 0.00005 0.00000 -0.00024 0.00004 0.00018 -0.00007 -0.00006 0.00014 0.00008 0.00008 0.00005 -0.00032 -0.00003 0.00013 0.00003 -0.00008 0.00005 0.00012 -0.00010 -0.00002 0.00009 -0.00009 0.00000 -0.00031 -0.00040 -0.00025 0.00045 0.00037 0.00051 -0.00079 0.00059 -0.00157 -0.00018 0.00040 0.00047 0.00049 0.00053 0.00060 0.00062 0.00033 0.00041 0.00042 0.00022 0.00012 0.00018 0.00020 0.00010 0.00016 0.00024 0.00013 0.00019 -0.00123 -0.00140 -0.00150 -0.00110 -0.00127 -0.00137 -0.00106 -0.00123 -0.00133 -0.00066 -0.00081 -0.00085 -0.00076 -0.00091 -0.00095 -0.00084 -0.00099 -0.00103 0.00154 0.00160 0.00133 0.00132 0.00139 0.00111 0.00159 0.00165 0.00138 0.00037 0.00058 0.00025 0.00008 0.00029 -0.00004 0.00037 0.00058 0.00025 0.00000 -0.00029 -0.00005 0.00034 0.00005 0.00029 0.00014 -0.00015 0.00009 0.00055 0.00065 -0.00082 -0.00072 0.00008 -0.00002 -0.00002 -0.00012 2.40928 2.83161 2.61749 1.93177 2.96377 2.94403 2.93403 2.93884 2.96556 2.09075 2.09737 2.92508 2.94230 2.09155 2.08991 2.09156 2.08774 2.08932 2.09216 2.09193 2.09188 2.08410 2.09126 2.08410 2.08848 2.08859 2.08252 2.08866 2.84121 2.56368 2.07850 2.06914 2.07220 2.20167 2.03363 2.04725 1.84781 1.98019 1.95867 1.88466 1.87633 1.91087 2.14775 1.88589 1.86798 1.83674 1.85373 1.85318 1.94346 1.85526 1.89424 1.99651 1.87752 1.89448 1.93776 1.93610 1.93489 1.88219 1.88272 1.88810 1.94307 1.95604 1.91639 1.88537 1.88491 1.87538 1.92238 1.93361 1.96553 1.87898 1.87632 1.88394 1.92274 1.92194 1.96092 1.88319 1.89087 1.88200 1.91997 1.92794 1.92542 1.90234 1.89296 1.89456 2.15829 2.13707 1.98783 2.11297 2.06408 2.10614 2.13126 2.08310 2.06883 -1.02652 3.07170 1.03692 2.07551 -0.10945 -2.14423 -0.00111 3.13947 -3.10287 0.03771 2.86945 0.72590 -1.26334 0.80568 -1.33787 2.95607 -1.37170 2.76793 0.77868 0.98017 -1.11242 3.07263 3.10646 1.01387 -1.08426 -1.11652 3.07407 0.97594 0.91909 -1.19479 3.00556 -1.12326 3.04605 0.96322 3.12202 1.00814 -1.07469 -3.02742 -0.95043 1.16148 -1.00253 1.07445 -3.09682 1.04062 3.11761 -1.05366 -1.22392 0.87988 2.98579 0.94188 3.04568 -1.13159 2.90242 -1.27696 0.82895 -1.12922 3.07885 0.98073 3.00188 0.92677 -1.17135 0.90540 -1.16971 3.01535 3.06803 -1.11429 0.98040 -1.11037 0.99050 3.08519 1.05864 -3.12368 -1.02899 0.01074 -3.13067 -3.12985 0.01192 -3.14122 -0.00178 0.00019 3.13962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000028 0.006025 0.001828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.115056e-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 R33 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 11 5 11 31 4 6 7 8 5 14 15 9 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 13 32 33 34 1.275 1.4985 1.3851 1.0223 1.5684 1.5578 1.5527 1.5551 1.5692 1.1064 1.11 1.5478 1.5569 1.1068 1.1059 1.1068 1.1048 1.1057 1.1072 1.107 1.107 1.1029 1.1067 1.1029 1.1052 1.1053 1.102 1.1053 1.5035 1.3566 1.0999 1.095 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 11 4 4 4 6 6 7 3 3 3 5 5 14 2 2 2 4 4 9 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 1 1 2 11 11 13 12 12 33 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 12 12 12 13 13 13 11 31 31 6 7 8 7 8 8 5 14 15 14 15 15 4 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 12 12 13 32 32 33 34 34 126.1192 116.5313 117.3116 105.8765 113.4527 112.2213 107.9879 107.5073 109.4802 123.0534 108.0674 107.0373 105.2328 106.2025 106.1707 111.3343 106.3055 108.526 114.393 107.5823 108.5523 111.0244 110.923 110.8603 107.841 107.8749 108.1872 111.3287 112.0496 109.8126 108.0293 108.0045 107.4524 110.1482 110.8037 112.6026 107.6547 107.5022 107.9418 110.1784 110.1166 112.3416 107.9029 108.3424 107.8224 110.0012 110.4581 110.3156 109.0144 108.4603 108.5428 123.6587 122.4495 113.8916 121.0571 118.2689 120.674 122.1074 119.3575 118.5351 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 31 31 31 5 5 31 31 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 14 14 14 15 15 15 2 2 2 4 4 4 10 10 10 2 2 2 4 4 4 9 9 9 1 1 2 2 11 11 32 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 5 5 5 5 5 5 11 11 11 11 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 4 9 10 4 9 10 1 12 1 12 5 14 15 5 14 15 5 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 9 10 2 9 10 2 9 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 32 13 32 33 34 33 -58.7972 176.0185 59.4258 118.8922 -6.2921 -122.8848 -0.0181 179.8447 -177.6915 2.1713 164.3849 41.564 -72.4123 46.132 -76.6889 169.3348 -78.6118 158.5673 44.591 56.1467 -63.7439 176.0384 177.9757 58.0852 -62.1326 -63.9855 176.1239 55.9062 52.7301 -68.3763 172.2922 -64.2952 174.5983 55.2669 178.939 57.8326 -61.4989 -173.4203 -54.4091 66.5967 -57.3973 61.6139 -177.3803 59.6714 178.6826 -60.3116 -70.2137 50.3217 170.997 53.89 174.4254 -64.8993 166.2055 -73.2591 47.4162 -64.7207 176.3723 56.1778 171.9905 53.0835 -67.111 51.8544 -67.0526 172.7529 175.7849 -63.8275 56.1757 -63.6391 56.7485 176.7517 60.6472 -178.9652 -58.9621 0.5839 -179.4114 -179.2807 0.7239 -179.9832 -0.1012 0.012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:13,6,7,8,9,10,12,4,11,3,5,2,1/E:(2,3,4)(5,6)/CRV:1.3,7.3,9.3,13.1/rA:34O1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s3;s5;s5;s1s2;s11;s12;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322418 0.000000 3.865968 3.248745 0.000000 2.944678 2.475901 1.561702 0.000000 2.880169 1.453147 2.725958 1.556719 0.000000 4.221400 4.361484 1.539812 2.571007 3.988728 0.000000 3.815706 2.810891 1.548205 2.502488 2.973512 2.480396 0.000000 5.293265 4.282234 1.534544 2.586237 3.493731 2.509994 2.490251 0.000000 4.364608 2.434473 3.265285 2.584411 1.530830 4.758892 3.404823 3.380582 0.000000 3.030832 2.412554 3.992320 2.503377 1.542539 5.030492 4.446704 4.732917 2.486176 0.000000 1.226819 1.380036 3.754202 2.995013 2.479022 4.440907 3.305554 5.078454 3.752539 2.994889 0.000000 2.383438 2.372034 4.830871 4.361108 3.757393 5.442185 3.965490 6.124535 4.769992 4.316238 1.487334 0.000000 2.826446 3.615244 5.749690 5.313893 4.909638 6.072994 4.932049 7.149258 6.045172 5.298762 2.451674 1.336432 0.000000 2.256885 2.742053 2.160086 1.094795 2.190145 2.549937 2.987050 3.440012 3.520085 2.705778 2.727206 4.129952 4.856711 0.000000 3.773471 3.391325 2.143698 1.101144 2.152233 2.973962 3.406546 2.628560 2.834304 2.642509 3.966790 5.386316 6.321574 1.715559 0.000000 4.693071 5.011144 2.180512 2.836643 4.381977 1.095604 3.452695 2.792714 5.145114 5.188394 5.099048 6.244481 6.847443 2.738811 2.843518 0.000000 3.584960 4.218362 2.190844 2.815095 4.116994 1.095772 2.720141 3.475945 5.153061 5.038126 3.958394 4.865137 5.302480 2.396972 3.413809 1.769465 0.000000 5.120370 5.111066 2.194127 3.531892 4.849545 1.095830 2.737894 2.735314 5.436869 6.017185 5.222292 6.041637 6.638294 3.615495 3.929833 1.770449 1.769892 0.000000 3.115229 2.587287 2.205809 2.772649 3.156595 2.723981 1.093035 3.465140 3.941932 4.474366 2.629908 3.121793 3.941671 2.882933 3.818236 3.739557 2.504515 3.073071 0.000000 4.154763 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0.87165 0.87217 0.00145 -0.01485 -0.05587 1.17424 0.81423 0.72660 0.70420 0.92741 0.88412 0.90553 0.24644 0.17028 0.19643 1.17425 0.81416 0.72476 0.70206 0.91435 0.91101 0.88805 0.19876 0.21849 0.19393 1.17424 0.81421 0.72646 0.69705 0.88322 0.92116 0.91616 0.16073 0.22894 0.23285 1.17420 0.81421 0.72396 0.71493 0.91975 0.91464 0.89958 0.22752 0.21256 0.20592 1.17422 0.81420 0.72490 0.70625 0.92060 0.89114 0.91168 0.20991 0.18988 0.20963 1.17444 0.81409 0.79184 0.19472 0.86373 0.79424 0.87754 0.08901 0.11503 0.03868 1.17441 0.81404 0.76357 0.46657 0.88018 0.82155 0.91975 0.10281 0.19599 0.11571 1.17445 0.81418 0.76347 0.58461 0.87598 0.77923 0.95770 0.16079 0.19807 0.20344 0.51239 0.20921 0.51755 0.28991 0.51565 0.27035 0.51442 0.25481 0.51486 0.27556 0.51811 0.24193 0.52308 0.28455 0.51673 0.27571 0.51522 0.27206 0.51613 0.27031 0.52040 0.24842 0.51439 0.26183 0.51276 0.24843 0.51823 0.26100 0.51492 0.27427 0.51076 0.21429 0.51418 0.27307 0.50028 0.20123 0.52211 0.26455 0.51824 0.26432 0.51132 0.23250 0.5797 -1.0951 -3.1100 3.3478 -80.1594 -80.8381 -82.1955 -2.1840 6.1325 0.8843 0.9049 0.2262 -1.1312 -2.1840 6.1325 0.8843 -45.4641 -3.7902 -4.7543 -8.9865 12.6986 -6.6500 -9.3123 -4.7423 1.6210 -1.8697 -2136.7193 -1080.9655 -499.9321 -78.0622 34.7631 -2.2455 1.6325 20.5596 4.9189 -520.0781 -439.3251 -264.1594 -9.8534 -5.7790 -2.2394 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 0 162.12379999999996 AuxInfo=1/0/N:13,6,7,8,9,10,12,4,11,3,5,2,1/E:(2,3,4)(5,6)/CRV:1.3,7.3,9.3,13.1/rA:34O1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s3;s5;s5;s1s2;s11;s12;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345527 0.000000 4.162640 3.354693 0.000000 3.157540 2.533581 1.568364 0.000000 2.978782 1.498500 2.758082 1.569245 0.000000 4.604096 4.523521 1.557824 2.494664 3.987012 0.000000 4.164992 3.135907 1.552681 2.609395 3.227589 2.516260 0.000000 5.560844 4.354376 1.555072 2.592824 3.482665 2.510496 2.537611 0.000000 4.445214 2.437946 3.276635 2.620012 1.547807 4.745325 3.639584 3.336954 0.000000 3.110235 2.480312 4.020628 2.522391 1.556887 4.973734 4.699839 4.691391 2.520522 0.000000 1.274965 1.385080 3.993053 3.165771 2.571163 4.791879 3.664388 5.276939 3.786130 3.105614 0.000000 2.437841 2.421932 5.076839 4.530326 3.868064 5.869588 4.331615 6.332182 4.797900 4.465119 1.503492 0.000000 2.888761 3.679556 6.052801 5.523896 5.042097 6.594003 5.296694 7.422783 6.100736 5.465671 2.491063 1.356618 0.000000 2.385743 2.667616 2.181798 1.106412 2.144537 2.541214 2.973816 3.499407 3.516828 2.725465 2.775792 4.174947 4.955684 0.000000 3.926259 3.442467 2.170699 1.109978 2.160239 2.791363 3.526213 2.679826 2.932397 2.591712 4.102173 5.532198 6.501155 1.772074 0.000000 5.009087 5.068605 2.211114 2.699982 4.263237 1.106812 3.496298 2.791471 5.022053 4.977010 5.366104 6.592755 7.310686 2.750903 2.546951 0.000000 4.016868 4.431131 2.209158 2.763523 4.167210 1.105925 2.747892 3.490361 5.193628 5.050570 4.372082 5.371877 5.907865 2.357166 3.246601 1.788335 0.000000 5.553980 5.348067 2.209043 3.482478 4.896929 1.106831 2.781129 2.721172 5.463258 5.998229 5.643977 6.571591 7.270143 3.614482 3.768950 1.789454 1.792279 0.000000 3.440114 2.896617 2.208899 2.825890 3.364240 2.804258 1.104798 3.513070 4.124621 4.701493 3.004091 3.541372 4.347390 2.786109 3.866658 3.811032 2.579091 3.197345 0.000000 4.418559 2.819259 2.218620 2.958355 3.045506 3.502249 1.105665 2.789567 3.079558 4.597196 3.631850 4.149250 5.279791 3.514996 3.872048 4.382052 3.799333 3.779063 1.788634 0.000000 5.141387 4.218079 2.191361 3.555145 4.302372 2.706506 1.107193 2.786132 4.567006 5.774221 4.676952 5.187395 6.048178 3.895164 4.346660 3.746926 3.016854 2.507373 1.789589 1.784004 0.000000 6.342824 5.192049 2.197652 3.547454 4.494453 2.721682 2.776580 1.107019 4.312473 5.766541 6.036959 6.959279 7.995094 4.324063 3.692936 3.115731 3.732413 2.462201 3.801354 3.117623 2.565715 0.000000 5.945958 4.933787 2.206007 2.808656 3.802317 2.767225 3.510493 1.106986 3.691938 4.711984 5.836273 7.038738 8.106476 3.693637 2.435778 2.589234 3.803352 3.071849 4.378203 3.820676 3.795786 1.787238 0.000000 5.773624 4.154893 2.225525 2.930177 3.306474 3.500971 2.817231 1.102895 2.692786 4.565559 5.284151 6.253245 7.457709 3.968420 3.077904 3.823021 4.381758 3.745725 3.834743 2.616770 3.172396 1.782200 1.787173 0.000000 4.789288 2.719425 4.344239 3.564515 2.191373 5.805088 4.551554 4.423450 1.106663 2.691409 4.026939 4.868472 6.178691 4.325711 3.856177 6.078748 6.175004 6.543840 4.921131 3.862615 5.493507 5.370787 4.752849 3.694272 0.000000 5.160460 3.409708 3.435639 2.822884 2.187743 4.794430 4.157810 3.108345 1.102866 2.815572 4.688932 5.817980 7.088303 3.832193 2.718307 4.860648 5.409460 5.486036 4.786914 3.740840 4.982781 4.123685 3.162922 2.464423 1.786446 0.000000 4.852963 2.680014 3.085494 2.965578 2.217618 4.640686 3.094496 3.000924 1.105240 3.504995 4.032769 4.825840 6.155709 3.892982 3.463972 5.100896 5.146675 5.173922 3.733924 2.318273 3.885300 3.789793 3.632606 2.191239 1.793344 1.784382 0.000000 4.054535 3.442981 4.230935 2.782064 2.196056 5.102966 5.189060 4.618088 2.762252 1.105268 4.154581 5.546200 6.545930 3.156435 2.389839 4.890658 5.344762 6.110872 5.358725 5.133548 6.196069 5.721287 4.391305 4.512390 3.009207 2.604371 3.813980 0.000000 2.456050 2.763767 4.275413 2.729035 2.199484 4.943441 4.944419 5.204456 3.489402 1.102026 2.874076 4.279774 5.058480 2.471896 2.849359 4.913976 4.803080 6.025278 4.733137 5.031520 6.011099 6.233208 5.209754 5.271652 3.718844 3.819909 4.370683 1.797154 0.000000 3.555270 2.700799 4.908201 3.498431 2.200104 5.979069 5.381523 5.507843 2.753017 1.105287 3.336036 4.459152 5.474607 3.712672 3.645801 6.050181 6.033753 6.973637 5.350543 5.091066 6.473211 6.575452 5.597414 5.206129 2.457658 3.181914 3.747214 1.793582 1.791881 0.000000 3.230331 1.022270 3.775284 3.262802 2.158488 5.086254 3.245070 4.571627 2.460279 3.237813 2.064660 2.507171 3.861819 3.567531 4.170142 5.730065 5.078877 5.775687 3.124432 2.604362 4.231991 5.316979 5.282568 4.173913 2.551361 3.548405 2.388918 4.135713 3.690149 3.233918 0.000000 3.393605 2.602514 5.323982 4.931020 4.096374 6.306370 4.397813 6.402715 4.686934 4.859908 2.244280 1.099932 2.138399 4.799553 5.950632 7.093910 5.947934 6.917652 3.772122 3.961342 5.191396 6.980603 7.200018 6.160700 4.641032 5.770611 4.547515 5.916352 4.903611 4.723353 2.232561 0.000000 3.983659 4.570358 6.948243 6.528637 5.999259 7.502458 6.035979 8.279744 6.934868 6.467629 3.503617 2.149043 1.094957 6.004983 7.534073 8.279975 6.811647 8.096814 5.090937 5.944308 6.689519 8.786185 9.028753 8.266162 6.941919 7.965159 6.897720 7.559937 6.109723 6.389279 4.570944 2.499798 0.000000 2.566215 4.047223 6.143110 5.513196 5.223319 6.469094 5.586108 7.602646 6.472915 5.464294 2.690454 2.121685 1.096578 4.761228 6.409837 7.087755 5.667467 7.202085 4.581581 5.754810 6.345674 8.199051 8.184062 7.768740 6.630856 7.373450 6.643709 6.497709 4.854092 5.587315 4.468296 3.105732 1.883763 0.000000 1.0601585 0.5098927 0.4346279 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= 169 169 169 170 170 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6915 LenP2D= 23198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.38D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.535646495322 -560.556500092088 -0.020853596766 -560.798275340674 -0.241775248586 -559.938687260054 0.859588080620 -560.869897108009 -0.931209847955 -560.954204422023 -0.084307314014 -560.956808580508 -0.002604158484 -560.957074455139 -0.000265874632 -560.957142085057 -0.000067629918 -560.957145544711 -0.000003459654 -560.957467700269 -0.000322155558 -560.957468196150 -0.000000495881 -560.957467948078 0.000000248072 -560.957468291319 -0.000000343240 -560.957468303325 -0.000000012006 -560.957468303934 -0.000000000609 -560.957468303989 -0.000000000055 -560.957468304001 -0.000000000012 -560.957468304005 -0.000000000005 -560.957468304 19 5.587643870081e+02 -3.075963261449e+03 1.070793352529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 983040000 MDV= 872245686 LenX= 872245686 LenY= 872215661 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28072742e-01 -4.30863331e-01 -1.22356540e+00 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 8 7 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 0.004302309 0.010274546 0.060968848 -0.008458206 -0.001365609 0.000939836 -0.019028465 -0.001777268 -0.023512919 0.022840458 0.003297153 0.013262675 0.009653238 -0.002689956 0.014153910 -0.000573473 -0.006497366 0.006244678 0.009578811 0.021675407 -0.005460009 0.004069870 -0.001796630 0.003989953 -0.000335319 -0.004082547 -0.005042596 0.002762262 -0.008984004 0.008456853 -0.010559192 -0.010299881 -0.063390212 0.005881899 -0.003615418 0.000675429 -0.016876547 0.010771341 -0.001400724 -0.009706728 0.000848044 -0.000534643 0.004392709 -0.007511149 0.002252130 0.004248935 -0.000751558 0.006947739 -0.006012585 0.001332254 0.002140259 0.003520462 0.003506649 -0.004569422 -0.006558783 -0.001624785 0.001596102 -0.002701173 -0.007393301 -0.002285741 0.005523286 0.006658890 -0.002514382 0.002140498 0.006042042 -0.002501212 0.005273657 -0.002697835 0.005519855 -0.001102226 -0.006034029 -0.004460267 -0.004723286 -0.006183049 -0.000017989 0.003528232 -0.000564210 0.002584925 0.003877849 0.006709530 -0.004696573 0.005867800 -0.003207569 0.001323325 -0.002309533 0.006146202 0.001696845 -0.002818396 -0.003083060 -0.004850013 -0.002289514 0.001810181 -0.002811020 0.000841277 -0.002586546 -0.009419076 -0.006842827 0.003746455 -0.002999590 0.002592701 -0.000072923 0.007713028 0.063390212 0.011150711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.975177295191 -560.975194712032 -0.000017416842 -560.975194711526 0.000000000506 -560.975194729580 -0.000000018053 -560.975194743750 -0.000000014171 -560.975194745071 -0.000000001321 -560.975194745131 -0.000000000060 -560.975194745153 -0.000000000023 -560.975194745 8 5.579643069243e+02 -3.035098370297e+03 1.050835659182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 983040000 MDV= 872245686 LenX= 872245686 LenY= 872215661 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.721694 -14.022204 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13250 0.85920 0.96965 0.86362 1.25022 1.10442 1.02664 0.44605 0.40907 0.22918 1.15921 0.83103 0.82228 0.76141 1.00693 1.11179 0.97475 0.21548 0.39419 0.15124 1.17442 0.81405 0.72606 0.48305 0.84785 0.84883 0.84955 -0.01781 0.00747 -0.04171 1.17432 0.81409 0.71979 0.67507 0.89976 0.87315 0.87842 0.14425 0.07812 0.16385 1.17448 0.81398 0.73669 0.48152 0.78319 0.86517 0.86562 0.00979 -0.00017 -0.05082 1.17429 0.81423 0.72533 0.70954 0.91625 0.88549 0.89173 0.24345 0.18280 0.18469 1.17427 0.81424 0.72430 0.70795 0.90953 0.90233 0.88601 0.20328 0.20827 0.18856 1.17428 0.81424 0.72461 0.70705 0.87595 0.91213 0.91009 0.16567 0.21627 0.23096 1.17424 0.81424 0.72311 0.72561 0.91757 0.90769 0.88793 0.23125 0.21287 0.19531 1.17425 0.81424 0.72435 0.71193 0.91978 0.88756 0.89988 0.20259 0.18853 0.19480 1.17454 0.81418 0.79310 0.22548 0.85367 0.77237 0.86596 0.09128 0.13414 0.02828 1.17446 0.81410 0.76253 0.48076 0.87755 0.81009 0.90862 0.08867 0.20664 0.10985 1.17449 0.81422 0.76355 0.59796 0.87715 0.75989 0.95369 0.15152 0.20279 0.19806 0.50901 0.23254 0.51335 0.30096 0.51153 0.27708 0.51096 0.26531 0.51136 0.28217 0.51135 0.25704 0.51473 0.29859 0.51117 0.28307 0.51109 0.28108 0.51155 0.28013 0.51628 0.25804 0.51030 0.26619 0.51033 0.25567 0.51268 0.27648 0.51099 0.28444 0.50637 0.22244 0.51066 0.27977 0.49953 0.20521 0.51509 0.27987 0.51263 0.26727 0.50533 0.24434 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 O N 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 -0.290545 -0.428313 0.308250 -0.420827 0.320552 -0.727810 -0.718744 -0.731252 -0.789823 -0.717915 0.247000 -0.233262 -0.493327 0.258453 0.185694 0.211388 0.223727 0.206477 0.231604 0.186677 0.205754 0.207838 0.208316 0.225679 0.223512 0.233999 0.210843 0.204562 0.271190 0.209571 0.295258 0.205039 0.220106 0.250329 0.00000 3.69604004e-01 -3.99256855e-01 -1.28236161e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9394 -1.0148 -3.2594 3.5407 -80.1008 -81.3085 -82.7474 -2.3124 7.3481 0.4121 1.2848 0.0771 -1.3618 -2.3124 7.3481 0.4121 -42.9588 -2.6117 -4.0088 -5.1689 14.9967 -10.0365 -6.1389 -3.8563 2.2597 -2.5875 -2330.2586 -1052.7501 -534.2825 -114.8744 36.5520 -24.1436 15.1893 9.9870 17.8037 -560.0613 -487.5345 -268.0533 -11.5222 -11.2059 -12.0099 0 -560.9751947 8.44E-9 4.206E-5 0.9551835,0.0573085,-1.012492,-1.7192385,5.4631054,0.3063614 C01 [X(C11H21N1O1)] 0.369604 -0.3992569 -1.2823616 @ -0.000070016 -0.000073974 -0.000030953 0.000082308 -0.000072564 0.000049581 -0.000059196 0.000026561 -0.000007036 0.000053752 -0.000068902 0.000116029 -0.000097705 0.000078840 -0.000097483 0.000007809 0.000028423 0.000037438 0.000041885 -0.000030266 0.000006364 0.000055665 -0.000044790 -0.000079485 0.000070347 0.000015225 -0.000072298 -0.000009116 -0.000061550 0.000019037 0.000052441 0.000173224 -0.000072497 -0.000010629 -0.000045919 0.000002365 -0.000058852 0.000023604 -0.000027803 0.000021964 0.000000838 -0.000028709 -0.000025162 0.000054939 -0.000046411 -0.000010688 0.000009791 0.000001156 -0.000004278 0.000021168 0.000013293 -0.000018633 -0.000002390 0.000027222 0.000004987 0.000000054 -0.000013531 -0.000010620 0.000050454 0.000005396 -0.000022550 -0.000036162 0.000041470 -0.000013357 0.000000378 0.000015580 -0.000023600 0.000013914 0.000023128 0.000033354 0.000008990 0.000029384 0.000002972 0.000019488 0.000014605 -0.000006887 -0.000016336 0.000005824 -0.000005398 -0.000042249 0.000023761 -0.000034843 0.000009989 0.000019962 0.000025955 -0.000015440 0.000014717 0.000016676 -0.000001262 -0.000003701 -0.000003676 -0.000008654 0.000026550 0.000009032 -0.000003716 0.000018851 0.000004298 0.000002064 -0.000006210 0.000001762 -0.000013771 -0.000025598 162.12379999999996 AuxInfo=1/0/N:13,6,7,8,9,10,12,4,11,3,5,2,1/E:(2,3,4)(5,6)/CRV:1.3,7.3,9.3,13.1/rA:34O1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s3;s5;s5;s1s2;s11;s12;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000171970 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,6,7,8,9,10,12,4,11,3,5,2,1/E:(2,3,4)(5,6)/CRV:1.3,7.3,9.3,13.1/rA:34O1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s3;s5;s5;s1s2;s11;s12;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15322.inp" -scrdir="/scratch/" chk=000171970-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 000171970 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 16 14 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 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 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 (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| 0.000286 0.000078 0.060393 0.023475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.187442e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 865.3231971372 172 396 172 51 51 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 34 34 34 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 0 162.12379999999996 AuxInfo=1/0/N:13,6,7,8,9,10,12,4,11,3,5,2,1/E:(2,3,4)(5,6)/CRV:1.3,7.3,9.3,13.1/rA:34O1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s3;s5;s5;s1s2;s11;s12;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345527 0.000000 4.162640 3.354692 0.000000 3.157539 2.533581 1.568364 0.000000 2.978782 1.498500 2.758082 1.569245 0.000000 4.604095 4.523521 1.557824 2.494664 3.987012 0.000000 4.164991 3.135907 1.552680 2.609395 3.227589 2.516260 0.000000 5.560844 4.354377 1.555071 2.592825 3.482666 2.510496 2.537610 0.000000 4.445214 2.437946 3.276634 2.620012 1.547806 4.745325 3.639583 3.336955 0.000000 3.110235 2.480312 4.020628 2.522390 1.556888 4.973734 4.699839 4.691392 2.520522 0.000000 1.274965 1.385081 3.993053 3.165771 2.571164 4.791879 3.664388 5.276939 3.786130 3.105614 0.000000 2.437842 2.421932 5.076839 4.530326 3.868064 5.869588 4.331615 6.332182 4.797900 4.465119 1.503492 0.000000 2.888762 3.679556 6.052801 5.523897 5.042097 6.594003 5.296695 7.422784 6.100736 5.465671 2.491063 1.356618 0.000000 2.385742 2.667617 2.181798 1.106412 2.144537 2.541214 2.973816 3.499408 3.516828 2.725465 2.775791 4.174947 4.955684 0.000000 3.926259 3.442467 2.170699 1.109977 2.160239 2.791363 3.526213 2.679827 2.932396 2.591712 4.102173 5.532198 6.501155 1.772074 0.000000 5.009086 5.068605 2.211115 2.699982 4.263238 1.106812 3.496297 2.791471 5.022053 4.977011 5.366104 6.592755 7.310687 2.750904 2.546952 0.000000 4.016868 4.431131 2.209158 2.763523 4.167211 1.105925 2.747891 3.490361 5.193628 5.050570 4.372082 5.371877 5.907865 2.357166 3.246602 1.788335 0.000000 5.553979 5.348067 2.209043 3.482478 4.896930 1.106832 2.781129 2.721172 5.463258 5.998230 5.643977 6.571591 7.270143 3.614482 3.768950 1.789454 1.792279 0.000000 3.440114 2.896617 2.208899 2.825891 3.364241 2.804257 1.104798 3.513069 4.124622 4.701494 3.004091 3.541373 4.347391 2.786109 3.866658 3.811031 2.579090 3.197344 0.000000 4.418560 2.819259 2.218620 2.958356 3.045507 3.502249 1.105665 2.789567 3.079559 4.597197 3.631851 4.149251 5.279792 3.514996 3.872049 4.382052 3.799333 3.779063 1.788635 0.000000 5.141387 4.218079 2.191361 3.555146 4.302372 2.706506 1.107193 2.786131 4.567006 5.774221 4.676951 5.187395 6.048179 3.895165 4.346660 3.746926 3.016853 2.507373 1.789589 1.784003 0.000000 6.342823 5.192049 2.197652 3.547455 4.494453 2.721682 2.776580 1.107018 4.312473 5.766542 6.036959 6.959279 7.995094 4.324064 3.692936 3.115731 3.732413 2.462202 3.801354 3.117623 2.565715 0.000000 5.945957 4.933787 2.206007 2.808656 3.802317 2.767225 3.510492 1.106986 3.691939 4.711985 5.836273 7.038738 8.106476 3.693638 2.435778 2.589235 3.803352 3.071849 4.378203 3.820676 3.795786 1.787238 0.000000 5.773623 4.154893 2.225525 2.930177 3.306474 3.500971 2.817231 1.102895 2.692786 4.565560 5.284151 6.253245 7.457709 3.968420 3.077904 3.823022 4.381758 3.745725 3.834743 2.616770 3.172396 1.782199 1.787173 0.000000 4.789288 2.719426 4.344238 3.564515 2.191372 5.805088 4.551554 4.423450 1.106662 2.691409 4.026940 4.868472 6.178691 4.325711 3.856176 6.078748 6.175004 6.543840 4.921131 3.862616 5.493507 5.370787 4.752849 3.694271 0.000000 5.160460 3.409707 3.435638 2.822884 2.187742 4.794429 4.157809 3.108345 1.102865 2.815572 4.688931 5.817980 7.088302 3.832193 2.718306 4.860648 5.409460 5.486036 4.786914 3.740840 4.982780 4.123684 3.162922 2.464422 1.786445 0.000000 4.852963 2.680013 3.085493 2.965578 2.217618 4.640685 3.094496 3.000924 1.105240 3.504995 4.032768 4.825840 6.155708 3.892982 3.463972 5.100896 5.146675 5.173922 3.733924 2.318273 3.885299 3.789792 3.632606 2.191239 1.793344 1.784381 0.000000 4.054535 3.442982 4.230935 2.782064 2.196056 5.102965 5.189060 4.618088 2.762252 1.105268 4.154582 5.546201 6.545930 3.156435 2.389838 4.890658 5.344762 6.110872 5.358725 5.133549 6.196069 5.721287 4.391305 4.512390 3.009207 2.604371 3.813980 0.000000 2.456050 2.763767 4.275413 2.729034 2.199485 4.943440 4.944419 5.204457 3.489402 1.102026 2.874076 4.279774 5.058480 2.471896 2.849359 4.913976 4.803081 6.025278 4.733137 5.031521 6.011099 6.233209 5.209754 5.271652 3.718843 3.819909 4.370683 1.797155 0.000000 3.555270 2.700799 4.908201 3.498430 2.200103 5.979069 5.381523 5.507843 2.753016 1.105287 3.336036 4.459152 5.474607 3.712672 3.645801 6.050181 6.033753 6.973637 5.350543 5.091067 6.473211 6.575451 5.597414 5.206128 2.457657 3.181913 3.747214 1.793583 1.791881 0.000000 3.230331 1.022269 3.775284 3.262802 2.158488 5.086254 3.245070 4.571628 2.460279 3.237813 2.064659 2.507171 3.861818 3.567531 4.170142 5.730066 5.078877 5.775687 3.124433 2.604363 4.231991 5.316979 5.282569 4.173913 2.551361 3.548405 2.388918 4.135714 3.690149 3.233918 0.000000 3.393605 2.602513 5.323981 4.931020 4.096374 6.306369 4.397813 6.402715 4.686934 4.859907 2.244280 1.099933 2.138399 4.799553 5.950631 7.093910 5.947934 6.917651 3.772123 3.961342 5.191396 6.980603 7.200018 6.160700 4.641033 5.770611 4.547514 5.916352 4.903611 4.723352 2.232560 0.000000 3.983659 4.570357 6.948242 6.528637 5.999259 7.502458 6.035979 8.279743 6.934868 6.467629 3.503616 2.149043 1.094957 6.004982 7.534073 8.279975 6.811647 8.096814 5.090937 5.944308 6.689519 8.786185 9.028753 8.266161 6.941919 7.965158 6.897719 7.559937 6.109723 6.389279 4.570943 2.499798 0.000000 2.566215 4.047223 6.143110 5.513195 5.223319 6.469093 5.586108 7.602646 6.472914 5.464294 2.690453 2.121684 1.096578 4.761227 6.409837 7.087755 5.667467 7.202085 4.581581 5.754810 6.345674 8.199051 8.184061 7.768739 6.630856 7.373450 6.643708 6.497709 4.854092 5.587315 4.468295 3.105732 1.883762 0.000000 C11H21NO 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 0 162.12379999999996 AuxInfo=1/0/N:13,6,7,8,9,10,12,4,11,3,5,2,1/E:(2,3,4)(5,6)/CRV:1.3,7.3,9.3,13.1/rA:34O1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s3;s5;s5;s1s2;s11;s12;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0601584 0.5098927 0.4346279 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= 7260 NPrTT= 35847 LenC2= 6915 LenP2D= 23198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.38D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.565852853768 -560.521529728502 0.044323125266 -560.773026514715 -0.251496786213 -560.138309348219 0.634717166496 -560.929100930553 -0.790791582333 -560.969007206453 -0.039906275900 -560.974613325354 -0.005606118901 -560.974933366971 -0.000320041618 -560.974981839827 -0.000048472855 -560.974986099209 -0.000004259382 -560.975150103493 -0.000164004285 -560.975150506989 -0.000000403495 -560.975150321371 0.000000185618 -560.975150578965 -0.000000257594 -560.975150596846 -0.000000017881 -560.975150597096 -0.000000000250 -560.975150597166 -0.000000000070 -560.975150597172 -0.000000000006 -560.975150597 18 5.579644753093e+02 -3.035098579959e+03 1.050835756915e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 939524096 MDV= 828729490 LenX= 828729490 LenY= 828699465 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283487. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.17D-15 1.00D-09 XBig12= 1.85D+02 7.88D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.17D-15 1.00D-09 XBig12= 3.97D+01 1.56D+00. 102 vectors produced by pass 2 Test12= 6.17D-15 1.00D-09 XBig12= 9.87D-02 5.68D-02. 102 vectors produced by pass 3 Test12= 6.17D-15 1.00D-09 XBig12= 2.19D-05 3.78D-04. 43 vectors produced by pass 4 Test12= 6.17D-15 1.00D-09 XBig12= 2.70D-09 9.41D-06. 3 vectors produced by pass 5 Test12= 6.17D-15 1.00D-09 XBig12= 2.63D-13 5.67D-08. 1 vectors produced by pass 6 Test12= 6.17D-15 1.00D-09 XBig12= 1.91D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 455 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.225 -18.419 122.403 0.900 -2.757 116.360 234.066 -45.412 193.396 13.666 -17.698 220.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1890.500S 2017-09-24T12:59:32.000+02:00 -18.72169 -14.02219 -9.99419 -9.95306 -9.91619 -9.90886 -9.90797 -9.89451 -9.88135 -9.87622 -9.87618 -9.87612 -9.87309 -0.93372 -0.84151 -0.74165 -0.71793 -0.69626 -0.62981 -0.60937 -0.60681 -0.60152 -0.58138 -0.51418 -0.50901 -0.47159 -0.45518 -0.42635 -0.40759 -0.39723 -0.38943 -0.38046 -0.37238 -0.36234 -0.35927 -0.34471 -0.34034 -0.33576 -0.33434 -0.32865 -0.31875 -0.31203 -0.30945 -0.30612 -0.29209 -0.27343 -0.26741 -0.26366 -0.23973 -0.20866 -0.19396 -0.07125 0.03703 0.04420 0.07242 0.09960 0.10242 0.10671 0.11342 0.11805 0.12092 0.12531 0.12942 0.13278 0.14007 0.14802 0.15497 0.15981 0.16097 0.16763 0.17472 0.18059 0.18666 0.19551 0.20328 0.20580 0.21200 0.21614 0.22263 0.23628 0.23921 0.25101 0.25327 0.26526 0.26929 0.27922 0.28422 0.29046 0.30004 0.30576 0.31344 0.32007 0.32961 0.33382 0.34579 0.35235 0.35814 0.37146 0.38359 0.39379 0.40117 0.41171 0.42154 0.42749 0.43195 0.44284 0.46031 0.46971 0.47986 0.49365 0.50886 0.52220 0.53064 0.54882 0.55558 0.56991 0.58967 0.63957 0.67440 0.69407 0.73186 0.76255 0.80917 0.82401 0.83228 0.84615 0.88115 0.89103 0.89504 0.93577 0.96262 0.97215 0.98063 0.99454 1.02852 1.04845 1.06097 1.07700 1.08391 1.09993 1.11924 1.13721 1.14668 1.15682 1.17775 1.18087 1.19202 1.21522 1.23582 1.26531 1.27597 1.28461 1.31829 1.33619 1.35237 1.36131 1.44709 1.52777 1.73637 22.34184 22.49597 22.52650 22.57212 22.63151 22.64998 22.65657 22.66142 22.68024 22.69158 22.70772 31.53164 41.58980 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 O N 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 -0.290606 -0.428317 0.308107 -0.420754 0.320449 -0.727762 -0.718663 -0.731208 -0.789683 -0.717830 0.247141 -0.233307 -0.493294 0.258438 0.185732 0.211373 0.223726 0.206480 0.231611 0.186683 0.205783 0.207816 0.208286 0.225660 0.223453 0.233940 0.210783 0.204548 0.271170 0.209542 0.295243 0.205036 0.220107 0.250317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.290606 -0.133075 0.308107 0.023416 0.320449 -0.086183 -0.094587 -0.089446 -0.121507 -0.032570 0.247141 -0.028271 -0.022870 0.00000 -3.40549360e-01 3.51462130e-01 -1.30409942e+00 1.53224687e+02 -1.84187357e+01 1.22403007e+02 9.00350444e-01 -2.75712621e+00 1.16359902e+02 -16.8038 -0.0011 -0.0008 -0.0006 10.8945 19.5812 41.7747 48.6374 70.4655 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.2191 48.4382 70.3513 110.1497 150.6361 161.3569 195.3152 202.8575 224.2792 238.9765 248.2769 269.5983 285.9796 296.4475 304.0041 310.3911 329.0352 356.0380 363.7547 398.7095 406.8138 452.9160 488.7870 491.2067 536.2021 575.5563 657.6774 730.3048 783.6507 784.5647 861.6416 885.2556 894.5281 915.6402 923.4430 928.8902 934.1906 951.1080 977.0712 980.0213 990.7611 1007.6315 1024.5661 1033.4613 1051.9377 1133.3171 1148.2409 1195.5384 1210.7679 1232.9835 1247.2306 1258.0560 1308.3629 1324.3908 1349.8323 1369.5367 1371.8364 1373.1548 1395.7116 1399.7967 1401.4262 1449.7793 1454.7636 1458.9390 1461.6925 1467.8982 1469.3519 1475.3545 1482.6310 1486.7673 1488.4393 1495.4846 1500.6365 1591.1782 1647.5114 2963.4677 2967.6443 2970.1052 2975.4131 2978.4257 2984.8148 3038.4887 3055.5677 3055.6193 3063.9327 3065.5548 3066.0982 3077.3325 3078.8370 3087.6531 3089.5911 3095.6435 3106.1718 3106.9452 3215.5902 3530.0506 2.7991 3.8177 5.1307 2.4422 3.0116 2.0844 2.1963 1.3921 1.0641 1.3878 2.2354 1.7048 1.3008 1.1245 2.4408 2.4347 2.6550 2.1250 2.8437 2.4078 1.9168 2.0570 2.2549 1.7796 1.5100 2.4209 3.2609 3.6415 3.6642 3.4142 1.9416 2.9332 2.4037 1.7386 1.6209 1.5786 1.2564 2.1216 1.3482 1.7349 1.1130 1.3245 1.3952 1.4115 1.5737 1.6371 2.2996 2.0344 2.7170 2.8615 3.0719 3.1837 1.5116 1.4438 1.3494 1.2010 1.2096 1.2032 1.2338 1.2041 1.2199 1.1124 1.1212 1.0560 1.0514 1.0817 1.1146 1.0509 1.2171 1.1536 1.0798 1.0918 1.0679 6.0354 4.7099 1.0350 1.0377 1.0521 1.0429 1.0369 1.0370 1.0986 1.0992 1.0996 1.0986 1.0995 1.0999 1.0992 1.0998 1.0728 1.0961 1.0983 1.0805 1.0991 1.1162 1.0773 0.0028 0.0053 0.0150 0.0175 0.0403 0.0320 0.0494 0.0338 0.0315 0.0467 0.0812 0.0730 0.0627 0.0582 0.1329 0.1382 0.1694 0.1587 0.2217 0.2255 0.1869 0.2486 0.3174 0.2530 0.2558 0.4725 0.8310 1.1443 1.3258 1.2382 0.8493 1.3543 1.1333 0.8588 0.8144 0.8025 0.6460 1.1308 0.7583 0.9818 0.6437 0.7923 0.8629 0.8882 1.0260 1.2389 1.7864 1.7132 2.3467 2.5631 2.8155 2.9689 1.5245 1.4921 1.4486 1.3273 1.3412 1.3367 1.4161 1.3901 1.4116 1.3776 1.3981 1.3243 1.3235 1.3732 1.4179 1.3477 1.5764 1.5025 1.4095 1.4387 1.4169 9.0031 7.5321 5.3553 5.3844 5.4682 5.4400 5.4197 5.4435 5.9758 6.0465 6.0490 6.0762 6.0878 6.0922 6.1328 6.1424 6.0259 6.1643 6.2014 6.1422 6.2512 6.8001 7.9094 1.5969 0.3452 13.4324 0.0783 2.3647 0.4208 0.2175 0.2597 0.1120 0.2959 1.4728 0.5518 0.5903 0.7458 3.4164 5.3228 0.2137 0.1479 3.4195 0.9922 0.6124 2.8636 13.5879 30.8666 51.9295 0.2547 1.7310 0.0126 29.1326 2.2517 4.4180 2.8291 5.5508 3.2157 1.1866 1.7022 0.3405 8.4023 2.9054 3.3749 83.1817 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