Gaussian 09 GINC-KIMIK2033 CBGUSER 000065021 EM64L-G09RevD.01 30-May-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 156.10109999999997 0 1 AuxInfo=1/0/N:8,7,10,9,12,6,11,4,5,2,3,1/CRV:7.3,12.1/rA:30O1NNNNCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s4s8;s1s3s9;s3s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;s3;s4;s4;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1570.inp" -scrdir="/scratch/" chk=000065021.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 000065021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 11 6 22 23 11 12 24 10 25 26 12 29 30 7 9 13 8 14 15 10 16 17 11 18 19 20 21 27 28 1.2281 1.4659 1.0186 1.0192 1.3883 1.448 1.015 1.4581 1.0195 1.0195 1.4528 1.0191 1.019 1.5434 1.5369 1.0954 1.5339 1.0979 1.0971 1.529 1.0944 1.0961 1.5216 1.0994 1.0955 1.0952 1.0952 1.0942 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 22 11 11 12 10 10 25 12 12 29 2 2 2 7 7 9 6 6 6 8 8 14 7 7 7 10 10 16 6 6 6 11 11 18 4 4 4 8 8 20 1 1 3 3 3 3 5 5 27 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 22 23 23 12 24 24 25 26 26 29 30 30 7 9 13 9 13 13 8 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 3 9 9 5 27 28 27 28 28 110.4871 109.6986 106.3466 123.0804 119.6706 117.1969 109.6379 109.6475 105.9077 109.3833 109.2695 106.2338 111.091 107.8168 107.87 111.2772 108.2743 110.4649 113.5074 109.1449 109.3184 109.1425 109.4359 106.0192 111.0197 110.8298 110.1753 107.978 109.2556 107.4832 113.6112 109.2853 112.7709 106.7377 108.5521 105.3941 110.3446 109.0585 109.0538 110.428 110.3862 107.5059 125.0559 123.2688 111.6551 108.9075 108.3317 108.6293 110.8576 111.2841 108.7575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 23 23 23 12 12 24 24 11 11 11 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 2 2 2 9 9 9 13 13 13 2 2 2 7 7 7 13 13 13 6 6 6 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 6 6 18 18 19 19 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 9 13 7 9 13 1 9 1 9 5 27 28 5 27 28 8 20 21 8 20 21 3 27 28 3 27 28 8 14 15 8 14 15 8 14 15 11 18 19 11 18 19 11 18 19 10 16 17 10 16 17 10 16 17 4 20 21 4 20 21 4 20 21 1 3 1 3 1 3 66.3152 -55.8582 -175.1647 -50.6143 -172.7877 67.9058 0.0006 178.4056 -177.2997 1.1052 179.0782 -60.2604 57.7207 -3.559 117.1025 -124.9165 57.8622 179.3245 -63.5454 -58.0122 63.4501 -179.4198 -177.4865 63.4173 -57.763 -61.5775 179.3262 58.146 -62.8165 59.1576 174.704 57.3244 179.2985 -65.1551 178.9074 -59.1185 56.4279 -177.1444 -58.0702 58.7947 60.7972 179.8714 -63.2637 -59.5009 59.5732 176.4381 -176.9751 -56.9769 61.8551 61.0496 -178.9523 -60.1203 -54.5606 65.4375 -175.7305 -179.6512 59.7028 -59.0382 58.668 -61.978 179.2809 -57.9422 -178.5882 62.6707 -117.8816 63.6801 121.5976 -56.8407 8.4363 -170.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5477 LenP2D= 18310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.21D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00138 0.00306 0.00309 0.00337 0.00387 0.00490 0.00601 0.00920 0.00987 0.01684 0.01837 0.03048 0.03328 0.03391 0.03587 0.03818 0.03898 0.04184 0.04279 0.04758 0.04807 0.04898 0.05410 0.05496 0.05632 0.06355 0.06700 0.08298 0.08858 0.09316 0.10004 0.10025 0.12151 0.12510 0.12812 0.13215 0.13401 0.15352 0.15904 0.15981 0.16008 0.16012 0.16074 0.16204 0.17388 0.20057 0.21711 0.21895 0.22024 0.22232 0.22863 0.23572 0.24696 0.25622 0.28637 0.29327 0.29632 0.30001 0.31525 0.33847 0.33966 0.34076 0.34135 0.34171 0.34190 0.34208 0.34223 0.34311 0.34410 0.34574 0.36423 0.37263 0.37946 0.40491 0.44114 0.44417 0.44464 0.44508 0.44643 0.44994 0.45291 0.48153 0.83313 RFO step: Lambda=-1.45298248D-08. 1 2 0.00108849 0.00000044 0.00000054 0.00000043 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 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 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 2.40726 2.80680 1.94206 1.94116 2.61897 2.79257 1.93265 2.79357 1.93881 1.93850 2.75693 1.92415 1.92777 2.94849 2.94489 2.09693 2.92065 2.10042 2.09529 2.93607 2.09189 2.10194 2.89141 2.08845 2.08714 2.09277 2.09444 2.09221 2.09350 1.96965 1.97200 1.93322 2.15651 2.09385 2.02724 1.98383 1.97866 1.93963 2.04445 2.03979 2.00406 2.00353 1.87137 1.85322 1.97413 1.87364 1.88086 2.01246 1.87619 1.90479 1.91074 1.89404 1.85979 1.96100 1.90787 1.92537 1.89786 1.89204 1.87764 1.97599 1.87507 1.90916 1.94416 1.87480 1.88264 2.02022 1.88168 1.88641 1.90257 1.91008 1.85588 2.13426 2.14316 2.00549 1.93199 1.91754 1.83627 1.88604 2.01105 1.87927 1.12042 -1.08867 -3.09573 -1.08977 2.98433 0.97726 0.07802 -3.03905 3.10174 -0.01533 2.31021 -1.89134 0.12703 -0.71764 1.36400 -2.90081 1.09954 -3.04856 -1.04909 -1.13766 0.99743 2.99689 2.36649 0.26596 -1.83611 -1.43736 2.74530 0.64323 -1.15755 0.97867 2.98918 0.99766 3.13389 -1.13879 3.07012 -1.07684 0.93367 -3.09040 -0.93642 1.10274 0.96641 3.12039 -1.12364 -1.10187 1.05211 3.09127 2.98884 -1.18578 0.87548 0.87120 2.97977 -1.24216 -1.15216 0.95641 3.01767 3.10458 0.98062 -1.04247 0.99026 -1.13370 3.12639 -1.04623 3.11299 1.08990 -1.62316 1.49377 2.54455 -0.62170 0.48645 -2.67981 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00015 -0.00019 -0.00013 -0.00014 -0.00014 -0.00008 -0.00009 0.00008 0.00011 0.00009 0.00006 0.00009 0.00007 0.00001 0.00004 0.00002 0.00032 0.00031 0.00030 0.00027 0.00026 0.00024 0.00027 0.00026 0.00025 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00015 -0.00004 -0.00013 -0.00002 -0.00017 -0.00006 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00006 0.00007 -0.00002 -0.00004 -0.00005 -0.00008 -0.00003 -0.00012 0.00000 0.00002 0.00004 -0.00005 0.00000 0.00000 0.00004 0.00001 0.00004 -0.00008 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00003 0.00004 0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 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0.00002 0.00002 0.00005 0.00003 0.00002 -0.00004 -0.00005 -0.00001 -0.00003 -0.00002 0.00003 -0.00004 0.00005 0.00002 0.00005 -0.00007 -0.00001 0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00007 0.00000 -0.00006 -0.00006 0.00012 -0.00002 -0.00005 0.00006 0.00002 -0.00014 0.00013 -0.00122 -0.00120 -0.00121 -0.00143 -0.00141 -0.00143 0.00033 0.00018 -0.00042 -0.00058 -0.00061 -0.00063 -0.00047 0.00011 0.00009 0.00025 0.00025 0.00023 0.00020 0.00035 0.00033 0.00030 -0.00029 -0.00023 -0.00032 -0.00074 -0.00069 -0.00078 0.00030 0.00029 0.00031 0.00029 0.00029 0.00030 0.00031 0.00031 0.00032 -0.00054 -0.00048 -0.00054 -0.00053 -0.00048 -0.00053 -0.00055 -0.00050 -0.00055 0.00067 0.00058 0.00060 0.00063 0.00054 0.00057 0.00069 0.00060 0.00063 -0.00010 -0.00007 -0.00011 -0.00002 0.00001 -0.00003 -0.00005 -0.00002 -0.00006 -0.00035 -0.00020 -0.00033 -0.00018 -0.00035 -0.00019 2.40737 2.80679 1.94204 1.94112 2.61892 2.79262 1.93267 2.79362 1.93882 1.93851 2.75701 1.92417 1.92778 2.94842 2.94492 2.09693 2.92067 2.10040 2.09532 2.93601 2.09189 2.10193 2.89131 2.08845 2.08712 2.09277 2.09443 2.09217 2.09347 1.96973 1.97202 1.93331 2.15647 2.09386 2.02720 1.98381 1.97860 1.93961 2.04434 2.03970 2.00398 2.00354 1.87138 1.85320 1.97411 1.87366 1.88087 2.01250 1.87622 1.90481 1.91070 1.89399 1.85978 1.96097 1.90785 1.92540 1.89781 1.89210 1.87766 1.97603 1.87500 1.90915 1.94422 1.87479 1.88263 2.02021 1.88167 1.88637 1.90257 1.91015 1.85588 2.13420 2.14310 2.00561 1.93198 1.91749 1.83633 1.88606 2.01091 1.87940 1.11920 -1.08987 -3.09695 -1.09120 2.98292 0.97584 0.07836 -3.03887 3.10132 -0.01591 2.30960 -1.89197 0.12656 -0.71753 1.36409 -2.90056 1.09979 -3.04833 -1.04889 -1.13731 0.99775 2.99720 2.36620 0.26573 -1.83643 -1.43810 2.74461 0.64245 -1.15726 0.97896 2.98949 0.99795 3.13418 -1.13849 3.07043 -1.07653 0.93399 -3.09093 -0.93690 1.10220 0.96588 3.11991 -1.12418 -1.10242 1.05162 3.09071 2.98951 -1.18520 0.87608 0.87183 2.98031 -1.24159 -1.15147 0.95701 3.01829 3.10449 0.98055 -1.04258 0.99024 -1.13370 3.12636 -1.04628 3.11297 1.08984 -1.62351 1.49358 2.54422 -0.62188 0.48610 -2.68000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.003819 0.001089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.603561e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 11 6 22 23 11 12 24 10 25 26 12 29 30 7 9 13 8 14 15 10 16 17 11 18 19 20 21 27 28 1.2739 1.4853 1.0277 1.0272 1.3859 1.4778 1.0227 1.4783 1.026 1.0258 1.4589 1.0182 1.0201 1.5603 1.5584 1.1096 1.5455 1.1115 1.1088 1.5537 1.107 1.1123 1.5301 1.1052 1.1045 1.1074 1.1083 1.1072 1.1078 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 22 11 11 12 10 10 25 12 12 29 2 2 2 7 7 9 6 6 6 8 8 14 7 7 7 10 10 16 6 6 6 11 11 18 4 4 4 8 8 20 1 1 3 3 3 3 5 5 27 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 22 23 23 12 24 24 25 26 26 29 30 30 7 9 13 9 13 13 8 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 3 9 9 5 27 28 27 28 28 112.8525 112.9872 110.7654 123.5589 119.9685 116.1524 113.6653 113.3688 111.1325 117.1386 116.8715 114.8243 114.7941 107.2218 106.1818 113.1096 107.3516 107.7652 115.3053 107.4977 109.1363 109.4775 108.5204 106.5579 112.3573 109.3128 110.3156 108.7393 108.4061 107.5807 113.2158 107.4336 109.3867 111.392 107.4181 107.8674 115.7503 107.8122 108.0835 109.0092 109.4397 106.3341 122.284 122.7942 114.9061 110.6951 109.8669 105.2108 108.0621 115.2245 107.6742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 23 23 23 12 12 24 24 11 11 11 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 2 2 2 9 9 9 13 13 13 2 2 2 7 7 7 13 13 13 6 6 6 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 6 6 18 18 19 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 7 9 13 7 9 13 1 9 1 9 5 27 28 5 27 28 8 20 21 8 20 21 3 27 28 3 27 28 8 14 15 8 14 15 8 14 15 11 18 19 11 18 19 11 18 19 10 16 17 10 16 17 10 16 17 4 20 21 4 20 21 4 20 21 1 3 1 3 1 64.1955 -62.376 -177.3725 -62.439 170.9895 55.993 4.4705 -174.1245 177.7166 -0.8784 132.3652 -108.3658 7.2785 -41.1176 78.1514 -166.2043 62.999 -174.6694 -60.1084 -65.1833 57.1483 171.7093 135.5899 15.2383 -105.2013 -82.3544 157.294 36.8544 -66.323 56.0738 171.2674 57.1617 179.5585 -65.2479 175.9051 -61.6982 53.4954 -177.0668 -53.6526 63.1822 55.3711 178.7852 -64.3799 -63.1324 60.2817 177.1165 171.2477 -67.9401 50.1612 49.916 170.7283 -71.1705 -66.0139 54.7983 172.8996 177.8795 56.1852 -59.7293 56.7378 -64.9564 179.129 -59.9446 178.3611 62.4466 -93.0001 85.5869 145.7922 -35.6209 27.8714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.10109999999997 AuxInfo=1/0/N:8,7,10,9,12,6,11,4,5,2,3,1/CRV:7.3,12.1/rA:30O1NNNNCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s4s8;s1s3s9;s3s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;s3;s4;s4;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711672 0.000000 2.322532 4.303232 0.000000 5.319438 5.355920 6.733948 0.000000 4.295006 6.294008 2.360191 8.738261 0.000000 3.505889 1.465889 3.009406 5.024973 5.045412 0.000000 3.611188 2.481753 3.667726 3.810830 5.583871 1.543376 0.000000 3.791901 3.047683 4.643441 2.452357 6.754972 2.573630 1.533938 0.000000 2.423597 2.426865 2.408654 5.295185 4.729989 1.536927 2.542774 3.035542 0.000000 4.592581 4.460170 5.632772 1.458097 7.528529 3.918350 2.524542 1.528995 4.423358 0.000000 1.228123 3.809424 1.388269 5.628763 3.688180 2.559451 3.062741 3.642614 1.521608 4.699136 0.000000 2.891484 5.720577 1.447975 7.589948 1.452781 4.374817 4.782907 5.735765 3.796112 6.490886 2.493650 0.000000 3.922875 2.081852 2.725936 5.911764 4.381145 1.095370 2.154542 3.497075 2.176969 4.676339 2.818211 4.000539 0.000000 4.668076 2.720542 4.454257 4.104404 6.120830 2.167701 1.097931 2.159388 3.486393 2.764968 4.061196 5.512106 2.469590 0.000000 3.159587 3.418491 3.204949 4.078394 4.916244 2.169345 1.097136 2.162563 2.819318 2.717538 2.750982 4.071265 2.454465 1.753280 0.000000 3.055386 3.401295 4.356045 2.665930 6.581857 2.813627 2.178223 1.094424 2.673365 2.137420 3.141432 5.412190 3.801135 3.075135 2.544147 0.000000 4.625337 2.747426 5.362723 2.680607 7.531397 2.841932 2.171234 1.096125 3.419235 2.155162 4.365351 6.576062 3.826231 2.496634 3.071980 1.766367 0.000000 3.099251 2.647312 2.610001 6.310447 4.733916 2.164908 3.490242 4.042105 1.099364 5.481287 2.118347 3.991159 2.502674 4.310807 3.806712 3.683472 4.258756 0.000000 2.548428 2.704207 3.325505 4.749089 5.681873 2.205812 2.852541 2.751196 1.095500 4.152059 2.139189 4.607802 3.104297 3.843277 3.260685 2.119035 3.004800 1.745888 0.000000 4.207685 5.037259 5.321091 2.090078 7.034167 4.199374 2.771215 2.169390 4.559973 1.095209 4.471341 5.965216 4.822777 3.125037 2.508716 2.488244 3.068058 5.656768 4.406646 0.000000 5.460155 4.632239 6.178206 2.090014 7.933166 4.226348 2.765279 2.168859 5.043891 1.095203 5.408556 7.041583 4.849276 2.552691 3.037752 3.054446 2.512215 6.059746 4.905737 1.766513 0.000000 4.751728 1.018562 4.813583 4.847216 6.971864 2.057051 2.744789 2.755201 2.596242 4.198710 4.047874 6.233825 2.939172 3.109144 3.745874 2.986411 2.208798 2.899414 2.435655 4.901267 4.482558 0.000000 5.473572 1.019175 4.970813 5.411398 6.797692 2.048100 2.614015 3.252824 3.323318 4.460778 4.584286 6.329476 2.420417 2.420848 3.606704 3.880834 2.839571 3.615299 3.616569 5.115583 4.387495 1.631110 0.000000 3.209291 3.929084 1.015002 7.168563 2.429854 2.797282 3.744288 4.899941 2.509409 6.000723 2.086279 2.114311 2.228063 4.370924 3.472553 4.766930 5.477735 2.442041 3.567518 5.818160 6.420760 4.599259 4.541488 0.000000 5.876921 5.171622 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7.545052 5.651517 8.199127 4.487172 2.032727 5.347421 6.935201 5.647109 7.347327 8.380958 5.692110 6.555959 7.603712 8.608642 7.942172 7.767562 3.436275 10.008090 9.228298 2.417652 2.388979 0.000000 4.627591 6.009705 2.578195 8.536844 1.018957 4.774484 5.216728 6.522658 4.779060 7.235809 3.904031 2.031229 3.977661 5.592099 4.551029 6.515784 7.280313 4.871823 5.792502 6.768229 7.508991 6.772803 6.375142 2.436022 9.064653 8.510784 2.946879 2.389590 1.630193 0.000000 1.2973832 0.4104578 0.3612047 -9.99520 -9.95912 -9.93540 -9.90903 -9.89679 -9.89003 -9.88625 -0.96296 -0.87184 -0.82706 -0.80926 -0.80708 -0.71124 -0.68369 -0.62296 -0.60230 -0.55700 -0.54307 -0.51753 -0.47676 -0.45751 -0.45343 -0.43916 -0.42243 -0.41717 -0.40688 -0.39276 -0.38287 -0.38097 -0.37199 -0.35008 -0.34448 -0.34060 -0.32650 -0.31938 -0.30108 -0.29384 -0.28722 -0.22319 -0.20465 -0.19549 -0.18629 -0.17078 -0.01313 0.04874 0.05806 0.06019 0.06335 0.08694 0.09604 0.10891 0.11744 0.12601 0.12982 0.13369 0.14083 0.15143 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-0.17914 0.44332 -0.03961 -0.17084 0.19745 -0.26911 -0.10667 0.02317 0.07793 0.00534 -0.01129 -0.05291 0.01100 -0.28880 0.06820 -0.41132 -0.00722 0.20459 0.07335 -0.00936 0.01366 -0.04385 -0.00314 0.00293 -0.00773 0.00979 -0.06574 0.00398 0.01022 0.01429 0.00670 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13244 0.85925 0.97068 0.83582 1.22669 1.10419 1.07757 0.42468 0.23976 0.36509 1.15939 0.83096 0.84540 0.78469 1.03425 1.05249 0.97900 0.28803 0.35469 0.18305 1.15914 0.83115 0.82680 0.68499 1.02168 0.98030 1.12536 0.17874 0.16409 0.38782 1.15939 0.83101 0.84865 0.74982 1.01103 1.07178 0.98239 0.27328 0.32923 0.22943 1.15940 0.83100 0.84700 0.78359 0.98255 1.08482 0.99902 0.23095 0.39317 0.25374 1.17436 0.81411 0.73136 0.56718 0.88000 0.82331 0.88629 0.07673 0.08596 0.12460 1.17428 0.81415 0.72365 0.62433 0.88310 0.90371 0.88737 0.10355 0.15354 0.14198 1.17427 0.81418 0.72768 0.59511 0.88852 0.89531 0.89443 0.12137 0.10575 0.17990 1.17421 0.81409 0.72392 0.67104 0.91328 0.89888 0.89268 0.23682 0.13242 0.14605 1.17429 0.81425 0.73114 0.61487 0.85640 0.90984 0.88168 0.15397 0.19619 0.12056 1.17450 0.81405 0.78945 0.23764 0.83695 0.89486 0.76920 0.08359 0.05918 0.13308 1.17428 0.81438 0.74241 0.59964 0.82999 0.87151 0.93418 0.09630 0.08794 0.17978 0.52651 0.24927 0.51905 0.27929 0.51789 0.27123 0.51937 0.24346 0.51998 0.30803 0.51139 0.23719 0.51424 0.24585 0.51943 0.25544 0.52083 0.27049 0.51017 0.23062 0.51113 0.23728 0.49525 0.18291 0.51240 0.24236 0.51093 0.23421 0.51935 0.23241 0.52291 0.25907 0.50728 0.21311 0.51005 0.23061 -1.0535 1.8833 2.6658 3.4298 -74.9977 -86.1082 -70.8250 15.7801 -12.1284 -0.7076 2.3126 -8.7979 6.4853 15.7801 -12.1284 -0.7076 -62.8227 -14.7930 2.0265 -24.2628 18.6259 0.5314 -12.2796 4.1250 10.7267 20.9562 -3249.7129 -936.6775 -362.7038 446.6009 -195.7052 64.3919 38.0265 -19.6269 0.7629 -681.8632 -468.9881 -192.1320 9.2604 -21.0464 2.7305 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 0 156.10109999999997 AuxInfo=1/0/N:8,7,10,9,12,6,11,4,5,2,3,1/CRV:7.3,12.1/rA:30O1NNNNCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s4s8;s1s3s9;s3s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;s3;s4;s4;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653768 0.000000 2.330102 4.523080 0.000000 5.232337 5.602191 7.093153 0.000000 4.084136 6.383390 2.415772 8.581112 0.000000 3.375169 1.485293 3.285764 5.185899 5.075971 0.000000 3.324557 2.565978 3.972457 3.920394 5.439909 1.560274 0.000000 3.483093 3.216253 4.852173 2.568082 6.549493 2.623868 1.545542 0.000000 2.464793 2.450550 2.459243 5.582705 4.729273 1.558366 2.602235 3.139746 0.000000 4.464561 4.564292 6.026680 1.478293 7.393658 3.990021 2.574784 1.553700 4.627409 0.000000 1.273867 3.839437 1.385902 5.835421 3.596545 2.578655 3.072110 3.642359 1.530069 4.879664 0.000000 2.888727 5.919793 1.477762 7.827764 1.458903 4.590766 4.983462 5.837494 3.866351 6.788438 2.523646 0.000000 3.793976 2.087113 3.054854 6.053403 4.453438 1.109645 2.167593 3.540924 2.171417 4.740259 2.828663 4.263166 0.000000 4.391608 2.771877 4.817848 4.159706 6.012698 2.170884 1.111497 2.183970 3.535174 2.740348 4.085414 5.779169 2.476548 0.000000 2.839762 3.491823 3.520232 4.212450 4.658973 2.190456 1.108782 2.169507 2.884899 2.852300 2.768321 4.263670 2.445948 1.779678 0.000000 2.705597 3.699599 4.448599 2.802005 6.282078 2.936527 2.178479 1.106980 2.871733 2.178182 3.118539 5.366950 3.879777 3.091762 2.460777 0.000000 4.246984 2.862271 5.462263 2.822607 7.340911 2.818779 2.195363 1.112297 3.365138 2.177736 4.240363 6.602665 3.843268 2.604096 3.096165 1.790651 0.000000 3.302874 2.603193 2.621150 6.605730 4.881589 2.163760 3.529320 4.148881 1.105162 5.665759 2.189989 4.088877 2.467367 4.322691 3.854827 3.924050 4.205392 0.000000 2.601510 2.712281 3.322231 5.048763 5.649988 2.188837 2.879266 2.834542 1.104467 4.345104 2.138384 4.630677 3.086247 3.861300 3.313757 2.369728 2.873704 1.786123 0.000000 4.214670 5.147905 5.806499 2.100805 6.879290 4.290895 2.781223 2.182044 4.857714 1.107447 4.774181 6.346860 4.873989 2.993841 2.610074 2.533596 3.090702 5.939975 4.726736 0.000000 5.332679 4.601636 6.622642 2.104971 7.870848 4.228737 2.816334 2.188288 5.170362 1.108331 5.574966 7.427427 4.867988 2.525153 3.234914 3.093940 2.521065 6.136349 4.996742 1.773479 0.000000 4.785387 1.027693 5.053722 5.148656 7.090496 2.108993 2.860149 2.980698 2.703337 4.337925 4.151787 6.461477 2.976740 3.163514 3.875320 3.406219 2.326736 2.943837 2.529329 5.082733 4.443842 0.000000 5.445707 1.027215 5.231444 5.843238 6.843602 2.110196 2.848950 3.620071 3.376781 4.737453 4.651489 6.561822 2.392428 2.634329 3.798165 4.325273 3.241457 3.529680 3.697335 5.337708 4.530473 1.691117 0.000000 3.239340 4.282616 1.022716 7.675183 2.606000 3.242196 4.233571 5.276643 2.590260 6.536142 2.093492 2.135884 2.785502 4.946900 3.946983 5.020416 5.755115 2.382149 3.591763 6.410546 7.012164 4.938957 4.927528 0.000000 5.809279 5.538936 7.593028 1.025973 9.246634 5.392532 4.293932 2.868301 5.813005 2.110818 6.294943 8.461448 6.334298 4.468204 4.802229 3.188328 2.708735 6.754315 5.173837 2.989245 2.449011 4.940777 5.747262 8.096242 0.000000 4.873658 5.997263 6.941241 1.025810 8.462752 5.453257 4.278346 2.879834 5.572673 2.107281 5.650997 7.586331 6.347739 4.734912 4.425873 2.702756 3.245335 6.608900 4.955994 2.422222 2.988253 5.519629 6.385817 7.620237 1.692271 0.000000 3.496024 6.637411 2.126401 8.649967 2.087048 5.405160 5.932296 6.686320 4.459468 7.699831 3.168737 1.107151 5.121008 6.779420 5.279957 6.110409 7.389563 4.501337 5.136487 7.291467 8.395875 7.129004 7.349936 2.616575 9.254545 8.327358 0.000000 2.384786 6.166483 2.066430 7.202187 2.175602 4.753530 4.824905 5.480939 4.043272 6.261097 2.539918 1.107832 4.603957 5.671255 3.985836 4.919198 6.351140 4.516219 4.631647 5.713535 6.987133 6.600557 6.820360 2.969264 7.913298 6.878226 1.788249 0.000000 4.949064 7.307015 3.240778 9.563531 1.018218 6.043675 6.456299 7.559296 5.633565 8.393995 4.492605 2.126112 5.384903 7.013191 5.672694 7.259545 8.345748 5.682455 6.546316 7.849940 8.876451 8.027855 7.763455 3.331911 10.242361 9.412841 2.286070 2.835488 0.000000 4.218074 6.344991 2.892896 8.211084 1.020130 4.989627 5.114737 6.287635 4.920187 6.966163 3.839653 2.124719 4.324413 5.559776 4.241884 6.139731 7.146069 5.229092 5.842542 6.371811 7.362291 7.080941 6.691522 3.130824 8.923566 8.163367 2.970785 2.468846 1.717445 0.000000 1.2176609 0.4036479 0.3477184 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5447 LenP2D= 18128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.57D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -570.658873808873 -570.655429959081 0.003443849792 -570.904448179612 -0.249018220530 -570.867045119240 0.037403060372 -570.990060330338 -0.123015211098 -571.002906359239 -0.012846028901 -571.003297638492 -0.000391279253 -571.003319720469 -0.000022081976 -571.003322204744 -0.000002484276 -571.003374447334 -0.000052242590 -571.003374744846 -0.000000297511 -571.003374719667 0.000000025179 -571.003374797200 -0.000000077533 -571.003374810892 -0.000000013693 -571.003374811349 -0.000000000457 -571.003374811377 -0.000000000028 -571.003374811375 0.000000000003 -571.003374811 17 5.690108713779e+02 -2.832918671129e+03 9.424340564495e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.14467915e-01 7.40946301e-01 1.04882215e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005919017 -0.053331211 -0.016019650 -0.000491683 0.012698096 -0.001405207 0.008620211 -0.001508784 -0.000974643 0.012955063 -0.008934917 -0.003143448 -0.007121408 0.004110727 0.005542277 0.008972054 -0.007635807 -0.004678449 -0.004834118 -0.002500365 -0.003524516 -0.010999725 -0.000908952 0.013465522 -0.011163135 0.004872117 -0.003760162 -0.000975410 0.004604089 -0.002705455 -0.008558969 0.051389585 0.017662087 0.003741203 -0.006282875 -0.005938855 -0.006915859 0.002888309 0.003365722 0.002514901 0.004317432 0.006393740 -0.003423264 -0.007448920 0.002084741 -0.003411829 -0.003344939 -0.005916193 0.006439651 0.006019869 -0.002188655 -0.000899874 0.007557865 -0.000536041 0.005611042 -0.002251817 0.000454707 -0.004008249 -0.004897524 0.002193427 0.002650693 0.001844769 0.006902243 0.003958237 -0.000497584 -0.011370681 0.002128908 0.009099796 0.009174680 -0.002710557 0.006105242 -0.001766203 0.010950367 0.006079348 0.000558301 -0.002440982 -0.010104685 -0.007115004 -0.006084912 -0.005437391 -0.003817693 0.008615160 -0.012708940 -0.000156241 -0.012855827 -0.002047881 -0.002517401 0.003819297 0.008255348 0.009737052 0.053331211 0.010241076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -571.026596125083 -571.026605236090 -0.000009111008 -571.026605194712 0.000000041378 -571.026605278071 -0.000000083359 -571.026605296089 -0.000000018019 -571.026605299214 -0.000000003125 -571.026605299301 -0.000000000087 -571.026605299296 0.000000000005 -571.026605299 8 5.681948665155e+02 -2.809327885160e+03 9.315901684105e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.721999 -14.016343 -13.986765 -13.972176 -13.959151 -9.992056 -9.960860 -9.933653 -9.906636 -9.897105 -9.884211 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0.943210 0.949399 0.959182 0.967932 0.976259 0.991704 0.993634 1.021228 1.025719 1.036759 1.074066 1.093857 1.122762 1.139578 1.145411 1.170040 1.215006 1.233119 1.253659 1.299990 1.344280 1.363833 1.417752 1.486658 1.505208 1.726824 22.428785 22.520675 22.528734 22.601687 22.651460 22.663390 22.687376 31.436805 31.476738 31.483826 31.489671 41.578402 29.117757 22.045273 22.049972 22.049388 22.050048 15.957999 15.961193 15.961060 15.959994 15.955367 15.957500 15.957500 2.430445 2.014623 1.714643 1.999684 1.771572 1.543451 1.496394 1.627070 1.523591 1.473946 1.540711 1.339002 1.220007 1.282087 1.081247 1.344243 1.326989 1.323397 1.240496 1.508143 1.185607 1.268222 1.384481 1.394998 1.614313 1.687668 1.294199 1.324005 1.339974 1.239099 1.161785 1.891877 2.010187 1.954813 1.841202 1.680212 2.113616 1.227044 1.247795 1.248280 1.119458 1.051079 1.169376 1.269399 1.470954 1.214978 1.274950 1.298282 1.362789 1.089665 1.249794 1.373017 1.513315 1.393824 1.457217 1.369281 1.341476 1.458485 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.72200 -14.01634 -13.98677 -13.97218 -13.95915 -9.99206 -9.96086 -9.93365 -9.90664 -9.89711 -9.88421 -9.87690 -0.93374 -0.84796 -0.80546 -0.78908 -0.78436 -0.69754 -0.67069 -0.61673 -0.59292 -0.54305 -0.52770 -0.50405 -0.47571 -0.45581 -0.43941 -0.43250 -0.41931 -0.40495 -0.40217 -0.38109 -0.37740 -0.36905 -0.35213 -0.34115 -0.33274 -0.32692 -0.31307 -0.30611 -0.29339 -0.27697 -0.27161 -0.21853 -0.20346 -0.18443 -0.17715 -0.16142 -0.01834 0.05799 0.06355 0.06731 0.07194 0.09688 0.10746 0.10854 0.12472 0.12532 0.13376 0.14065 0.14644 0.15578 0.16238 0.16988 0.17109 0.17762 0.17893 0.19068 0.19295 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13251 0.85921 0.97024 0.85876 1.24615 1.07291 1.06070 0.43793 0.25035 0.40163 1.15935 0.83110 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0.28583 0.50269 0.23710 0.50323 0.23191 0.49261 0.19475 0.50449 0.24008 0.50317 0.23138 0.51588 0.26216 0.50879 0.23423 0.49982 0.21216 0.49867 0.21416 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N N N C C C C C C C H H H H H H H H H H H H H H H H H H -0.290394 -0.551550 -0.330320 -0.544483 -0.598619 -0.148454 -0.377415 -0.367863 -0.559720 -0.419798 0.234209 -0.357211 0.219196 0.183976 0.212608 0.246781 0.155144 0.236237 0.234602 0.212107 0.198248 0.260209 0.264864 0.312645 0.255428 0.265453 0.221953 0.256981 0.288013 0.287172 0.00000 -1.01110362e+00 8.13811076e-01 4.42031272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5700 2.0685 1.1235 3.4851 -63.7595 -82.0992 -72.2976 11.5283 -9.4334 0.3501 8.9593 -9.3804 0.4212 11.5283 -9.4334 0.3501 -128.3693 -11.0764 -4.5021 -11.2711 21.3827 -24.4790 -11.1928 -0.7034 3.9949 25.1733 -2861.0045 -947.9657 -356.2831 319.3702 -231.7123 45.0569 84.7412 -36.7855 19.8290 -690.1633 -528.2143 -203.1943 42.5541 -29.1314 21.6142 0 -571.0266053 7.788E-9 1.724E-5 6.6609957,-6.9741144,0.3131186,8.570998,-7.0135363,0.260313 C01 [X(C7H18N4O1)] -1.0111036 0.8138111 0.4420313 @ 0.000019105 -0.000057329 -0.000002210 0.000012772 -0.000007181 -0.000032848 0.000014600 -0.000002956 -0.000016782 0.000020938 -0.000010777 0.000019036 0.000006598 0.000015013 0.000008051 -0.000003514 0.000001984 0.000008136 -0.000017081 0.000027670 -0.000015184 0.000024405 -0.000007657 -0.000000358 -0.000006759 -0.000043268 -0.000014979 -0.000033704 0.000030198 0.000019618 -0.000023302 0.000069003 0.000031637 -0.000007413 -0.000037139 -0.000017136 0.000001211 0.000006226 -0.000016387 -0.000001551 0.000011470 -0.000013235 0.000001553 0.000004053 0.000006453 0.000002638 -0.000007070 0.000011868 -0.000003781 -0.000004995 0.000001380 0.000001461 -0.000009153 -0.000014502 -0.000004713 -0.000013176 -0.000004085 0.000003436 0.000013956 0.000016245 0.000002438 0.000010471 0.000002098 0.000000091 -0.000005384 -0.000014758 -0.000015537 0.000004270 -0.000032267 0.000002005 -0.000001336 -0.000011209 0.000003237 0.000003059 0.000007990 -0.000001743 -0.000001909 0.000014544 0.000005874 -0.000001147 0.000015589 -0.000000952 0.000002503 0.000031413 -0.000000199 0.000003941 0.000003487 -0.000002111 0.000006658 0.000008396 156.10109999999997 AuxInfo=1/0/N:8,7,10,9,12,6,11,4,5,2,3,1/CRV:7.3,12.1/rA:30O1NNNNCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s4s8;s1s3s9;s3s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;s3;s4;s4;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000065021 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C7H18N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.10109999999997 0 1 AuxInfo=1/0/N:8,7,10,9,12,6,11,4,5,2,3,1/CRV:7.3,12.1/rA:30O1NNNNCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s4s8;s1s3s9;s3s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;s3;s4;s4;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2461.inp" -scrdir="/scratch/" chk=000065021-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 000065021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000084 0.099812 0.031607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.163734e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.5162258398 156 360 156 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.10109999999997 AuxInfo=1/0/N:8,7,10,9,12,6,11,4,5,2,3,1/CRV:7.3,12.1/rA:30O1NNNNCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s4s8;s1s3s9;s3s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;s3;s4;s4;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653768 0.000000 2.330102 4.523081 0.000000 5.232337 5.602191 7.093154 0.000000 4.084135 6.383390 2.415771 8.581112 0.000000 3.375169 1.485293 3.285764 5.185900 5.075970 0.000000 3.324558 2.565978 3.972458 3.920394 5.439909 1.560274 0.000000 3.483092 3.216253 4.852173 2.568083 6.549492 2.623868 1.545542 0.000000 2.464793 2.450550 2.459243 5.582706 4.729272 1.558366 2.602235 3.139746 0.000000 4.464561 4.564293 6.026681 1.478293 7.393658 3.990022 2.574784 1.553701 4.627409 0.000000 1.273866 3.839438 1.385902 5.835422 3.596545 2.578655 3.072111 3.642360 1.530069 4.879665 0.000000 2.888727 5.919793 1.477762 7.827764 1.458902 4.590766 4.983462 5.837493 3.866351 6.788437 2.523645 0.000000 3.793977 2.087113 3.054855 6.053404 4.453438 1.109645 2.167594 3.540924 2.171418 4.740259 2.828664 4.263165 0.000000 4.391608 2.771877 4.817848 4.159706 6.012697 2.170884 1.111496 2.183970 3.535174 2.740348 4.085414 5.779168 2.476548 0.000000 2.839762 3.491823 3.520233 4.212450 4.658973 2.190457 1.108782 2.169507 2.884900 2.852300 2.768321 4.263669 2.445949 1.779678 0.000000 2.705597 3.699600 4.448600 2.802005 6.282078 2.936528 2.178480 1.106980 2.871733 2.178183 3.118539 5.366950 3.879778 3.091762 2.460777 0.000000 4.246984 2.862272 5.462263 2.822607 7.340911 2.818779 2.195364 1.112298 3.365139 2.177736 4.240364 6.602665 3.843269 2.604096 3.096165 1.790651 0.000000 3.302874 2.603193 2.621150 6.605730 4.881588 2.163759 3.529320 4.148880 1.105161 5.665759 2.189989 4.088877 2.467367 4.322690 3.854827 3.924050 4.205391 0.000000 2.601510 2.712281 3.322230 5.048764 5.649987 2.188836 2.879266 2.834542 1.104467 4.345105 2.138384 4.630676 3.086246 3.861299 3.313757 2.369727 2.873704 1.786122 0.000000 4.214670 5.147905 5.806499 2.100805 6.879290 4.290895 2.781223 2.182044 4.857713 1.107446 4.774181 6.346860 4.873990 2.993841 2.610073 2.533596 3.090702 5.939974 4.726736 0.000000 5.332679 4.601637 6.622642 2.104970 7.870848 4.228738 2.816334 2.188288 5.170362 1.108331 5.574967 7.427427 4.867989 2.525153 3.234914 3.093940 2.521065 6.136349 4.996742 1.773480 0.000000 4.785388 1.027693 5.053723 5.148656 7.090496 2.108994 2.860149 2.980698 2.703338 4.337926 4.151788 6.461477 2.976741 3.163514 3.875320 3.406218 2.326736 2.943837 2.529329 5.082733 4.443842 0.000000 5.445707 1.027215 5.231444 5.843238 6.843601 2.110196 2.848950 3.620071 3.376781 4.737453 4.651489 6.561822 2.392428 2.634329 3.798165 4.325273 3.241458 3.529679 3.697335 5.337708 4.530474 1.691117 0.000000 3.239340 4.282616 1.022716 7.675183 2.606000 3.242196 4.233572 5.276642 2.590260 6.536142 2.093492 2.135883 2.785502 4.946900 3.946984 5.020416 5.755115 2.382149 3.591763 6.410545 7.012164 4.938957 4.927529 0.000000 5.809279 5.538936 7.593029 1.025973 9.246633 5.392532 4.293932 2.868301 5.813005 2.110818 6.294943 8.461447 6.334298 4.468204 4.802229 3.188328 2.708734 6.754314 5.173837 2.989245 2.449011 4.940777 5.747262 8.096242 0.000000 4.873658 5.997264 6.941241 1.025811 8.462751 5.453258 4.278346 2.879834 5.572673 2.107281 5.650997 7.586331 6.347740 4.734912 4.425873 2.702756 3.245336 6.608900 4.955995 2.422222 2.988253 5.519630 6.385817 7.620237 1.692271 0.000000 3.496023 6.637411 2.126401 8.649967 2.087048 5.405160 5.932296 6.686319 4.459468 7.699831 3.168736 1.107151 5.121008 6.779419 5.279957 6.110409 7.389563 4.501337 5.136486 7.291467 8.395875 7.129004 7.349935 2.616574 9.254544 8.327357 0.000000 2.384786 6.166483 2.066430 7.202188 2.175601 4.753530 4.824905 5.480938 4.043272 6.261097 2.539917 1.107832 4.603957 5.671255 3.985836 4.919198 6.351140 4.516219 4.631647 5.713535 6.987133 6.600557 6.820360 2.969264 7.913298 6.878226 1.788249 0.000000 4.949064 7.307015 3.240778 9.563531 1.018219 6.043676 6.456300 7.559297 5.633565 8.393996 4.492605 2.126113 5.384903 7.013192 5.672695 7.259545 8.345749 5.682456 6.546316 7.849940 8.876452 8.027856 7.763456 3.331911 10.242361 9.412842 2.286070 2.835488 0.000000 4.218074 6.344992 2.892896 8.211085 1.020130 4.989627 5.114737 6.287636 4.920188 6.966163 3.839654 2.124719 4.324413 5.559776 4.241885 6.139732 7.146070 5.229092 5.842542 6.371811 7.362292 7.080941 6.691522 3.130824 8.923566 8.163367 2.970785 2.468846 1.717445 0.000000 C7H18N4O 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 0 156.10109999999997 AuxInfo=1/0/N:8,7,10,9,12,6,11,4,5,2,3,1/CRV:7.3,12.1/rA:30O1NNNNCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s4s8;s1s3s9;s3s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;s3;s4;s4;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2176607 0.4036479 0.3477184 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5447 LenP2D= 18128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.57D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -570.688391361168 -570.641671346314 0.046720014854 -570.896748007614 -0.255076661299 -570.863222758580 0.033525249033 -570.994439942217 -0.131217183636 -571.026022636071 -0.031582693854 -571.026300413305 -0.000277777234 -571.026359308310 -0.000058895005 -571.026366033465 -0.000006725155 -571.026602547006 -0.000236513541 -571.026602673340 -0.000000126334 -571.026602740805 -0.000000067466 -571.026602828908 -0.000000088102 -571.026602854297 -0.000000025389 -571.026602854992 -0.000000000695 -571.026602855012 -0.000000000020 -571.026602855015 -0.000000000004 -571.026602855 17 5.681948351193e+02 -2.809327905190e+03 9.315902413760e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931999. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.57D-15 1.08D-09 XBig12= 1.24D+02 4.25D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.57D-15 1.08D-09 XBig12= 3.07D+01 1.51D+00. 90 vectors produced by pass 2 Test12= 5.57D-15 1.08D-09 XBig12= 3.72D-02 1.65D-02. 90 vectors produced by pass 3 Test12= 5.57D-15 1.08D-09 XBig12= 1.14D-05 3.05D-04. 39 vectors produced by pass 4 Test12= 5.57D-15 1.08D-09 XBig12= 7.26D-10 2.84D-06. 3 vectors produced by pass 5 Test12= 5.57D-15 1.08D-09 XBig12= 3.02D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.668 0.695 103.240 -7.143 3.144 91.221 185.056 -9.211 173.190 -18.378 12.772 148.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1194.800S 2017-05-30T04:13:46.000+02:00 -18.72200 -14.01634 -13.98676 -13.97217 -13.95914 -9.99205 -9.96086 -9.93366 -9.90664 -9.89711 -9.88421 -9.87691 -0.93374 -0.84796 -0.80545 -0.78908 -0.78435 -0.69754 -0.67069 -0.61673 -0.59292 -0.54305 -0.52770 -0.50405 -0.47571 -0.45581 -0.43941 -0.43250 -0.41931 -0.40495 -0.40217 -0.38109 -0.37740 -0.36905 -0.35213 -0.34115 -0.33273 -0.32692 -0.31307 -0.30611 -0.29338 -0.27697 -0.27161 -0.21853 -0.20345 -0.18443 -0.17715 -0.16141 -0.01834 0.05798 0.06355 0.06731 0.07194 0.09688 0.10746 0.10854 0.12472 0.12533 0.13376 0.14065 0.14645 0.15578 0.16239 0.16989 0.17109 0.17763 0.17893 0.19068 0.19296 0.19699 0.21172 0.21753 0.22514 0.23978 0.24558 0.25434 0.26529 0.28032 0.28494 0.30355 0.31074 0.32568 0.33300 0.35206 0.35263 0.37090 0.38906 0.39268 0.40606 0.41281 0.43234 0.44879 0.45821 0.47010 0.48508 0.48674 0.49395 0.49840 0.51578 0.51797 0.52530 0.54262 0.57511 0.60640 0.63029 0.66034 0.68361 0.69158 0.70770 0.74825 0.76915 0.78831 0.80557 0.84392 0.86110 0.87905 0.91146 0.92427 0.94320 0.94939 0.95918 0.96793 0.97626 0.99170 0.99364 1.02123 1.02572 1.03676 1.07407 1.09386 1.12277 1.13958 1.14541 1.17004 1.21502 1.23312 1.25367 1.29999 1.34428 1.36384 1.41775 1.48664 1.50521 1.72683 22.42878 22.52068 22.52873 22.60168 22.65145 22.66338 22.68737 31.43681 31.47675 31.48383 31.48968 41.57840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N N N C C C C C C C H H H H H H H H H H H H H H H H H H -0.290448 -0.551503 -0.330383 -0.544434 -0.598622 -0.148805 -0.377129 -0.367865 -0.559472 -0.419922 0.234304 -0.357206 0.219239 0.183951 0.212548 0.246773 0.155123 0.236195 0.234579 0.212132 0.198275 0.260206 0.264865 0.312648 0.255404 0.265443 0.221965 0.256957 0.288013 0.287170 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N N C C C C C C C -0.290448 -0.026431 -0.017735 -0.023588 -0.023439 0.070434 0.019370 0.034031 -0.088698 -0.009516 0.234304 0.121716 0.00000 -1.01055837e+00 7.67918082e-01 5.19049040e-01 1.29668031e+02 6.95483107e-01 1.03239939e+02 -7.14314532e+00 3.14367091e+00 9.12209061e+01 -14.7948 -8.2187 0.0002 0.0004 0.0005 4.8520 10.8510 34.4668 54.6162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2183 34.0913 54.5925 59.8106 74.7264 95.5244 119.2717 154.7757 177.0039 192.4011 221.7409 234.4411 255.6247 270.0609 340.5658 368.2181 398.6031 413.1983 463.1963 491.8546 549.2236 607.6112 627.2516 631.9922 667.8628 713.6110 738.7505 806.1595 834.3112 852.9538 935.1141 958.0735 972.3001 1000.1541 1023.7238 1042.6356 1046.7706 1087.6262 1090.4876 1110.6414 1138.6349 1157.8543 1178.8619 1185.1633 1240.2754 1258.6965 1265.5236 1293.8028 1300.9446 1309.0693 1314.9997 1333.3712 1347.1178 1362.8981 1369.3504 1386.1849 1452.9579 1456.7955 1463.7255 1472.7181 1475.4089 1494.3891 1603.1711 1637.8428 1639.1307 1643.3431 2943.7404 2951.9629 2976.6162 2978.4415 2980.0567 3007.9240 3012.7486 3022.7552 3031.4319 3048.5345 3077.6528 3421.7983 3442.3339 3524.5921 3539.6866 3547.2978 3567.3362 3661.2727 4.9523 4.3663 2.8822 1.7312 3.7321 3.3328 3.0904 2.7286 1.6059 1.8134 1.2562 2.4277 1.1163 3.0358 3.0229 2.8940 2.4235 2.6943 2.0871 1.3299 2.1628 2.1396 1.4932 1.7429 1.6558 5.1332 1.1371 1.6698 2.0582 1.5978 1.6418 2.3230 1.7099 2.3982 3.0936 1.7365 1.7933 2.9476 3.4675 3.8409 1.5554 1.9041 1.3383 1.4846 1.6009 1.3643 1.3481 1.1896 1.3377 1.2701 1.3127 1.1819 1.2775 1.4301 1.3429 1.3092 1.0985 1.0861 1.1978 1.4326 1.1613 1.1609 6.3868 1.0927 1.1042 1.0881 1.0637 1.0628 1.0638 1.0580 1.0818 1.0904 1.0621 1.0996 1.1062 1.1045 1.1029 1.0446 1.0445 1.0458 1.0774 1.0964 1.0969 1.1008 0.0002 0.0030 0.0051 0.0036 0.0123 0.0179 0.0259 0.0385 0.0296 0.0396 0.0364 0.0786 0.0430 0.1305 0.2066 0.2312 0.2269 0.2710 0.2638 0.1896 0.3844 0.4654 0.3462 0.4102 0.4351 1.5401 0.3656 0.6394 0.8441 0.6849 0.8458 1.2563 0.9524 1.4134 1.9102 1.1122 1.1577 2.0544 2.4294 2.7914 1.1881 1.5040 1.0958 1.2286 1.4509 1.2735 1.2721 1.1732 1.3340 1.2824 1.3374 1.2380 1.3659 1.5651 1.4837 1.4822 1.3664 1.3581 1.5120 1.8307 1.4894 1.5275 9.6714 1.7270 1.7480 1.7312 5.4309 5.4568 5.5533 5.5298 5.6606 5.8128 5.6797 5.9195 5.9894 6.0478 6.1548 7.2059 7.2926 7.6544 7.9536 8.1283 8.2247 8.6937 2.5935 0.8856 4.7884 5.0219 1.2291 4.8953 3.1032 1.6664 39.2795 29.4927 48.1237 20.5210 52.0622 13.4791 16.2874 5.5724 4.6850 17.7949 33.7251 222.4996 24.1662 68.6531 318.5738 230.9967 110.7313 8.3581 8.6077 0.6614 2.5519 7.9246 0.2913 2.1713 3.1839 12.1672 16.7425 10.8941 4.6539 6.3450 9.1501 125.3815 52.7702 1.3824 16.5481 4.6806 35.8853 1.5509 16.8095 4.3535 5.7285 67.8335 5.5178 0.5516 9.5868 6.2047 16.1884 17.9175 15.4382 3.0441 75.0169 133.2245 50.5229 48.5206 166.0151 29.0656 56.7944 27.6509 30.4741 24.9565 35.5673 47.9504 78.4736 22.0215 25.5761 2.5331 26.6419 79.8702 27.0536 3.1451 1.6266 2.8483 22.2457 0.1064 0.1002 7.5701 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.07 0.25 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