Gaussian 09 GINC-KIMIK2030 CBGUSER 000217365 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:20,18,19,14,13,15,16,11,10,6,8,17,9,5,7,4,12,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:35O1ONC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3s7;s6;s4;s5;s1s7;s10;s11s13;s9;s9;s2s12;s15;s16;s18s19;s6;s6;s8;s10;s11;s13;s14;s15;s16;s17;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10353.inp" -scrdir="/scratch/" chk=000217365.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217365 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 12 17 35 4 6 8 5 10 7 11 9 21 22 8 12 23 15 16 13 24 14 25 17 14 26 27 18 28 19 29 30 31 20 32 20 33 34 1.2185 1.4273 0.9992 1.4175 1.4746 1.3922 1.4328 1.4078 1.445 1.408 1.512 1.1184 1.1166 1.3989 1.4524 1.0794 1.4015 1.4022 1.3847 1.0848 1.3836 1.0932 1.529 1.4199 1.0896 1.0894 1.3982 1.0883 1.3971 1.0909 1.1071 1.1065 1.3982 1.0894 1.399 1.0897 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 6 3 3 5 4 4 7 3 3 3 9 9 21 5 5 8 3 3 7 6 6 15 4 4 13 5 5 14 1 1 7 10 10 14 11 11 13 9 9 18 9 9 19 2 2 2 12 12 30 15 15 20 16 16 20 18 18 19 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 35 6 8 8 5 10 10 7 11 11 9 21 22 21 22 22 8 12 12 7 23 23 15 16 16 13 24 24 14 25 25 7 17 17 14 26 26 13 27 27 18 28 28 19 29 29 12 30 31 30 31 31 20 32 32 20 33 33 19 34 34 109.8701 125.7716 108.9559 125.0562 107.023 131.1659 121.8063 107.3167 119.507 133.1764 111.934 109.1659 108.9064 109.5928 111.241 105.7985 107.2622 124.4812 128.2566 109.4137 121.9641 128.6213 119.7532 120.2428 119.9969 117.1536 121.2222 121.6243 118.4325 119.0364 122.5311 124.6354 117.9427 117.4217 121.649 119.8236 118.5274 121.4513 119.984 118.5647 119.8488 120.5369 119.6142 119.8815 120.1397 119.9758 111.1048 106.1262 105.8245 111.7826 112.0082 109.6657 120.1892 119.8237 119.987 120.1723 119.8235 120.0042 119.9107 120.063 120.0261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 35 35 35 6 6 8 8 4 4 4 8 8 8 4 4 6 6 3 3 10 10 3 3 5 5 4 4 11 11 4 4 7 7 3 3 21 21 22 22 5 5 12 12 5 5 8 8 6 6 16 16 6 6 15 15 4 4 24 24 5 5 25 25 1 1 1 7 7 7 10 10 26 26 9 9 28 28 9 9 29 29 15 15 32 32 16 16 33 33 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 4 4 4 4 6 6 6 6 6 6 8 8 8 8 5 5 5 5 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 9 9 8 8 8 8 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 30 31 5 10 5 10 9 21 22 9 21 22 7 23 7 23 7 11 7 11 13 24 13 24 8 12 8 12 14 25 14 25 15 16 15 16 15 16 3 23 3 23 1 17 1 17 18 28 18 28 19 29 19 29 14 26 14 26 13 27 13 27 2 30 31 2 30 31 11 27 11 27 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 -1.8525 119.8597 -123.6488 -176.4972 4.3088 -1.6382 179.1679 99.7784 -21.7335 -136.8026 -74.2792 164.2089 49.1397 1.7177 -178.5961 176.6223 -3.6915 0.9523 -179.0583 -179.7617 0.2277 178.9841 -0.9956 -0.109 179.9113 0.0651 -179.9868 -179.9222 0.0259 -0.1955 179.7999 179.7905 -0.2141 125.3749 -55.6018 -113.3593 65.664 3.2821 -177.6946 -1.0905 179.2502 178.964 -0.6953 0.3668 -179.4792 -179.6963 0.4577 178.8238 -1.0728 -0.2019 179.9015 -179.0346 1.5971 -0.0137 -179.382 -0.0342 179.9604 179.9454 -0.06 0.0577 -179.9559 -179.9376 0.0488 1.125 -117.2249 119.2422 -179.0185 62.6316 -60.9013 0.0609 -179.9257 -179.9338 0.0797 0.236 -179.8864 -179.8665 0.0111 0.1963 -179.7245 179.5657 -0.3551 -0.0541 179.8441 -179.9316 -0.0334 -0.1628 179.939 179.7579 -0.1403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10031 LenP2D= 32518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.23D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00230 0.00551 0.00845 0.00987 0.01480 0.01557 0.01647 0.01684 0.01742 0.01822 0.01959 0.01977 0.02030 0.02072 0.02090 0.02096 0.02111 0.02113 0.02126 0.02129 0.02141 0.02164 0.02180 0.02270 0.02969 0.03637 0.04103 0.05209 0.06406 0.07023 0.07695 0.10245 0.11721 0.14008 0.14285 0.14892 0.15097 0.15526 0.15688 0.15950 0.15989 0.16002 0.16023 0.16031 0.16092 0.17601 0.19914 0.21293 0.21542 0.21831 0.22001 0.22180 0.22737 0.23373 0.23604 0.24047 0.24630 0.25063 0.25139 0.25352 0.26760 0.31183 0.31759 0.32523 0.32853 0.32878 0.33517 0.34442 0.34751 0.34797 0.34869 0.34884 0.34901 0.34918 0.35038 0.35463 0.35802 0.35825 0.36049 0.36521 0.36969 0.40813 0.41543 0.41746 0.42073 0.42258 0.43161 0.43243 0.44386 0.44570 0.45713 0.46199 0.46337 0.46882 0.47119 0.49737 0.50872 0.76523 RFO step: Lambda=-1.03442075D-08. 1 2 0.00041469 0.00000015 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.41660 2.73326 1.89620 2.67619 2.79608 2.61839 2.71236 2.66744 2.75776 2.67798 2.88070 2.08862 2.09244 2.66267 2.74886 2.05707 2.67456 2.68111 2.66558 2.06934 2.66376 2.06538 2.91866 2.69297 2.07028 2.07009 2.67311 2.07335 2.66632 2.07256 2.09745 2.09760 2.66976 2.07006 2.67543 2.07013 2.07013 1.84153 2.18652 1.90137 2.19311 1.87707 2.27006 2.13606 1.86706 2.08566 2.33046 1.97942 1.86311 1.90996 1.91784 1.91868 1.87109 1.85990 2.21835 2.20493 1.91932 2.10121 2.26253 2.09733 2.10537 2.08005 2.04453 2.13631 2.10233 2.06647 2.08925 2.12747 2.14690 2.04386 2.09243 2.11644 2.08212 2.08462 2.11718 2.08752 2.07848 2.10337 2.08934 2.09047 2.10118 2.08795 2.09405 1.92804 1.91824 1.91786 1.90595 1.90631 1.88688 2.09486 2.09219 2.09613 2.09732 2.09153 2.09433 2.08958 2.09710 2.09651 0.00105 2.10536 -2.10346 3.08382 -0.05855 0.01011 -3.13225 2.48675 0.37220 -1.64722 -0.73389 -2.84844 1.41532 -0.00952 -3.13582 -3.08290 0.07399 -0.00688 3.13314 3.13542 -0.00776 -3.13318 0.01426 0.00754 -3.12821 0.00126 3.13920 -3.13844 -0.00050 0.00307 -3.13998 -3.14061 -0.00048 2.23203 -0.94162 -1.96765 1.14189 0.08763 -3.08602 0.00503 3.12949 -3.13295 -0.00849 0.00670 -3.13556 -3.13924 0.00169 3.10423 -0.03746 -0.00577 3.13572 -3.10712 0.04022 0.00273 -3.13312 -0.00295 -3.14158 3.13292 -0.00571 0.00134 3.14003 -3.13876 -0.00007 0.00079 -2.11084 2.11219 -3.14018 1.03137 -1.02878 -0.00142 -3.14013 3.13721 -0.00150 0.00425 3.14139 -3.13725 -0.00011 0.00185 -3.14129 3.13767 -0.00547 0.00038 3.13904 -3.13675 0.00191 -0.00341 3.14111 3.13973 0.00107 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 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 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0.00004 0.00005 0.00027 0.00027 0.00008 0.00010 -0.00001 0.00001 -0.00014 -0.00010 -0.00003 0.00002 -0.00006 0.00003 -0.00008 0.00001 0.00000 0.00002 0.00003 0.00005 0.00036 0.00033 0.00030 0.00027 0.00040 0.00037 0.00001 0.00000 -0.00008 -0.00009 -0.00023 -0.00023 -0.00012 -0.00012 -0.00009 -0.00011 -0.00006 -0.00008 0.00008 0.00008 0.00005 0.00005 0.00003 0.00005 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00004 -0.00017 -0.00021 -0.00017 -0.00017 -0.00021 -0.00017 -0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00006 0.00005 -0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 2.41667 2.73327 1.89623 2.67617 2.79598 2.61836 2.71234 2.66741 2.75777 2.67797 2.88070 2.08862 2.09243 2.66268 2.74883 2.05707 2.67457 2.68107 2.66559 2.06934 2.66377 2.06538 2.91866 2.69297 2.07028 2.07009 2.67308 2.07334 2.66633 2.07257 2.09744 2.09761 2.66976 2.07006 2.67542 2.07013 2.07013 1.84158 2.18654 1.90140 2.19304 1.87705 2.27005 2.13609 1.86708 2.08565 2.33046 1.97932 1.86311 1.90997 1.91785 1.91871 1.87115 1.85988 2.21839 2.20491 1.91932 2.10120 2.26255 2.09729 2.10538 2.08008 2.04452 2.13633 2.10232 2.06646 2.08926 2.12746 2.14689 2.04380 2.09249 2.11643 2.08212 2.08463 2.11719 2.08750 2.07849 2.10333 2.08933 2.09052 2.10119 2.08791 2.09408 1.92804 1.91824 1.91791 1.90601 1.90621 1.88688 2.09487 2.09223 2.09608 2.09728 2.09153 2.09437 2.08960 2.09705 2.09652 0.00169 2.10607 -2.10273 3.08351 -0.05875 0.01004 -3.13222 2.48638 0.37187 -1.64763 -0.73453 -2.84904 1.41465 -0.00948 -3.13577 -3.08264 0.07426 -0.00680 3.13324 3.13540 -0.00775 -3.13332 0.01416 0.00751 -3.12819 0.00120 3.13923 -3.13852 -0.00049 0.00307 -3.13996 -3.14057 -0.00043 2.23239 -0.94128 -1.96735 1.14216 0.08802 -3.08565 0.00504 3.12949 -3.13302 -0.00857 0.00647 -3.13578 -3.13936 0.00157 3.10414 -0.03757 -0.00584 3.13564 -3.10704 0.04030 0.00278 -3.13306 -0.00292 -3.14153 3.13290 -0.00571 0.00133 3.14000 -3.13878 -0.00011 0.00062 -2.11105 2.11202 -3.14035 1.03116 -1.02895 -0.00144 -3.14012 3.13717 -0.00151 0.00429 3.14142 -3.13719 -0.00006 0.00182 -3.14129 3.13764 -0.00546 0.00036 3.13901 -3.13675 0.00189 -0.00340 3.14114 3.13971 0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001592 0.000415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.280491e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 12 17 35 4 6 8 5 10 7 11 9 21 22 8 12 23 15 16 13 24 14 25 17 14 26 27 18 28 19 29 30 31 20 32 20 33 34 1.2788 1.4464 1.0034 1.4162 1.4796 1.3856 1.4353 1.4115 1.4593 1.4171 1.5244 1.1052 1.1073 1.409 1.4546 1.0886 1.4153 1.4188 1.4106 1.095 1.4096 1.093 1.5445 1.4251 1.0955 1.0954 1.4145 1.0972 1.411 1.0967 1.1099 1.11 1.4128 1.0954 1.4158 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 4 4 6 3 3 5 4 4 7 3 3 3 9 9 21 5 5 8 3 3 7 6 6 15 4 4 13 5 5 14 1 1 7 10 10 14 11 11 13 9 9 18 9 9 19 2 2 2 12 12 30 15 15 20 16 16 20 18 18 19 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 35 6 8 8 5 10 10 7 11 11 9 21 22 21 22 22 8 12 12 7 23 23 15 16 16 13 24 24 14 25 25 7 17 17 14 26 26 13 27 27 18 28 28 19 29 29 12 30 31 30 31 31 20 32 32 20 33 33 19 34 34 105.5121 125.2781 108.9406 125.6557 107.5481 130.0646 122.3873 106.9745 119.4997 133.5258 113.4125 106.7484 109.4326 109.8839 109.9321 107.2055 106.5644 127.102 126.3332 109.9692 120.3903 129.6335 120.1683 120.6288 119.1779 117.1431 122.4013 120.4547 118.3998 119.7053 121.8949 123.0082 117.1044 119.8874 121.263 119.2969 119.4399 121.3057 119.6059 119.0882 120.5144 119.7106 119.7749 120.3885 119.6307 119.98 110.4686 109.9069 109.8852 109.203 109.2237 108.1105 120.0264 119.8738 120.0993 120.1679 119.8358 119.9962 119.724 120.1548 120.1209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 35 35 35 6 6 8 8 4 4 4 8 8 8 4 4 6 6 3 3 10 10 3 3 5 5 4 4 11 11 4 4 7 7 3 3 21 21 22 22 5 5 12 12 5 5 8 8 6 6 16 16 6 6 15 15 4 4 24 24 5 5 25 25 1 1 1 7 7 7 10 10 26 26 9 9 28 28 9 9 29 29 15 15 32 32 16 16 33 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 17 17 17 4 4 4 4 6 6 6 6 6 6 8 8 8 8 5 5 5 5 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 9 9 8 8 8 8 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 30 31 5 10 5 10 9 21 22 9 21 22 7 23 7 23 7 11 7 11 13 24 13 24 8 12 8 12 14 25 14 25 15 16 15 16 15 16 3 23 3 23 1 17 1 17 18 28 18 28 19 29 19 29 14 26 14 26 13 27 13 27 2 30 31 2 30 31 11 27 11 27 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 0.0602 120.6283 -120.5196 176.6896 -3.3546 0.5795 -179.4647 142.4806 21.3257 -94.379 -42.0489 -163.2037 81.0916 -0.5456 -179.6691 -176.6373 4.2392 -0.394 179.5154 179.6461 -0.4445 -179.5179 0.8169 0.4321 -179.233 0.0719 179.8628 -179.8193 -0.0285 0.1759 -179.9077 -179.9436 -0.0272 127.886 -53.9506 -112.7382 65.4253 5.0206 -176.816 0.2884 179.3067 -179.5046 -0.4863 0.3836 -179.6543 -179.8652 0.0969 177.8592 -2.1464 -0.3308 179.6637 -178.0251 2.3042 0.1564 -179.5144 -0.1692 -179.9993 179.5028 -0.3273 0.0766 179.9103 -179.8378 -0.0041 0.0454 -120.9425 121.0197 -179.9189 59.0932 -58.9446 -0.0813 -179.9159 179.7486 -0.086 0.2433 179.9883 -179.7512 -0.0062 0.1058 -179.9828 179.7754 -0.3132 0.0219 179.8539 -179.7226 0.1094 -0.1954 179.9725 179.8933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:20,18,19,14,13,15,16,11,10,6,8,17,9,5,7,4,12,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:35O1ONC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3s7;s6;s4;s5;s1s7;s10;s11s13;s9;s9;s2s12;s15;s16;s18s19;s6;s6;s8;s10;s11;s13;s14;s15;s16;s17;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.626442 0.000000 4.632907 5.784921 0.000000 4.338274 6.089068 1.417493 0.000000 2.968956 5.001832 2.291584 1.432798 0.000000 6.067394 6.957609 1.474576 2.574361 3.723521 0.000000 2.367648 3.771165 2.278118 2.318049 1.444973 3.699969 0.000000 3.671683 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6.399318 4.788025 5.697684 7.615314 3.451509 2.170871 5.451584 2.179141 1.095446 8.874558 7.719848 6.992679 10.047258 9.038631 10.122708 6.161102 6.821085 6.780794 4.351449 2.528379 2.496092 0.000000 7.906806 7.969438 3.908834 5.204924 6.145505 2.749825 5.659289 4.274246 2.178563 5.872123 7.501023 6.682100 7.261710 7.966757 1.097168 3.439492 6.586211 2.178566 3.919752 3.441245 3.444445 2.355536 3.780430 5.544942 8.290251 7.944520 9.053019 0.000000 6.225718 6.913894 2.874308 3.634407 4.358896 2.761392 4.179796 3.294660 2.180470 4.288314 5.487052 5.239855 5.409438 5.918754 3.437995 1.096750 5.604737 3.922072 2.177197 3.443519 2.884782 3.827481 3.403880 4.297112 6.230928 6.141837 6.916715 4.345699 0.000000 3.135705 2.101707 4.361302 4.989059 4.275663 5.363001 2.875983 3.021690 5.210285 6.377875 5.254379 2.178317 7.039745 6.565344 5.816376 5.053907 1.109923 6.244937 5.535978 6.117860 6.237466 5.810115 2.678718 7.083161 5.186664 8.125263 7.398923 6.272173 4.956649 0.000000 3.136435 2.101494 4.363842 4.990718 4.278208 5.341395 2.875322 3.018861 5.478032 6.378699 5.259636 2.178643 7.042852 6.570585 5.887316 5.776593 1.110000 6.535424 6.430553 6.788537 6.314820 5.453196 2.678691 7.080481 5.192910 8.127737 7.404958 6.027422 5.830204 1.797213 0.000000 9.298055 8.832135 5.760767 7.130243 7.942810 4.725458 7.231001 5.844218 3.446927 7.883187 9.339683 8.025936 9.272963 9.917045 2.178194 3.920749 7.574967 1.095427 3.440595 2.179020 5.326471 4.711044 5.072837 7.566139 10.044930 9.976529 11.010200 2.505020 5.017486 6.962468 7.111735 0.000000 7.915445 7.890331 5.113291 6.077051 6.654923 4.730389 6.139914 5.168601 3.446070 6.784216 7.812435 6.869138 7.904782 8.359002 3.918057 2.174587 6.736516 3.439463 1.095468 2.180652 4.981219 5.592840 4.796336 6.703922 8.423464 8.608506 9.330981 5.015215 2.504019 5.802752 6.943125 4.347092 0.000000 9.307333 8.800911 6.220900 7.473819 8.151886 5.459492 7.430535 6.201026 3.935607 8.247742 9.472942 8.110073 9.538917 10.083797 3.442528 3.442515 7.645566 2.179646 2.181989 1.095464 5.909113 5.927568 5.491076 8.027972 10.106510 10.254849 11.132241 4.346795 4.347964 6.760004 7.522698 2.512426 2.513185 0.000000 1.991432 1.003424 5.956397 6.035551 4.808327 7.255375 3.759095 4.706645 7.521152 7.291084 5.151217 2.305382 7.489001 6.553490 8.223857 7.479880 1.968544 8.838909 8.145501 8.804368 8.028739 7.578914 4.805174 8.230486 4.552111 8.548146 7.077131 8.508744 7.181384 2.726041 2.725274 9.537383 8.372131 9.481466 0.000000 0.4197091 0.2267611 0.1586822 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9952 LenP2D= 32173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.77D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.540648553251 -860.497464578506 0.043183974745 -860.749217436549 -0.251752858043 -860.777783834035 -0.028566397486 -860.870785345673 -0.093001511637 -860.874250066840 -0.003464721168 -860.874564736428 -0.000314669587 -860.874692932676 -0.000128196248 -860.874700224705 -0.000007292029 -860.874648618167 0.000051606537 -860.874648497788 0.000000120379 -860.874649102856 -0.000000605068 -860.874649277300 -0.000000174444 -860.874649306859 -0.000000029559 -860.874649310138 -0.000000003279 -860.874649310297 -0.000000000159 -860.874649310351 -0.000000000054 -860.874649310 17 8.573634023709e+02 -4.846719548953e+03 1.707478036500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.51936561e+00 -5.18205514e-01 -8.18658475e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.062785291 -0.036770043 0.033138754 0.020294725 0.008466821 0.008203093 0.001344281 -0.002424009 -0.000813460 0.003947736 0.008139053 -0.000998437 -0.007058482 -0.000452723 -0.003188936 0.000866889 -0.004152833 -0.011411435 0.003995255 -0.004217753 0.003078974 -0.001759673 -0.007920667 -0.002206917 0.003626741 0.000091898 -0.009914267 -0.009869171 0.014716353 -0.006453158 0.012561381 0.013140285 0.004478746 -0.061134132 0.037347486 -0.032277497 0.007284781 -0.014936065 0.005110034 -0.002606160 -0.016270951 0.000582182 0.000010550 0.002235292 -0.003379812 0.003221288 -0.006577970 0.002932716 0.002299327 0.013434183 -0.000359943 -0.006483607 0.009430118 -0.001408324 -0.000392531 -0.006122327 0.008831261 -0.007615029 0.004246988 0.006617052 0.006529528 0.005263554 0.003444683 -0.000302575 -0.003117140 0.006368708 -0.003924806 0.005587138 -0.002397752 -0.006373802 -0.003122716 -0.002766050 -0.000060877 -0.001174123 0.000150134 -0.002039505 -0.003744410 -0.000530505 0.002430029 -0.003032943 0.001503577 0.001563181 0.002138965 -0.005203558 0.001928690 -0.002657314 0.000584497 -0.007302724 -0.004468370 -0.003096755 -0.007477472 -0.004386102 -0.002552038 -0.002362027 0.003626586 -0.000523258 -0.000663908 -0.001952465 0.003395886 -0.002977675 0.001535779 0.002896872 -0.004285516 -0.001899574 -0.001835069 0.062785291 0.012392404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -860.885499309168 -860.886027010836 -0.000527701668 -860.886027555696 -0.000000544860 -860.886026784476 0.000000771220 -860.885984146400 0.000042638077 -860.885983619557 0.000000526843 -860.885984522638 -0.000000903082 -860.885984629248 -0.000000106609 -860.885984715706 -0.000000086458 -860.885984717138 -0.000000001433 -860.885984717302 -0.000000000164 -860.885984717282 0.000000000020 -860.885984717 12 8.565931656756e+02 -4.809416729373e+03 1.689214795458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13254 0.85918 0.97113 0.88482 1.06454 1.28783 1.01105 0.25152 0.44196 0.37856 1.13234 0.85949 0.94614 0.90116 0.98507 1.14198 1.31535 0.23894 0.42222 0.51356 1.15920 0.83099 0.82581 0.71802 0.98817 0.98289 1.10924 0.11564 0.09034 0.37270 1.17432 0.81387 0.75926 0.32407 0.87427 0.87632 0.84697 -0.03626 -0.07104 0.17592 1.17431 0.81379 0.75052 0.46131 0.90299 0.90743 0.81140 -0.07125 -0.08748 0.18140 1.17426 0.81413 0.72864 0.71687 0.77118 0.95848 0.92885 0.07282 0.17999 0.19628 1.17423 0.81387 0.74064 0.46193 0.89299 0.89811 0.85738 -0.11881 -0.12853 0.21977 1.17435 0.81398 0.75499 0.56940 0.89535 0.89688 0.79937 0.05844 0.15887 0.21339 1.17438 0.81401 0.75400 0.39174 0.83291 0.84453 0.91104 0.07526 -0.00543 -0.24998 1.17432 0.81412 0.74676 0.53063 0.92574 0.90067 0.80893 0.16751 0.04013 0.24797 1.17438 0.81402 0.75293 0.57064 0.93608 0.90852 0.76759 0.19143 0.04712 0.22162 1.17459 0.81373 0.78609 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.283118 -0.456254 -0.193012 0.262287 0.155581 -0.541511 0.188401 -0.335025 0.457528 -0.356778 -0.384334 0.043428 -0.227836 -0.240308 -0.437905 -0.344326 -0.355796 -0.216846 -0.232424 -0.235125 0.232556 0.248718 0.286995 0.232019 0.288462 0.225723 0.228139 0.237135 0.252253 0.217681 0.215586 0.233427 0.234642 0.235791 0.364248 0.00000 -2.81750751e+00 -7.37060178e-01 -7.89832534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1614 -1.8734 -2.0076 7.6698 -126.8852 -117.1506 -113.0302 -17.0465 -2.8000 -2.4999 -7.8632 1.8714 5.9918 -17.0465 -2.8000 -2.4999 -79.8306 -89.0296 19.1996 -60.5519 -19.8624 -4.7131 -34.2514 8.4468 -23.3143 -20.9243 -5405.1452 -3103.8003 -617.3095 134.1393 -128.5126 168.3463 -333.6396 -74.3110 -327.7573 -1386.5712 -935.2748 -655.9084 -137.4153 -70.5553 141.8819 0 -860.8859847 7.992E-9 7.797E-6 -5.8460908,1.3913219,4.4547689,-12.6736846,-2.0817583,-1.858623 C01 [X(C17H15N1O2)] -2.8175075 -0.7370602 -0.7898325 @ 0.000021071 -0.000005520 0.000016813 -0.000002435 0.000007092 0.000019824 -0.000007235 0.000002699 0.000002760 0.000001697 -0.000009204 0.000011287 -0.000007474 -0.000002981 -0.000008527 0.000005853 -0.000004996 -0.000013866 0.000005969 0.000000623 0.000010610 -0.000003269 -0.000001473 -0.000000782 0.000009893 -0.000005161 0.000014082 -0.000007140 0.000014878 0.000004456 0.000000790 0.000006849 0.000000766 -0.000032636 0.000005950 -0.000020651 0.000007762 -0.000004116 0.000000800 -0.000004818 -0.000003533 0.000000949 -0.000006410 0.000010808 -0.000008823 -0.000002874 0.000007684 -0.000015740 -0.000012565 0.000004382 0.000013046 0.000007945 -0.000009188 -0.000009595 -0.000006557 0.000001330 0.000002306 0.000005771 -0.000005948 -0.000001067 0.000004755 0.000001077 0.000004353 0.000004540 0.000004761 0.000000573 -0.000005174 0.000000875 0.000000849 -0.000000009 -0.000001773 -0.000002016 -0.000001142 -0.000002618 0.000004094 -0.000000132 0.000000586 -0.000000427 0.000000836 0.000000653 0.000003439 0.000006944 -0.000001579 -0.000001142 0.000002475 -0.000002966 -0.000001206 -0.000000051 0.000003157 -0.000003239 0.000002280 -0.000009554 -0.000004056 -0.000000848 0.000001175 -0.000001254 -0.000000565 -0.000000953 -0.000005632 -0.000003049 0.000002653 -0.000006848 0.000015804 -0.000005668 -0.000006139 250.18739999999985 AuxInfo=1/0/N:20,18,19,14,13,15,16,11,10,6,8,17,9,5,7,4,12,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:35O1ONC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3s7;s6;s4;s5;s1s7;s10;s11s13;s9;s9;s2s12;s15;s16;s18s19;s6;s6;s8;s10;s11;s13;s14;s15;s16;s17;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000217365 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,18,19,14,13,15,16,11,10,6,8,17,9,5,7,4,12,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:35O1ONC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3s7;s6;s4;s5;s1s7;s10;s11s13;s9;s9;s2s12;s15;s16;s18s19;s6;s6;s8;s10;s11;s13;s14;s15;s16;s17;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30552.inp" -scrdir="/scratch/" chk=000217365-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 000217365 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000067 0.000022 0.091889 0.029259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.249834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1402.7228051842 230 540 230 70 70 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 35 35 35 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 0 250.18739999999985 AuxInfo=1/0/N:20,18,19,14,13,15,16,11,10,6,8,17,9,5,7,4,12,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:35O1ONC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3s7;s6;s4;s5;s1s7;s10;s11s13;s9;s9;s2s12;s15;s16;s18s19;s6;s6;s8;s10;s11;s13;s14;s15;s16;s17;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.641824 0.000000 4.682515 5.826370 0.000000 4.397727 6.140469 1.416178 0.000000 3.032997 5.066575 2.300311 1.435321 0.000000 6.122035 7.003437 1.479623 2.572009 3.733806 0.000000 2.403756 3.813917 2.288828 2.326558 1.459345 3.718470 0.000000 3.713461 4.486065 1.385595 2.280193 2.299453 2.549370 1.409025 0.000000 6.695615 7.107296 2.511086 3.779922 4.736609 1.524402 4.377000 3.042203 0.000000 5.518276 7.477493 2.563463 1.411547 2.494604 3.182534 3.680680 3.662478 4.504501 0.000000 3.172389 5.650171 3.637241 2.464055 1.417123 4.995807 2.643181 3.701846 6.071153 2.889531 0.000000 1.278812 2.457606 3.694734 3.743080 2.608976 5.062809 1.454633 2.555391 5.524338 5.040218 3.315432 0.000000 5.560885 7.852457 3.777793 2.408086 2.824228 4.576102 4.252654 4.639435 5.871653 1.410566 2.470888 5.404150 0.000000 4.567826 7.058553 4.189435 2.794354 2.428042 5.315058 3.852947 4.654265 6.529923 2.471212 1.409599 4.700261 1.425061 0.000000 7.633439 7.679708 3.654316 4.993590 5.907095 2.548608 5.383183 3.978110 1.415318 5.717373 7.280466 6.397325 7.109431 7.781752 0.000000 6.703415 7.083077 3.069397 4.140632 4.935548 2.557443 4.562060 3.416398 1.418782 4.863467 6.190152 5.592830 6.112507 6.677209 2.444174 0.000000 2.412586 1.446379 4.428565 4.884546 3.987899 5.563825 2.596229 3.065861 5.680119 6.267100 4.845412 1.544487 6.812060 6.213352 6.288671 5.730761 0.000000 8.473422 8.195944 4.844933 6.193236 7.014506 3.852247 6.358378 4.980293 2.457065 6.951198 8.396653 7.217878 8.326778 8.959084 1.414550 2.825333 6.889368 0.000000 7.640316 7.634143 4.415472 5.523629 6.212936 3.854402 5.674189 4.538557 2.455412 6.263495 7.465621 6.509566 7.489236 8.013447 2.822593 1.410957 6.378466 2.446187 0.000000 8.478708 8.176308 5.154927 6.417049 7.148010 4.364075 6.486142 5.216987 2.840143 7.185371 8.480127 7.270100 8.494272 9.063247 2.448860 2.450094 6.932415 1.412774 1.415779 0.000000 6.716158 7.864017 2.086473 2.649665 4.017037 1.105247 4.350653 3.385158 2.165975 2.751039 5.091546 5.769406 4.147599 5.123602 3.221944 2.897618 6.443692 4.439389 4.206888 4.836624 0.000000 6.510181 7.296417 2.122610 3.117432 4.220937 1.107269 4.163508 3.007733 2.168109 3.649499 5.453387 5.446676 5.003920 5.756258 2.621375 3.464223 5.873405 4.033986 4.623287 4.853016 1.780905 0.000000 4.249814 4.360138 2.151945 3.306364 3.369284 2.812224 2.264295 1.088552 2.817400 4.642422 4.753891 2.983932 5.697349 5.741926 3.451396 3.225766 2.922120 4.287114 4.102158 4.567214 3.815601 3.154944 0.000000 6.528052 8.338080 2.914238 2.201844 3.495996 2.994385 4.525487 4.216020 4.303908 1.095047 3.984468 5.943716 2.180514 3.463012 5.433896 4.757337 7.055123 6.670842 6.128872 6.968160 2.246869 3.397332 5.065648 0.000000 2.578616 5.204542 4.476655 3.455227 2.176651 5.903323 2.965742 4.252784 6.883498 3.982437 1.092952 3.133648 3.470263 2.193065 8.057161 6.937365 4.663186 9.115915 8.137404 9.153961 6.096732 6.342177 5.219493 5.077394 0.000000 6.599502 8.936536 4.707443 3.406188 3.919573 5.303821 5.346413 5.674628 6.608353 2.168476 3.453566 6.492946 1.095545 2.183055 7.822356 6.850245 7.907465 9.042432 8.212056 9.216187 4.700839 5.685517 6.712550 2.501717 4.366116 0.000000 5.094103 7.691401 5.283929 3.889567 3.424204 6.399318 4.788026 5.697684 7.615314 3.451508 2.170872 5.451584 2.179140 1.095446 8.874558 7.719848 6.992679 10.047259 9.038631 10.122708 6.161102 6.821084 6.780794 4.351449 2.528380 2.496092 0.000000 7.906806 7.969438 3.908834 5.204924 6.145506 2.749825 5.659289 4.274246 2.178564 5.872123 7.501023 6.682100 7.261710 7.966757 1.097168 3.439493 6.586211 2.178567 3.919752 3.441245 3.444445 2.355536 3.780430 5.544942 8.290250 7.944521 9.053019 0.000000 6.225718 6.913894 2.874308 3.634406 4.358895 2.761392 4.179795 3.294659 2.180469 4.288314 5.487052 5.239855 5.409438 5.918754 3.437994 1.096749 5.604737 3.922072 2.177197 3.443519 2.884782 3.827480 3.403881 4.297112 6.230928 6.141837 6.916715 4.345699 0.000000 3.135704 2.101708 4.361302 4.989059 4.275663 5.363001 2.875982 3.021690 5.210285 6.377874 5.254379 2.178317 7.039745 6.565343 5.816376 5.053907 1.109923 6.244937 5.535978 6.117859 6.237465 5.810115 2.678719 7.083160 5.186663 8.125263 7.398923 6.272173 4.956648 0.000000 3.136435 2.101494 4.363842 4.990719 4.278209 5.341396 2.875322 3.018862 5.478033 6.378699 5.259637 2.178643 7.042852 6.570585 5.887317 5.776594 1.110000 6.535425 6.430553 6.788537 6.314821 5.453197 2.678691 7.080481 5.192910 8.127737 7.404959 6.027423 5.830205 1.797213 0.000000 9.298055 8.832136 5.760767 7.130243 7.942810 4.725458 7.231001 5.844218 3.446927 7.883187 9.339683 8.025936 9.272963 9.917045 2.178194 3.920749 7.574967 1.095426 3.440595 2.179019 5.326471 4.711045 5.072837 7.566139 10.044930 9.976529 11.010200 2.505020 5.017485 6.962468 7.111735 0.000000 7.915444 7.890332 5.113291 6.077050 6.654923 4.730389 6.139914 5.168601 3.446070 6.784216 7.812435 6.869137 7.904782 8.359001 3.918056 2.174588 6.736516 3.439463 1.095468 2.180653 4.981218 5.592840 4.796336 6.703922 8.423464 8.608506 9.330981 5.015215 2.504019 5.802752 6.943125 4.347092 0.000000 9.307333 8.800912 6.220900 7.473820 8.151886 5.459493 7.430535 6.201026 3.935607 8.247742 9.472943 8.110073 9.538918 10.083797 3.442528 3.442516 7.645566 2.179646 2.181989 1.095465 5.909113 5.927568 5.491077 8.027972 10.106510 10.254849 11.132241 4.346795 4.347965 6.760004 7.522699 2.512425 2.513185 0.000000 1.991433 1.003423 5.956397 6.035552 4.808327 7.255376 3.759095 4.706645 7.521152 7.291083 5.151217 2.305382 7.489001 6.553490 8.223856 7.479879 1.968544 8.838909 8.145501 8.804368 8.028739 7.578914 4.805174 8.230486 4.552111 8.548146 7.077132 8.508744 7.181384 2.726041 2.725274 9.537383 8.372131 9.481466 0.000000 C17H15NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,18,19,14,13,15,16,11,10,6,8,17,9,5,7,4,12,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:35O1ONC3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3s7;s6;s4;s5;s1s7;s10;s11s13;s9;s9;s2s12;s15;s16;s18s19;s6;s6;s8;s10;s11;s13;s14;s15;s16;s17;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4197092 0.2267611 0.1586822 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= 11325 NPrTT= 58435 LenC2= 9952 LenP2D= 32173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.77D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.567831820744 -860.476106822394 0.091724998349 -860.760607920683 -0.284501098289 -860.778157219483 -0.017549298800 -860.879429541211 -0.101272321728 -860.885211417500 -0.005781876289 -860.885648122894 -0.000436705394 -860.885904221380 -0.000256098486 -860.885919377525 -0.000015156145 -860.885949767262 -0.000030389737 -860.885949254574 0.000000512689 -860.885950144246 -0.000000889672 -860.885950188969 -0.000000044723 -860.885950244082 -0.000000055113 -860.885950250664 -0.000000006582 -860.885950250818 -0.000000000154 -860.885950250861 -0.000000000043 -860.885950250884 -0.000000000024 -860.885950251 18 8.565934364132e+02 -4.809417466135e+03 1.689215274287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036398. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 5.69D+02 1.00D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.41D+02 2.81D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.24D-01 6.90D-02. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.53D-04 1.07D-03. 82 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 5.57D-08 2.17D-05. 10 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 5.80D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.66D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 9.42D-15 Solved reduced A of dimension 515 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.031 -23.736 218.378 19.526 1.592 128.594 481.744 -31.053 411.098 67.206 9.325 251.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2882.900S Wed Dec 6 17:00:39 2017 -18.75562 -18.73822 -14.07597 -9.98718 -9.97172 -9.95901 -9.95245 -9.94321 -9.94120 -9.92878 -9.92712 -9.92660 -9.92628 -9.92612 -9.91975 -9.91969 -9.91890 -9.91322 -9.90696 -9.90622 -0.95339 -0.93025 -0.90415 -0.80408 -0.78071 -0.75441 -0.71646 -0.69566 -0.68203 -0.67697 -0.66099 -0.62772 -0.57999 -0.57135 -0.56547 -0.54716 -0.53104 -0.50284 -0.48512 -0.47017 -0.45920 -0.44722 -0.43645 -0.43279 -0.42213 -0.41472 -0.40564 -0.40337 -0.39935 -0.39382 -0.39301 -0.38087 -0.36953 -0.36770 -0.34666 -0.34148 -0.32699 -0.32384 -0.32184 -0.32016 -0.31053 -0.30413 -0.26862 -0.25675 -0.24786 -0.24458 -0.21699 -0.21317 -0.20770 -0.19597 -0.08819 -0.06365 -0.05864 -0.04853 -0.02483 0.03860 0.05998 0.06552 0.07012 0.07608 0.08859 0.09184 0.10170 0.11097 0.11185 0.11567 0.12245 0.12831 0.12975 0.13246 0.14081 0.14820 0.15247 0.15860 0.16397 0.17064 0.18754 0.19208 0.19649 0.20403 0.20962 0.21595 0.22166 0.22884 0.24148 0.24611 0.25324 0.26043 0.26449 0.27326 0.27755 0.28076 0.28469 0.29125 0.29398 0.29773 0.31141 0.31788 0.32066 0.33236 0.33519 0.34184 0.34876 0.35009 0.35513 0.35989 0.36138 0.36408 0.37291 0.38001 0.38522 0.38754 0.38866 0.39658 0.40120 0.40471 0.41621 0.41903 0.42382 0.43252 0.43936 0.44794 0.46754 0.47051 0.48085 0.48698 0.49792 0.50478 0.52219 0.52658 0.54136 0.56132 0.57005 0.57958 0.58694 0.59551 0.60474 0.60854 0.63225 0.64066 0.64949 0.66208 0.67307 0.69479 0.70315 0.71309 0.71964 0.73339 0.77425 0.79487 0.80729 0.83466 0.83888 0.86785 0.87408 0.88728 0.90006 0.90956 0.92432 0.93455 0.94824 0.95790 0.97657 0.98409 1.00113 1.00665 1.01649 1.03472 1.03886 1.06728 1.08030 1.09155 1.10321 1.12050 1.14372 1.16853 1.20130 1.21419 1.23772 1.24628 1.26213 1.28712 1.31844 1.32789 1.34768 1.45207 1.47051 1.52586 1.67216 1.69310 22.26168 22.31671 22.48384 22.50818 22.53386 22.56168 22.57244 22.58758 22.59902 22.60951 22.63472 22.65907 22.67632 22.68068 22.74580 22.75501 22.79275 31.50921 41.52231 41.54425 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.283105 -0.456251 -0.193017 0.262508 0.155510 -0.541585 0.188608 -0.335141 0.457674 -0.356932 -0.384320 0.043322 -0.227880 -0.240290 -0.437945 -0.344326 -0.355761 -0.216861 -0.232400 -0.235144 0.232550 0.248703 0.286993 0.232042 0.288457 0.225748 0.228138 0.237122 0.252238 0.217676 0.215562 0.233423 0.234625 0.235794 0.364264 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.283105 -0.091988 -0.193017 0.262508 0.155510 -0.060332 0.188608 -0.048148 0.457674 -0.124890 -0.095863 0.043322 -0.002132 -0.012152 -0.200822 -0.092088 0.077476 0.016562 0.002225 0.000650 0.00000 -2.39241300e+00 -1.80785004e+00 -3.37038030e-01 2.47031442e+02 -2.37357211e+01 2.18377918e+02 1.95262966e+01 1.59192447e+00 1.28594211e+02 -6.8921 -4.0096 0.0003 0.0004 0.0008 4.4823 10.6881 22.8364 40.8102 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1192 22.7651 40.8001 57.0746 75.3527 103.3092 130.6175 142.0515 169.9765 223.2126 230.6032 268.6483 302.9702 313.0085 340.2709 402.4009 409.0180 427.7321 461.0517 471.9669 524.5596 546.4154 570.6084 576.9875 579.6386 617.5662 627.9685 643.7356 703.7270 725.4968 755.3839 757.3732 766.4369 769.1696 796.9585 818.4540 839.9320 857.0406 864.7188 898.6807 917.2794 948.5623 974.5768 981.3090 990.9753 991.6374 999.4780 1002.1550 1014.0762 1019.8719 1027.3161 1056.8900 1088.4686 1113.4615 1154.1200 1170.4772 1175.4639 1182.2472 1188.9122 1194.1852 1214.1666 1219.6102 1249.7008 1261.9693 1299.1262 1331.3682 1335.9094 1373.6713 1383.0086 1390.9497 1396.6375 1412.1119 1442.7124 1454.5055 1460.1457 1473.3966 1481.9134 1488.2545 1520.3243 1575.7207 1586.2014 1596.6647 1615.7399 1624.7024 2954.0419 2989.0690 2993.8122 3046.1788 3120.2670 3125.5756 3130.0749 3138.5875 3142.8791 3151.2777 3160.7132 3167.8985 3182.5506 3223.1501 3362.4252 4.4867 3.8661 5.5344 4.8598 3.3759 5.6263 4.7915 4.0820 4.9421 4.3651 4.1897 6.5781 2.9842 4.5169 4.4326 2.8048 7.2810 2.9232 3.3662 1.3396 5.7897 2.0988 4.4432 4.2149 5.9454 6.2616 5.2016 3.2430 2.1334 2.8716 2.2022 1.3182 4.7769 4.5576 4.3670 3.3531 1.4518 1.2492 1.4167 6.6755 1.3804 1.3671 1.8618 1.3987 5.8576 1.3234 2.0536 1.3352 2.2205 4.9061 2.3794 4.0964 1.6115 2.0243 1.6452 1.2047 1.0552 1.0754 1.1513 1.3767 1.8879 1.9700 1.3858 1.7293 1.7983 2.5095 1.4124 1.9284 5.0681 2.4661 2.2348 3.9420 2.1810 2.6439 1.1421 1.5639 2.5488 1.9660 4.3201 6.4464 7.2679 6.0964 6.0588 7.5334 1.0565 1.0617 1.1040 1.1000 1.0882 1.0872 1.0857 1.0909 1.0911 1.0959 1.0973 1.1015 1.0969 1.0978 1.0637 0.0003 0.0012 0.0054 0.0093 0.0113 0.0354 0.0482 0.0485 0.0841 0.1281 0.1313 0.2797 0.1614 0.2607 0.3024 0.2676 0.7177 0.3151 0.4216 0.1758 0.9386 0.3692 0.8524 0.8267 1.1769 1.4070 1.2085 0.7918 0.6225 0.8905 0.7404 0.4455 1.6533 1.5886 1.6342 1.3234 0.6035 0.5406 0.6241 3.1764 0.6843 0.7248 1.0419 0.7936 3.3892 0.7667 1.2087 0.7901 1.3454 3.0066 1.4795 2.6960 1.1249 1.4787 1.2912 0.9724 0.8590 0.8856 0.9588 1.1567 1.6398 1.7264 1.2752 1.6226 1.7882 2.6208 1.4851 2.1440 5.7114 2.8112 2.5684 4.6313 2.6747 3.2956 1.4347 2.0003 3.2978 2.5656 5.8832 9.4304 10.7740 9.1570 9.3192 11.7162 5.4319 5.5886 5.8299 6.0136 6.2421 6.2577 6.2670 6.3313 6.3499 6.4118 6.4584 6.5130 6.5456 6.7194 7.0853 0.4640 0.0268 1.0523 1.1440 5.8158 1.4682 2.6551 4.1768 0.1298 2.5276 2.9426 7.4090 2.3365 0.7981 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