Gaussian 09 GINC-KIMIK2031 CBGUSER 000068936 EM64L-G09RevD.01 3-Jun-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 202.1445999999999 0 1 AuxInfo=1/0/N:7,8,16,14,15,12,13,10,9,11,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:31OO1NCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s4;s4;s5;s9;s10;s11;s11;s12;s13;s14s15;s5;s3;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15702.inp" -scrdir="/scratch/" chk=000068936.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068936 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 5 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 4 5 6 4 6 18 7 8 6 9 17 19 20 21 22 23 24 10 25 11 26 12 13 14 27 15 28 16 29 16 30 31 1.4357 1.4343 1.2208 1.4308 1.3808 1.0153 1.5264 1.5226 1.5081 1.4853 1.0955 1.0963 1.0957 1.0951 1.0957 1.0964 1.0952 1.342 1.0865 1.4725 1.0879 1.3859 1.386 1.395 1.0854 1.3949 1.0867 1.3949 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 1 1 1 3 3 7 1 1 1 6 6 9 2 2 3 4 4 4 19 19 20 4 4 4 22 22 23 5 5 10 9 9 11 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 18 18 3 7 8 7 8 8 6 9 17 9 17 17 3 5 5 19 20 21 20 21 21 22 23 24 23 24 24 10 25 25 11 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 108.4904 111.5374 124.5558 123.8375 105.0965 108.8049 108.4219 111.2669 111.5521 111.4276 104.8158 109.7271 108.5834 110.9029 109.0031 113.4285 127.3328 126.4916 106.1704 111.2066 110.8578 111.4283 106.5733 107.9042 108.6889 110.9822 110.8394 111.5561 106.6022 108.6967 107.9825 123.4053 115.4263 121.1391 125.2441 119.0253 115.7292 119.3576 119.3497 121.2928 119.3515 123.1982 117.4353 119.3514 121.5228 119.1257 120.0045 120.0348 119.96 120.0038 120.0086 119.9876 119.9959 119.9974 120.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 18 18 18 4 4 18 18 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 1 1 9 9 17 17 1 1 6 6 17 17 5 5 25 25 9 9 26 26 10 10 13 13 10 10 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 7 8 6 9 17 1 7 8 1 7 8 2 5 2 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 3 2 3 2 3 10 25 10 25 10 25 11 26 11 26 12 13 12 13 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 -19.6176 99.6389 -139.016 19.0774 138.2153 -97.2996 12.4705 -105.1272 129.758 -170.4635 71.9388 -53.1761 178.4057 -0.8026 1.3148 -177.8935 -58.0495 60.3265 -178.4819 57.277 175.6529 -63.1555 -177.5386 -59.1626 62.029 -60.6065 57.65 178.018 -175.865 -57.6085 62.7595 59.1096 177.3661 -62.2659 169.6049 -11.1781 51.2607 -129.5223 -74.3079 104.9091 121.3585 -56.6911 -123.3169 58.6335 -0.2666 -178.3162 -179.5658 -0.01 -1.6239 177.932 -20.0075 160.0082 160.4236 -19.5607 -179.9902 -1.4357 -0.0062 178.5484 -179.9966 -0.0909 0.0194 179.9251 -0.0124 179.6716 -178.6496 1.0343 -0.014 179.9922 -179.922 0.0842 0.0175 179.9298 -179.6667 0.2457 -0.0042 -179.9166 179.9895 0.0772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7053 LenP2D= 23261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.71D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00367 0.00424 0.00858 0.01027 0.01348 0.01563 0.01801 0.01908 0.02120 0.02156 0.02157 0.02159 0.02166 0.02186 0.02196 0.02225 0.02291 0.02656 0.02862 0.04322 0.05616 0.05622 0.05732 0.05821 0.05865 0.06099 0.07478 0.08935 0.09393 0.13999 0.15387 0.15848 0.15949 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16011 0.16047 0.16267 0.16452 0.19111 0.21781 0.21954 0.22001 0.22006 0.22376 0.23684 0.24705 0.25113 0.28126 0.29723 0.30107 0.31240 0.34089 0.34108 0.34160 0.34168 0.34182 0.34217 0.34242 0.34424 0.35102 0.35181 0.35250 0.35262 0.35267 0.35329 0.35676 0.36443 0.37208 0.40290 0.42338 0.43151 0.45158 0.46463 0.46505 0.46945 0.47894 0.50505 0.57491 0.92992 RFO step: Lambda=-1.16107590D-07. 1 2 3 0.00127374 0.00000138 0.00000000 0.00000096 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.82419 2.82155 2.37541 2.79653 2.61541 1.92810 2.91499 2.89917 2.94216 2.83518 2.09714 2.08542 2.08454 2.08981 2.08454 2.08281 2.08897 2.57450 2.07357 2.78829 2.08071 2.69254 2.69016 2.66204 2.07023 2.66641 2.07362 2.67720 2.07096 2.67123 2.07058 2.07042 1.91292 2.00639 2.14353 2.12992 1.78579 1.90923 1.87715 1.94847 1.96452 1.96773 1.82187 1.91262 1.91663 1.99021 1.89199 1.92723 2.21998 2.21493 1.84824 1.92532 1.91541 1.93723 1.89549 1.89520 1.89436 1.90885 1.92201 1.93818 1.89540 1.89126 1.90739 2.14494 2.01160 2.12663 2.22197 2.05123 2.00998 2.14978 2.07196 2.06145 2.10790 2.09291 2.08236 2.11490 2.07885 2.08944 2.10201 2.08984 2.09133 2.09495 2.09249 2.09575 2.08515 2.09826 2.09977 -0.29616 1.77188 -2.36866 0.26956 2.40780 -1.75555 0.22100 -1.81906 2.23073 -3.00686 1.23627 -0.99713 3.07259 -0.05995 0.01652 -3.11603 -1.01468 1.07313 -3.11614 0.94910 3.03691 -1.15236 -3.10241 -1.01460 1.07932 -1.02172 1.05985 -3.10814 -2.97551 -0.89393 1.22126 1.08446 -3.11715 -1.00196 3.02181 -0.12879 0.93519 -2.21541 -1.21915 1.91342 2.16153 -0.98692 -2.08705 1.04769 0.04808 -3.10036 3.12063 -0.02063 -0.01367 3.12826 -0.04371 3.09633 3.09756 -0.04559 3.13462 -0.01284 -0.00543 3.13029 -3.13559 0.00541 0.00452 -3.13766 0.00264 3.14032 -3.13312 0.00456 -0.00080 -3.14143 3.14139 0.00075 0.00121 3.13952 -3.13647 0.00185 -0.00212 -3.14043 3.13851 0.00020 -0.00004 -0.00004 0.00009 0.00008 -0.00009 0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00024 0.00010 0.00024 -0.00012 0.00004 0.00014 0.00012 0.00037 0.00008 0.00005 -0.00007 -0.00002 0.00000 -0.00002 -0.00007 0.00003 0.00004 0.00001 -0.00017 0.00000 0.00014 0.00014 -0.00011 0.00006 -0.00008 0.00005 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00026 0.00007 0.00007 -0.00014 -0.00001 0.00016 0.00010 -0.00011 -0.00015 0.00004 0.00001 0.00004 0.00020 0.00006 -0.00005 -0.00024 -0.00015 0.00023 -0.00009 -0.00011 -0.00013 -0.00029 0.00030 0.00016 0.00009 -0.00003 -0.00013 -0.00028 0.00030 0.00001 0.00015 -0.00022 0.00025 -0.00004 -0.00015 0.00009 0.00005 0.00009 0.00006 -0.00015 0.00007 -0.00038 0.00030 0.00006 -0.00017 0.00011 0.00001 -0.00006 0.00005 0.00001 -0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00068 0.00062 0.00082 -0.00068 -0.00059 -0.00073 -0.00044 -0.00057 -0.00040 -0.00041 -0.00054 -0.00037 -0.00021 0.00001 -0.00025 -0.00003 -0.00020 0.00002 -0.00014 -0.00019 0.00003 -0.00013 -0.00046 -0.00023 -0.00040 -0.00142 -0.00115 -0.00123 -0.00138 -0.00111 -0.00120 -0.00114 -0.00086 -0.00095 0.00065 0.00044 0.00056 0.00035 0.00087 0.00065 -0.00070 -0.00092 -0.00062 -0.00085 -0.00083 -0.00105 -0.00019 0.00005 0.00004 0.00029 0.00135 0.00135 0.00111 0.00111 -0.00007 -0.00011 -0.00007 -0.00011 0.00004 0.00005 0.00004 0.00005 0.00005 0.00005 0.00009 0.00009 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00011 -0.00011 0.00001 0.00007 -0.00006 -0.00002 -0.00009 -0.00001 -0.00007 -0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00007 -0.00002 0.00001 -0.00004 -0.00002 -0.00005 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00017 -0.00001 -0.00004 0.00006 0.00004 -0.00008 0.00010 0.00000 -0.00011 0.00006 0.00001 0.00012 -0.00009 -0.00002 -0.00006 0.00003 0.00010 -0.00017 0.00008 -0.00001 0.00001 0.00004 -0.00004 0.00003 -0.00005 0.00018 -0.00009 0.00001 -0.00002 -0.00003 -0.00004 -0.00002 0.00009 -0.00007 0.00015 -0.00016 0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00004 -0.00006 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00085 0.00083 0.00092 -0.00074 -0.00069 -0.00063 -0.00069 -0.00061 -0.00060 -0.00047 -0.00040 -0.00038 0.00020 0.00023 -0.00001 0.00003 -0.00085 -0.00089 -0.00091 -0.00085 -0.00089 -0.00092 -0.00096 -0.00100 -0.00102 -0.00093 -0.00091 -0.00101 -0.00098 -0.00095 -0.00105 -0.00093 -0.00090 -0.00101 0.00036 0.00033 0.00021 0.00018 0.00023 0.00020 -0.00082 -0.00072 -0.00074 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0.00000 -0.00002 0.00001 0.00000 0.00153 0.00145 0.00173 -0.00142 -0.00128 -0.00136 -0.00113 -0.00118 -0.00100 -0.00088 -0.00094 -0.00076 -0.00001 0.00024 -0.00025 -0.00001 -0.00105 -0.00087 -0.00106 -0.00104 -0.00086 -0.00104 -0.00141 -0.00123 -0.00142 -0.00235 -0.00206 -0.00224 -0.00236 -0.00206 -0.00225 -0.00207 -0.00177 -0.00196 0.00101 0.00076 0.00077 0.00053 0.00110 0.00086 -0.00152 -0.00164 -0.00136 -0.00148 -0.00164 -0.00176 -0.00009 0.00020 0.00004 0.00033 0.00132 0.00135 0.00103 0.00107 -0.00011 -0.00006 -0.00014 -0.00010 0.00012 0.00005 0.00016 0.00009 0.00009 0.00010 0.00005 0.00005 -0.00012 -0.00003 -0.00005 0.00004 -0.00005 0.00002 -0.00005 0.00001 0.00006 0.00000 -0.00003 -0.00009 2.82386 2.82120 2.37552 2.79684 2.61523 1.92813 2.91504 2.89928 2.94245 2.83521 2.09716 2.08534 2.08452 2.08981 2.08453 2.08274 2.08899 2.57460 2.07354 2.78819 2.08068 2.69269 2.69026 2.66192 2.07024 2.66632 2.07365 2.67717 2.07097 2.67122 2.07058 2.07042 1.91335 2.00646 2.14355 2.12985 1.78581 1.90931 1.87734 1.94836 1.96426 1.96783 1.82189 1.91279 1.91675 1.99024 1.89188 1.92702 2.21993 2.21499 1.84823 1.92520 1.91528 1.93698 1.89576 1.89540 1.89440 1.90900 1.92179 1.93791 1.89568 1.89124 1.90749 2.14470 2.01194 2.12653 2.22196 2.05117 2.01005 2.14992 2.07198 2.06128 2.10798 2.09258 2.08261 2.11497 2.07866 2.08956 2.10202 2.08981 2.09135 2.09497 2.09246 2.09575 2.08513 2.09828 2.09977 -0.29463 1.77333 -2.36692 0.26814 2.40652 -1.75691 0.21987 -1.82024 2.22973 -3.00774 1.23533 -0.99788 3.07259 -0.05971 0.01626 -3.11603 -1.01573 1.07226 -3.11720 0.94806 3.03606 -1.15340 -3.10382 -1.01583 1.07790 -1.02408 1.05780 -3.11039 -2.97786 -0.89599 1.21901 1.08239 -3.11892 -1.00392 3.02282 -0.12803 0.93596 -2.21489 -1.21805 1.91428 2.16001 -0.98856 -2.08841 1.04621 0.04645 -3.10212 3.12054 -0.02043 -0.01363 3.12859 -0.04239 3.09768 3.09859 -0.04452 3.13451 -0.01291 -0.00557 3.13020 -3.13547 0.00546 0.00468 -3.13758 0.00273 3.14041 -3.13307 0.00461 -0.00092 -3.14147 3.14134 0.00079 0.00116 3.13954 -3.13652 0.00186 -0.00206 -3.14043 3.13849 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.007016 0.001274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.631590e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 5 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 4 5 6 4 6 18 7 8 6 9 17 19 20 21 22 23 24 10 25 11 26 12 13 14 27 15 28 16 29 16 30 31 1.4945 1.4931 1.257 1.4799 1.384 1.0203 1.5425 1.5342 1.5569 1.5003 1.1098 1.1036 1.1031 1.1059 1.1031 1.1022 1.1054 1.3624 1.0973 1.4755 1.1011 1.4248 1.4236 1.4087 1.0955 1.411 1.0973 1.4167 1.0959 1.4136 1.0957 1.0956 -DE/DX = 0.0|-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 = 0.0001|-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 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 4 4 4 6 1 1 1 3 3 7 1 1 1 6 6 9 2 2 3 4 4 4 19 19 20 4 4 4 22 22 23 5 5 10 9 9 11 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 18 18 3 7 8 7 8 8 6 9 17 9 17 17 3 5 5 19 20 21 20 21 21 22 23 24 23 24 24 10 25 25 11 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 109.6023 114.9578 122.8151 122.0355 102.318 109.3908 107.5527 111.6391 112.5589 112.7428 104.3853 109.5851 109.8149 114.0306 108.4031 110.4223 127.1955 126.906 105.8962 110.3126 109.7447 110.9952 108.6039 108.587 108.5391 109.3693 110.1228 111.0493 108.5984 108.3614 109.2852 122.896 115.256 121.8469 127.3093 117.5271 115.1636 123.1733 118.7143 118.1123 120.7736 119.9152 119.3105 121.1749 119.1091 119.716 120.4363 119.7391 119.8242 120.0318 119.8906 120.0776 119.4704 120.2216 120.3077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 6 6 6 18 18 18 4 4 18 18 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 1 1 9 9 17 17 1 1 6 6 17 17 5 5 25 25 9 9 26 26 10 10 13 13 10 10 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 7 8 6 9 17 1 7 8 1 7 8 2 5 2 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 3 2 3 2 3 10 25 10 25 10 25 11 26 11 26 12 13 12 13 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 -16.9688 101.5212 -135.7141 15.4446 137.9566 -100.5856 12.6621 -104.2245 127.8113 -172.2803 70.833 -57.1312 176.0466 -3.435 0.9464 -178.5352 -58.137 61.486 -178.5417 54.3794 174.0023 -66.0254 -177.755 -58.132 61.8403 -58.5403 60.725 -178.0835 -170.4839 -51.2186 69.9729 62.135 -178.5997 -57.4082 173.1372 -7.3793 53.5825 -126.9339 -69.8524 109.6312 123.8465 -56.5462 -119.5792 60.0281 2.7551 -177.6376 178.799 -1.1819 -0.783 179.2362 -2.5042 177.4067 177.477 -2.6121 179.6005 -0.7359 -0.3109 179.3527 -179.6563 0.3098 0.2591 -179.7748 0.1513 179.927 -179.5143 0.2614 -0.0459 -179.9908 179.9882 0.0432 0.0691 179.8813 -179.7064 0.1058 -0.1213 -179.9333 179.8236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:7,8,16,14,15,12,13,10,9,11,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:31OO1NCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s4;s4;s5;s9;s10;s11;s11;s12;s13;s14s15;s5;s3;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.511161 0.000000 2.275647 2.332703 0.000000 1.435695 3.507144 1.430841 0.000000 1.434348 2.440236 2.311040 2.329112 0.000000 2.331980 1.220817 1.380783 2.324746 1.508134 0.000000 2.409170 4.382055 2.441668 1.526444 3.205235 3.291465 0.000000 2.400222 4.592068 2.442573 1.522585 3.539654 3.495254 2.519213 0.000000 2.387843 2.970599 3.448937 3.516357 1.485327 2.465586 4.589928 4.373124 0.000000 3.462255 3.815121 4.666313 4.703775 2.490370 3.550188 5.580774 5.632443 1.341981 0.000000 4.719996 4.912773 5.922198 5.980527 3.875905 4.806551 6.966384 6.718484 2.499943 1.472482 0.000000 5.192200 5.077458 6.128315 6.316012 4.431926 5.081227 7.510646 6.831711 2.955637 2.467773 1.385906 0.000000 5.739197 6.096953 7.120634 7.076271 4.938222 5.993192 7.908120 7.863020 3.702981 2.467755 1.386002 2.416026 0.000000 6.527233 6.383715 7.486686 7.662361 5.821866 6.454536 8.875615 8.079430 4.341220 3.746904 2.400411 1.394975 2.789760 0.000000 6.970136 7.221101 8.318452 8.300107 6.215914 7.194452 9.214312 8.968252 4.880772 3.746884 2.400469 2.789791 1.394948 2.415922 0.000000 7.308638 7.343999 8.477650 8.556348 6.587255 7.391340 9.644834 9.063928 5.137051 4.244309 2.771827 2.416126 2.416091 1.394864 1.394860 0.000000 2.063721 2.863359 2.932251 2.881588 1.095485 2.133188 3.254214 4.268175 2.167997 2.662230 4.134644 4.957477 4.969062 6.320833 6.329906 6.906423 0.000000 3.251804 2.689602 1.015309 2.173978 3.293843 2.121015 2.922459 2.805316 4.363399 5.581704 6.792965 6.895147 8.026271 8.224315 9.193276 9.280406 3.859876 0.000000 2.667127 4.130440 2.704160 2.177743 3.026196 3.171465 1.096297 3.477741 4.486576 5.299697 6.750091 7.439145 7.599824 8.820074 8.955959 9.498822 2.726928 3.245884 0.000000 2.679369 5.305473 3.388366 2.172937 3.735660 4.155005 1.095718 2.772048 4.991712 5.890266 7.225749 7.837518 8.062531 9.160651 9.353783 9.846314 3.726730 3.930113 1.757199 0.000000 3.371187 4.809947 2.751368 2.179600 4.096309 3.843374 1.095095 2.803001 5.493579 6.545773 7.929358 8.394994 8.921822 9.764519 10.220916 10.599095 4.182114 2.845362 1.771795 1.780114 0.000000 2.672934 5.484982 3.389684 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13234 0.85932 0.94286 0.92422 1.00182 1.14784 1.29207 0.19412 0.35540 0.40102 1.13245 0.85923 0.97325 0.82997 1.24222 1.09400 1.07065 0.40435 0.22255 0.36954 1.15910 0.83112 0.82554 0.69756 1.01329 0.97314 1.15905 0.20718 0.10637 0.43145 1.17444 0.81398 0.76153 0.37449 0.79017 0.78483 0.93811 0.00271 -0.00661 0.02919 1.17429 0.81389 0.74608 0.60726 0.89594 0.79425 0.93330 0.08446 0.06005 0.16289 1.17448 0.81403 0.79188 0.20143 0.84195 0.91631 0.76402 0.10417 0.10813 0.15557 1.17422 0.81426 0.72945 0.66782 0.90467 0.93221 0.89575 0.16787 0.22537 0.17273 1.17420 0.81422 0.72829 0.67986 0.92783 0.93303 0.87457 0.20081 0.22650 0.14208 1.17435 0.81394 0.75541 0.46623 0.90534 0.78055 0.93608 -0.01926 0.22182 0.09828 1.17440 0.81393 0.75938 0.52749 0.92781 0.75440 0.93643 0.04154 0.25738 0.15259 1.17432 0.81390 0.76235 0.36109 0.92028 0.81170 0.90369 -0.12723 0.08436 -0.19749 1.17432 0.81399 0.75276 0.53650 0.93691 0.80824 0.89813 0.13353 0.21003 0.13022 1.17433 0.81402 0.75282 0.53255 0.92633 0.80370 0.91135 0.06954 0.22273 0.20910 1.17438 0.81407 0.75540 0.51462 0.92266 0.79335 0.90846 -0.01650 0.21263 0.17640 1.17438 0.81411 0.75575 0.51221 0.93312 0.79452 0.89774 0.08219 0.21076 0.06645 1.17438 0.81413 0.75666 0.50908 0.94010 0.79307 0.89215 0.14212 0.18047 0.04172 0.51944 0.22931 0.48813 0.18759 0.51373 0.25331 0.51154 0.25124 0.51300 0.28159 0.51087 0.25182 0.51088 0.24886 0.51287 0.28707 0.51973 0.23088 0.52096 0.25274 0.52117 0.23911 0.52019 0.23818 0.52098 0.24757 0.52090 0.24738 0.52041 0.24581 -2.2396 1.8434 -0.6826 2.9799 -67.6636 -107.7341 -86.7192 -0.3313 2.8603 6.4036 19.7087 -20.3618 0.6531 -0.3313 2.8603 6.4036 -23.0606 14.8969 7.0162 10.0842 -0.0571 -18.3383 14.8063 -2.5865 -6.1361 7.5574 -5302.6736 -672.1771 -528.1124 154.0221 34.0253 -11.6970 5.8448 -17.6215 9.1264 -1143.2584 -1055.2618 -190.9236 69.1196 22.3194 9.0374 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 0 202.1445999999999 AuxInfo=1/0/N:7,8,16,14,15,12,13,10,9,11,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:31OO1NCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s4;s4;s5;s9;s10;s11;s11;s12;s13;s14s15;s5;s3;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.631191 0.000000 2.316712 2.366228 0.000000 1.494495 3.625869 1.479861 0.000000 1.493098 2.520821 2.349445 2.441331 0.000000 2.410066 1.257011 1.384016 2.415352 1.556922 0.000000 2.478659 4.488893 2.500603 1.542548 3.346782 3.383121 0.000000 2.443391 4.708759 2.507122 1.534176 3.620218 3.577257 2.561823 0.000000 2.445830 3.129693 3.511198 3.629454 1.500314 2.564645 4.729634 4.439710 0.000000 3.548457 3.937952 4.732714 4.841045 2.515398 3.632883 5.750309 5.732263 1.362368 0.000000 4.829814 5.068051 6.019211 6.142978 3.918519 4.918264 7.149545 6.849091 2.543612 1.475502 0.000000 5.315759 5.530521 6.379599 6.533100 4.582043 5.399004 7.740557 6.961590 3.083216 2.551067 1.424832 0.000000 5.953239 6.105408 7.209992 7.311657 4.999350 6.044974 8.161799 8.119642 3.787793 2.494392 1.423573 2.442996 0.000000 6.692235 6.828709 7.766414 7.918947 5.986247 6.779967 9.133559 8.270659 4.488779 3.834005 2.463424 1.408692 2.816745 0.000000 7.213160 7.305566 8.465532 8.576458 6.315538 7.308594 9.496930 9.270446 5.003645 3.801645 2.469227 2.825805 1.411006 2.444516 0.000000 7.536453 7.625744 8.714758 8.848404 6.737852 7.631012 9.936280 9.342710 5.292027 4.330060 2.855384 2.452236 2.446532 1.416712 1.413553 0.000000 2.141092 2.911502 3.008291 3.038473 1.109757 2.178648 3.468384 4.400679 2.155099 2.630049 4.104897 5.050990 4.924009 6.410203 6.314623 6.956729 0.000000 3.298278 2.688648 1.020308 2.206253 3.333174 2.110601 2.958425 2.880176 4.430753 5.647591 6.892834 7.179408 8.095423 8.540556 9.327362 9.530322 3.934896 0.000000 2.717220 4.199602 2.722603 2.186130 3.151780 3.228900 1.103556 3.513325 4.621653 5.465066 6.922278 7.686382 7.806846 9.081772 9.187587 9.762983 2.938635 3.238149 0.000000 2.735445 5.421403 3.444840 2.178518 3.872997 4.249214 1.103090 2.796484 5.121278 6.063363 7.409952 8.006510 8.371476 9.362854 9.680577 10.130978 3.941097 3.971730 1.792024 0.000000 3.448527 4.912054 2.824300 2.196547 4.242846 3.937227 1.105880 2.845962 5.638412 6.718957 8.116894 8.649008 9.164705 10.047192 10.498036 10.901105 4.407287 2.895442 1.794101 1.793183 0.000000 2.662989 5.582337 3.441752 2.166345 4.073697 4.381851 2.820414 1.103090 4.798128 5.989986 7.056240 7.184469 8.269022 8.449081 9.392623 9.477901 4.754748 3.919005 3.809472 2.604760 3.226563 0.000000 2.692216 4.569440 2.706056 2.175306 3.643799 3.553371 3.512418 1.102174 4.130746 5.462086 6.419052 6.330006 7.766137 7.584177 8.822306 8.748111 4.606786 3.071818 4.342701 3.809798 3.840424 1.790842 0.000000 3.421512 5.168111 2.865490 2.189507 4.489021 4.148896 2.809912 1.105436 5.411532 6.724061 7.866579 7.959140 9.146477 9.266214 10.307807 10.366947 5.213101 2.857408 3.830562 3.127507 2.645574 1.790821 1.800436 0.000000 2.742337 3.439649 3.619378 3.754499 2.204491 2.893083 5.084216 4.205968 1.097285 2.153522 2.845978 2.843409 4.242577 4.212937 5.264138 5.257886 3.110999 4.445114 5.188781 5.468493 5.907833 4.597381 3.643882 5.169040 0.000000 3.803899 4.125824 4.988148 5.070252 2.701087 3.856361 5.711175 6.163742 2.110673 1.101063 2.184271 3.493797 2.640165 4.647521 4.049812 4.876819 2.339608 5.908594 5.234856 6.007677 6.700792 6.392484 6.070556 7.122078 3.105782 0.000000 4.846874 5.112588 5.755829 5.931118 4.253881 4.914569 7.259294 6.196054 2.804933 2.793201 2.187973 1.095517 3.441324 2.166919 3.921221 3.439181 4.938791 6.498610 7.333743 7.560769 8.100023 6.473159 5.463279 7.154264 2.198760 3.870457 0.000000 6.009599 6.159287 7.283665 7.360365 5.007925 6.097436 8.024231 8.323809 4.048845 2.687293 2.179563 3.437825 1.097311 3.914055 2.174862 3.439008 4.689574 8.183283 7.541673 8.219227 9.039363 8.457412 8.106805 9.333982 4.733264 2.360754 4.350649 0.000000 7.259070 7.383508 8.234762 8.400674 6.657319 7.340884 9.706909 8.580929 5.165117 4.719650 3.453046 2.171872 3.912646 1.095907 3.437900 2.180003 7.205020 8.947967 9.752822 9.938574 10.573486 8.765423 7.790899 9.538321 4.682186 5.618585 2.488625 5.009954 0.000000 8.093402 8.151426 9.376220 9.474880 7.173780 8.189533 10.303546 10.233776 5.943518 4.669299 3.457949 3.921495 2.175413 3.439925 1.095701 2.179716 7.048914 10.246132 9.922641 10.460922 11.320826 10.328452 9.835801 11.275511 6.292643 4.720919 5.016914 2.500983 4.346604 0.000000 8.600152 8.656012 9.772407 9.908229 7.826263 8.695550 11.014597 10.348325 6.371155 5.425624 3.951000 3.444294 3.441048 2.184037 2.182112 1.095619 8.051752 10.571518 10.854956 11.192642 11.977889 10.464496 9.715401 11.369787 6.281852 5.950943 4.341077 4.345574 2.513231 2.515588 0.000000 1.3521568 0.1982042 0.1938330 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 6994 LenP2D= 22960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.98D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.293774762747 -708.293236906088 0.000537856659 -708.512365818452 -0.219128912364 -708.472695103632 0.039670714820 -708.616103145055 -0.143408041423 -708.634700611663 -0.018597466608 -708.635341569729 -0.000640958066 -708.635444333749 -0.000102764021 -708.635457240110 -0.000012906361 -708.635460080808 -0.000002840698 -708.635395055263 0.000065025544 -708.635395491830 -0.000000436567 -708.635395335579 0.000000156251 -708.635395537996 -0.000000202417 -708.635395541401 -0.000000003405 -708.635395541736 -0.000000000335 -708.635395541872 -0.000000000136 -708.635395541876 -0.000000000004 -708.635395542 18 7.063068657707e+02 -3.714486195984e+03 1.268323975369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.81120698e-01 7.25238783e-01 -2.68560218e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009029613 0.025781018 -0.010228131 0.016791845 -0.051684493 0.007618050 0.008063279 -0.019938735 0.000822411 -0.035618746 0.024065034 -0.011398625 0.016663123 -0.000741015 0.005984321 -0.022928588 0.013621118 -0.004736920 -0.005786689 0.005005181 0.007844227 0.001473444 0.004424108 -0.008188387 -0.004290328 0.002964044 0.001041254 0.012259045 0.001822952 0.005750345 -0.040352187 -0.001453026 0.011515081 0.011759423 -0.009250755 -0.023045881 0.015425383 0.006178295 0.011516053 -0.000212564 -0.004221553 -0.010319638 0.008498723 0.005662799 0.007424804 0.014129572 0.000809427 -0.004127922 0.006244989 -0.002051605 0.010215314 -0.001150380 -0.001524169 -0.001057944 0.002595042 -0.004088034 0.004339330 -0.000505869 0.005104707 -0.002367581 -0.006463999 -0.001803049 -0.001347208 -0.001489209 0.004902784 0.002189236 0.004219015 -0.003489577 -0.001737260 -0.006668782 -0.001289012 -0.000329379 -0.000936749 -0.000563963 -0.007055214 -0.002116388 0.002384974 0.008048092 -0.007475654 -0.001957284 0.000620311 -0.004155487 0.001760154 0.005325961 0.001568455 -0.002866721 -0.005775988 0.005023841 0.002637208 0.003508303 0.006406828 -0.000200813 -0.002047017 0.051684493 0.011337767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.652972730835 -708.653051218580 -0.000078487745 -708.653049419003 0.000001799577 -708.653094486104 -0.000045067101 -708.653094424963 0.000000061141 -708.653094874657 -0.000000449694 -708.653094950356 -0.000000075700 -708.653094998432 -0.000000048076 -708.653094998800 -0.000000000368 -708.653094998904 -0.000000000104 -708.653094998891 0.000000000013 -708.653094999 11 7.051099095469e+02 -3.668028827390e+03 1.245882287514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.774763 -18.741783 -14.035613 -10.011157 -10.008785 -9.966693 -9.918937 -9.912373 -9.908684 -9.908213 -9.907943 -9.907626 -9.906997 -9.906674 -9.901119 -9.901044 -0.974103 -0.939758 -0.842585 -0.780703 -0.742504 -0.716615 -0.678039 -0.674994 -0.642467 -0.625819 -0.574085 -0.556116 -0.550164 -0.536388 -0.505184 -0.474664 -0.461078 -0.435517 -0.425571 -0.421419 -0.405559 -0.400800 -0.381855 -0.378061 -0.372580 -0.368752 -0.363443 -0.351852 -0.342970 -0.339618 -0.333393 -0.329375 -0.326276 -0.306777 -0.303144 -0.297457 -0.268998 -0.231464 -0.227709 -0.220798 -0.211018 -0.196399 -0.072214 -0.038118 -0.027676 0.007875 0.049122 0.063306 0.075197 0.092389 0.099372 0.105804 0.108665 0.112001 0.113800 0.127796 0.129092 0.132834 0.137908 0.140409 0.156048 0.163746 0.166146 0.172049 0.177777 0.183501 0.198237 0.200251 0.207289 0.215954 0.220652 0.232995 0.243451 0.249541 0.260789 0.271792 0.272985 0.278992 0.282026 0.303069 0.308308 0.310932 0.312185 0.322137 0.334241 0.340859 0.350057 0.358572 0.360585 0.368250 0.371015 0.373940 0.379685 0.389505 0.399496 0.400586 0.405231 0.410875 0.417506 0.423186 0.430647 0.446555 0.457874 0.462241 0.482073 0.492817 0.500373 0.514480 0.544512 0.559385 0.577721 0.586367 0.597635 0.617532 0.640330 0.658040 0.667543 0.685651 0.697984 0.719836 0.743576 0.768290 0.785218 0.809982 0.823915 0.833127 0.848135 0.889425 0.904970 0.908557 0.913753 0.941250 0.953483 0.962162 0.969266 0.984043 1.007923 1.035580 1.057828 1.067498 1.078750 1.090985 1.108843 1.122485 1.123400 1.148473 1.187614 1.204331 1.245498 1.257413 1.297322 1.314727 1.374772 1.427481 1.454667 1.497149 1.693946 1.773058 22.291959 22.423202 22.474484 22.493922 22.552597 22.556112 22.600927 22.621397 22.624276 22.658849 22.689407 22.752252 22.778957 31.478751 41.550825 41.560315 29.117138 29.117513 22.044393 15.962677 15.957231 15.957410 15.955174 15.954346 15.954445 15.955767 15.955667 15.955988 15.954993 15.954772 15.955081 15.955807 2.194026 2.621462 2.275900 1.493221 1.592983 1.561128 1.623430 1.626446 1.363340 1.713782 1.577231 1.574340 1.486416 1.580360 1.291630 1.263046 1.284477 1.230397 1.392573 1.285903 1.260482 1.392002 1.307174 1.517459 1.216573 1.504054 1.130413 1.610168 1.411214 1.588609 0.952721 1.220908 1.400279 1.696015 2.028420 1.376111 1.108620 2.154463 1.133754 2.122409 1.990263 1.692350 1.450937 1.374567 2.150486 1.648138 1.520068 1.944330 1.436167 1.206046 1.236830 1.284475 1.608371 1.421663 1.207145 1.210696 1.430921 1.174435 1.470619 1.205315 1.294493 1.144492 1.290230 1.062288 1.632951 1.185634 1.423091 1.478968 1.516971 1.622447 1.174558 1.439207 1.284943 1.407096 1.503695 1.300376 1.463677 1.427728 1.465064 1.433230 1.458415 1.670220 1.538063 1.378328 2.005569 1.760435 1.693297 1.924996 2.110889 1.710161 1.626503 1.664683 2.059459 1.839623 1.958420 2.112092 1.641693 2.028435 2.179917 1.931527 2.133588 2.300292 1.760619 2.038580 1.689104 1.706754 1.952624 2.687109 2.464858 1.984629 2.005853 2.288284 2.419616 2.713596 2.918726 1.978738 2.072134 1.912362 2.518111 2.428107 2.665619 2.518155 2.484368 2.691578 2.764702 2.903357 2.566313 2.924771 2.941869 2.938341 2.936008 2.959172 2.907853 2.996151 2.921539 2.899757 2.802057 2.956573 2.838064 2.811094 2.696056 2.700368 2.684435 2.688414 2.786249 2.606040 2.679355 2.823795 2.846467 2.660998 2.721168 2.846147 2.994591 3.831123 2.936057 2.897129 5.127409 5.288303 57.409943 57.408661 57.410312 57.402220 57.406041 57.405212 57.380735 57.395962 57.394837 57.391979 57.396615 57.397669 57.380165 80.074842 105.844236 105.843925 7.051099095469D+02 PT1743.400S Sat Jun 3 16:24:42 2017 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.250998 -0.198216 -0.403792 0.337150 -0.272407 0.128041 -0.684350 -0.701409 -0.132737 -0.345346 0.493048 -0.394636 -0.416477 -0.255490 -0.241230 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0.229302 0.320333 0.234662 0.235332 0.203865 0.237991 0.239498 0.199828 0.240096 0.216389 0.224550 0.228149 0.225512 0.226909 0.229472 0.00000 -8.99091766e-01 7.75331102e-01 -3.89670375e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2853 1.9707 -0.9904 3.1760 -64.6804 -109.6063 -86.7130 -1.6690 3.5289 6.7521 22.3195 -22.6064 0.2869 -1.6690 3.5289 6.7521 -29.3467 12.6597 0.1783 2.4645 -3.0018 -16.3848 21.8742 0.9289 -11.3147 1.0325 -5497.1238 -634.7381 -579.7791 114.1882 58.3037 -10.8188 47.8534 -0.2883 44.2517 -1228.8915 -1109.1139 -210.3683 59.1985 33.8497 4.7568 0 -708.653095 9.231E-9 4.249E-5 16.5939877,-16.8073188,0.2133311,-1.2408428,2.6236691,5.0200254 C01 [X(C13H15N1O2)] -0.8990918 0.7753311 -0.3896704 @ -0.000020651 -0.000055051 0.000059060 0.000023868 -0.000075497 0.000042517 0.000088959 -0.000104358 0.000062551 -0.000007217 0.000130565 -0.000019526 0.000044026 0.000075901 -0.000026745 -0.000136602 0.000073933 -0.000089297 0.000011079 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AuxInfo=1/0/N:7,8,16,14,15,12,13,10,9,11,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:31OO1NCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s4;s4;s5;s9;s10;s11;s11;s12;s13;s14s15;s5;s3;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000068936 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:7,8,16,14,15,12,13,10,9,11,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:31OO1NCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s4;s4;s5;s9;s10;s11;s11;s12;s13;s14s15;s5;s3;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20148.inp" -scrdir="/scratch/" chk=000068936-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 000068936 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000142 0.000044 0.085024 0.030983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.179877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.3835195968 190 444 190 58 58 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 31 31 31 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 0 202.1445999999999 AuxInfo=1/0/N:7,8,16,14,15,12,13,10,9,11,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:31OO1NCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s4;s4;s5;s9;s10;s11;s11;s12;s13;s14s15;s5;s3;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.631191 0.000000 2.316712 2.366227 0.000000 1.494495 3.625869 1.479861 0.000000 1.493097 2.520822 2.349445 2.441331 0.000000 2.410066 1.257011 1.384016 2.415352 1.556923 0.000000 2.478659 4.488893 2.500604 1.542548 3.346782 3.383121 0.000000 2.443391 4.708758 2.507122 1.534176 3.620217 3.577257 2.561824 0.000000 2.445830 3.129693 3.511198 3.629454 1.500314 2.564645 4.729633 4.439710 0.000000 3.548457 3.937953 4.732714 4.841046 2.515398 3.632883 5.750309 5.732264 1.362369 0.000000 4.829814 5.068052 6.019211 6.142978 3.918520 4.918265 7.149545 6.849091 2.543612 1.475502 0.000000 5.315758 5.530521 6.379598 6.533100 4.582043 5.399004 7.740557 6.961590 3.083216 2.551067 1.424831 0.000000 5.953239 6.105408 7.209993 7.311657 4.999351 6.044974 8.161799 8.119642 3.787794 2.494392 1.423573 2.442996 0.000000 6.692235 6.828709 7.766414 7.918947 5.986247 6.779968 9.133559 8.270659 4.488779 3.834005 2.463424 1.408692 2.816745 0.000000 7.213160 7.305567 8.465532 8.576458 6.315538 7.308594 9.496929 9.270447 5.003645 3.801645 2.469227 2.825805 1.411005 2.444515 0.000000 7.536452 7.625745 8.714758 8.848404 6.737853 7.631012 9.936280 9.342710 5.292028 4.330060 2.855384 2.452236 2.446532 1.416711 1.413554 0.000000 2.141092 2.911503 3.008292 3.038473 1.109758 2.178649 3.468384 4.400680 2.155099 2.630050 4.104897 5.050990 4.924010 6.410204 6.314623 6.956729 0.000000 3.298278 2.688647 1.020308 2.206252 3.333174 2.110601 2.958426 2.880175 4.430752 5.647591 6.892834 7.179409 8.095423 8.540556 9.327362 9.530323 3.934896 0.000000 2.717220 4.199602 2.722604 2.186130 3.151780 3.228901 1.103556 3.513325 4.621653 5.465066 6.922278 7.686382 7.806847 9.081773 9.187587 9.762984 2.938635 3.238150 0.000000 2.735445 5.421403 3.444841 2.178518 3.872997 4.249215 1.103090 2.796484 5.121278 6.063364 7.409953 8.006510 8.371476 9.362855 9.680577 10.130978 3.941097 3.971730 1.792024 0.000000 3.448528 4.912053 2.824300 2.196547 4.242845 3.937227 1.105880 2.845962 5.638411 6.718957 8.116894 8.649008 9.164706 10.047192 10.498036 10.901105 4.407287 2.895442 1.794100 1.793183 0.000000 2.662989 5.582337 3.441752 2.166345 4.073696 4.381851 2.820414 1.103091 4.798128 5.989986 7.056241 7.184469 8.269022 8.449081 9.392622 9.477900 4.754748 3.919006 3.809472 2.604760 3.226564 0.000000 2.692217 4.569441 2.706057 2.175306 3.643799 3.553371 3.512418 1.102174 4.130746 5.462087 6.419053 6.330007 7.766138 7.584178 8.822307 8.748111 4.606787 3.071819 4.342701 3.809798 3.840424 1.790842 0.000000 3.421512 5.168110 2.865490 2.189507 4.489020 4.148896 2.809912 1.105435 5.411532 6.724061 7.866579 7.959140 9.146478 9.266214 10.307806 10.366947 5.213101 2.857408 3.830562 3.127506 2.645574 1.790822 1.800435 0.000000 2.742336 3.439649 3.619377 3.754499 2.204491 2.893083 5.084215 4.205967 1.097285 2.153523 2.845979 2.843409 4.242577 4.212937 5.264138 5.257886 3.110999 4.445114 5.188780 5.468492 5.907833 4.597380 3.643882 5.169040 0.000000 3.803899 4.125824 4.988147 5.070252 2.701087 3.856361 5.711174 6.163742 2.110672 1.101062 2.184271 3.493797 2.640166 4.647521 4.049812 4.876820 2.339608 5.908593 5.234855 6.007677 6.700792 6.392484 6.070557 7.122077 3.105782 0.000000 4.846874 5.112588 5.755829 5.931118 4.253882 4.914570 7.259294 6.196054 2.804934 2.793202 2.187973 1.095518 3.441324 2.166919 3.921221 3.439181 4.938792 6.498611 7.333743 7.560770 8.100024 6.473159 5.463280 7.154265 2.198761 3.870457 0.000000 6.009599 6.159288 7.283665 7.360365 5.007926 6.097437 8.024231 8.323809 4.048846 2.687292 2.179563 3.437824 1.097311 3.914055 2.174863 3.439008 4.689574 8.183283 7.541674 8.219228 9.039363 8.457411 8.106805 9.333982 4.733264 2.360755 4.350649 0.000000 7.259070 7.383508 8.234761 8.400674 6.657319 7.340883 9.706909 8.580928 5.165117 4.719650 3.453046 2.171872 3.912645 1.095907 3.437899 2.180002 7.205021 8.947966 9.752822 9.938574 10.573485 8.765423 7.790899 9.538321 4.682186 5.618585 2.488624 5.009954 0.000000 8.093402 8.151426 9.376220 9.474880 7.173781 8.189534 10.303546 10.233777 5.943519 4.669299 3.457948 3.921495 2.175413 3.439925 1.095702 2.179716 7.048915 10.246132 9.922641 10.460922 11.320826 10.328452 9.835802 11.275511 6.292644 4.720920 5.016914 2.500983 4.346604 0.000000 8.600152 8.656012 9.772407 9.908229 7.826263 8.695550 11.014596 10.348325 6.371155 5.425624 3.950999 3.444294 3.441048 2.184037 2.182112 1.095619 8.051752 10.571518 10.854956 11.192643 11.977889 10.464496 9.715401 11.369787 6.281852 5.950943 4.341077 4.345573 2.513231 2.515588 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:7,8,16,14,15,12,13,10,9,11,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:31OO1NCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s4;s4;s5;s9;s10;s11;s11;s12;s13;s14s15;s5;s3;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3521566 0.1982042 0.1938330 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= 8001 NPrTT= 40851 LenC2= 6994 LenP2D= 22960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.98D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.325135770064 -708.266908475492 0.058227294572 -708.519165617639 -0.252257142148 -708.492651725942 0.026513891697 -708.612968279907 -0.120316553964 -708.652122494358 -0.039154214451 -708.652741372903 -0.000618878546 -708.653004631337 -0.000263258434 -708.653027824400 -0.000023193063 -708.653067690329 -0.000039865929 -708.653067540701 0.000000149628 -708.653068060032 -0.000000519331 -708.653068114249 -0.000000054217 -708.653068144670 -0.000000030421 -708.653068146885 -0.000000002215 -708.653068146967 -0.000000000081 -708.653068147051 -0.000000000085 -708.653068147014 0.000000000037 -708.653068147 18 7.051100669048e+02 -3.668029156620e+03 1.245882501971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122639. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.97D-15 1.04D-09 XBig12= 5.51D+02 1.68D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.97D-15 1.04D-09 XBig12= 1.36D+02 2.14D+00. 93 vectors produced by pass 2 Test12= 7.97D-15 1.04D-09 XBig12= 3.89D-01 6.25D-02. 93 vectors produced by pass 3 Test12= 7.97D-15 1.04D-09 XBig12= 1.35D-04 8.85D-04. 60 vectors produced by pass 4 Test12= 7.97D-15 1.04D-09 XBig12= 2.08D-08 1.32D-05. 5 vectors produced by pass 5 Test12= 7.97D-15 1.04D-09 XBig12= 4.60D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 7.97D-15 1.04D-09 XBig12= 1.14D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.718 6.210 118.043 2.371 17.317 116.908 431.974 23.366 216.392 13.378 42.129 215.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1590.800S Sat Jun 3 16:31:38 2017 -18.77477 -18.74177 -14.03560 -10.01116 -10.00877 -9.96669 -9.91894 -9.91237 -9.90868 -9.90821 -9.90794 -9.90763 -9.90700 -9.90668 -9.90112 -9.90104 -0.97410 -0.93975 -0.84258 -0.78070 -0.74250 -0.71661 -0.67804 -0.67500 -0.64247 -0.62582 -0.57408 -0.55611 -0.55016 -0.53639 -0.50518 -0.47466 -0.46107 -0.43551 -0.42557 -0.42142 -0.40556 -0.40080 -0.38185 -0.37806 -0.37258 -0.36875 -0.36344 -0.35185 -0.34297 -0.33962 -0.33340 -0.32938 -0.32627 -0.30678 -0.30314 -0.29746 -0.26900 -0.23146 -0.22771 -0.22080 -0.21101 -0.19639 -0.07222 -0.03812 -0.02766 0.00788 0.04913 0.06331 0.07521 0.09239 0.09938 0.10581 0.10867 0.11201 0.11379 0.12781 0.12909 0.13284 0.13792 0.14041 0.15605 0.16375 0.16614 0.17205 0.17777 0.18349 0.19823 0.20024 0.20730 0.21596 0.22066 0.23299 0.24345 0.24957 0.26079 0.27179 0.27299 0.27899 0.28204 0.30309 0.30830 0.31094 0.31220 0.32214 0.33424 0.34087 0.35006 0.35857 0.36058 0.36826 0.37103 0.37393 0.37969 0.38947 0.39948 0.40058 0.40524 0.41085 0.41751 0.42317 0.43064 0.44657 0.45785 0.46223 0.48208 0.49280 0.50034 0.51449 0.54452 0.55939 0.57771 0.58637 0.59765 0.61754 0.64034 0.65805 0.66754 0.68563 0.69799 0.71985 0.74359 0.76832 0.78521 0.81001 0.82391 0.83313 0.84814 0.88942 0.90497 0.90855 0.91375 0.94125 0.95349 0.96215 0.96927 0.98405 1.00792 1.03558 1.05779 1.06749 1.07876 1.09098 1.10884 1.12248 1.12340 1.14847 1.18762 1.20434 1.24548 1.25739 1.29734 1.31475 1.37479 1.42749 1.45467 1.49714 1.69397 1.77304 22.29196 22.42321 22.47449 22.49393 22.55260 22.55612 22.60093 22.62140 22.62428 22.65885 22.68941 22.75226 22.77896 31.47877 41.55083 41.56032 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.285571 -0.224417 -0.409869 0.335268 -0.226958 0.135748 -0.666136 -0.682091 -0.133968 -0.329293 0.488787 -0.386592 -0.396404 -0.233648 -0.235495 -0.241148 0.229227 0.320311 0.234636 0.235318 0.203850 0.238016 0.239526 0.199871 0.240047 0.216397 0.224567 0.228135 0.225513 0.226894 0.229477 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 O O N C C C C C C C C C C C C C -0.285571 -0.224417 -0.089557 0.335268 0.002269 0.135748 0.007669 -0.004678 0.106078 -0.112896 0.488787 -0.162025 -0.168270 -0.008135 -0.008601 -0.011671 0.00000 9.07641285e-01 7.64419572e-01 -3.91599560e-01 2.58718228e+02 6.20995000e+00 1.18042544e+02 2.37128039e+00 1.73171776e+01 1.16908020e+02 -18.6882 -6.9030 -3.1412 0.0003 0.0006 0.0007 12.0753 27.5307 40.1411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6244 27.4629 40.1064 83.8837 87.7569 100.8036 179.6716 200.0297 219.7349 230.1305 276.4648 299.8186 317.7198 331.9400 363.6318 403.4380 453.4413 477.6192 484.8387 526.6415 558.5081 579.5036 590.7988 616.0437 632.9966 684.4963 695.9645 756.6685 777.4535 815.3209 840.1288 848.9479 888.1486 914.7525 921.6489 926.9624 941.2318 960.5794 974.2774 977.7472 986.3166 989.0608 997.1099 1026.8700 1081.4058 1132.3085 1138.6590 1172.8446 1191.6362 1204.5632 1214.5773 1224.9444 1234.9770 1239.2615 1277.2713 1298.0627 1322.3985 1347.1521 1361.8180 1377.2285 1387.9005 1393.5033 1440.6138 1449.3030 1457.0692 1470.0724 1477.0523 1486.2743 1585.0133 1612.5635 1662.1456 1671.9487 2973.4372 2987.9748 2995.4726 3082.4627 3085.2798 3095.1142 3104.8486 3114.4709 3118.1828 3120.9129 3126.6936 3138.9392 3149.5345 3165.2315 3574.9006 3.9538 3.9145 4.7605 3.9891 4.2164 4.8827 1.0357 5.1651 1.4955 1.4127 3.6860 3.6417 3.4381 2.7290 3.7236 2.7728 3.1252 2.9798 2.9912 3.3035 1.7049 4.6352 4.4605 6.4205 6.1925 4.8546 1.7505 1.9763 4.1485 3.9528 2.4060 1.4645 2.2509 1.5779 1.7058 2.4723 4.3314 1.9833 1.2468 1.3567 1.3268 5.8904 1.3158 2.1843 1.6918 2.9247 2.2844 1.0600 1.1163 1.8248 2.0339 1.8149 1.6621 1.8378 3.9280 1.3424 1.4621 1.4125 2.0417 1.2655 5.4807 1.2217 2.2655 1.0492 1.0501 1.0719 1.0568 2.3129 5.7837 5.9884 7.0043 8.1673 1.0835 1.0362 1.0363 1.0903 1.0989 1.0987 1.1009 1.1008 1.0872 1.0896 1.0864 1.0913 1.0960 1.1015 1.0788 0.0003 0.0017 0.0045 0.0165 0.0191 0.0292 0.0197 0.1218 0.0425 0.0441 0.1660 0.1929 0.2045 0.1772 0.2901 0.2659 0.3786 0.4005 0.4143 0.5398 0.3133 0.9171 0.9173 1.4356 1.4619 1.3401 0.4995 0.6667 1.4774 1.5481 1.0006 0.6219 1.0461 0.7779 0.8537 1.2517 2.2609 1.0782 0.6973 0.7641 0.7605 3.3950 0.7707 1.3571 1.1657 2.2093 1.7451 0.8591 0.9339 1.5600 1.7678 1.6045 1.4936 1.6630 3.7756 1.3327 1.5064 1.5103 2.2309 1.4142 6.2202 1.3977 2.7702 1.2984 1.3135 1.3649 1.3584 3.0102 8.5610 9.1748 11.4013 13.4516 5.6443 5.4507 5.4784 6.1035 6.1630 6.2012 6.2531 6.2912 6.2280 6.2527 6.2575 6.3353 6.4052 6.5022 8.1234 0.6957 2.3121 2.2059 1.0192 0.4793 1.6537 0.0090 0.7948 0.3348 0.1667 1.8229 3.3291 5.8874 0.8387 4.3031 0.0641 7.6838 6.5637 8.1813 32.0091 96.1402 15.0824 6.4270 0.0925 1.0367 13.1659 43.9422 38.4821 35.8189 4.6098 12.7037 3.5189 4.4925 0.3462 0.2962 0.7943 148.1603 20.3273 26.4251 11.7812 1.8192 0.1083 4.1712 4.4660 9.5164 75.6856 20.1062 0.0393 0.4387 74.4446 26.9663 2.6103 11.1102 30.6525 159.2884 5.8081 7.4385 20.4943 115.1431 37.8346 1.5849 12.3336 8.8170 1.6897 3.4364 5.0299 9.1143 15.9277 2.7058 2.2822 146.1525 212.5379 24.4672 17.6107 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