Gaussian 09 GINC-KIMIK2031 CBGUSER 000210106 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:15,13,16,6,7,8,9,14,10,12,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.2,15.1/rA:31OO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s3;s1s6;s1s7;s3s4;s2s4;s11;s12;s5s12;s13;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27403.inp" -scrdir="/scratch/" chk=000210106.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210106 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 8 9 11 6 7 10 10 11 27 14 16 8 17 18 9 19 20 21 22 23 24 25 26 12 13 14 15 28 29 16 30 31 1.4439 1.4406 1.2195 1.4988 1.4972 1.4973 1.4876 1.4042 1.0192 1.3558 1.3595 1.5351 1.1144 1.112 1.5391 1.1117 1.1102 1.1043 1.1037 1.1042 1.1041 1.1198 1.1153 1.4953 1.3999 1.4101 1.397 1.0913 1.0991 1.4051 1.0877 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 8 6 6 7 10 10 11 14 3 3 3 8 8 17 3 3 3 9 9 19 1 1 1 6 6 21 1 1 1 7 7 23 3 3 3 4 4 25 2 2 4 11 11 13 12 12 15 5 5 12 13 13 16 5 5 15 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 7 10 10 11 27 27 16 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 4 25 26 25 26 26 4 12 12 13 14 14 15 28 28 12 29 29 16 30 30 15 31 31 112.4967 110.3906 111.6683 112.6073 119.2565 114.8458 119.3194 118.2662 108.4771 108.5958 112.6851 110.5891 109.8233 106.6654 108.1529 112.8088 108.8565 109.6276 109.7761 107.5952 110.4527 102.3393 108.9613 112.2457 111.9905 110.4014 110.702 109.0394 102.4444 111.6686 112.1329 110.4524 107.6085 113.6186 111.2947 108.6053 107.5237 107.9944 121.5345 123.4305 114.8746 121.745 119.2498 118.9642 119.0532 120.5959 120.3475 122.2522 116.6607 121.0869 118.7305 120.7814 120.4876 122.725 115.8965 121.3782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 11 11 11 27 27 27 10 10 27 27 16 16 14 14 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 4 4 11 11 14 14 11 11 13 13 12 12 28 28 13 13 30 30 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 21 22 7 23 24 8 17 18 8 17 18 9 19 20 9 19 20 4 25 26 4 25 26 3 25 26 3 25 26 2 12 2 12 12 29 15 31 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 13 14 13 14 15 28 15 28 5 29 5 29 16 30 16 30 5 31 5 31 -58.3863 -178.0685 65.0293 58.5124 -64.7163 178.2381 -59.228 -179.4683 62.5889 174.6876 54.4472 -63.4955 59.017 -62.4072 178.2419 -175.4278 63.148 -56.203 -96.3359 23.9369 146.0989 138.8051 -100.9222 21.2398 88.9312 -34.4607 -151.0837 -62.4593 174.1488 57.5258 14.5339 -169.92 164.6427 -19.8113 0.7783 -179.0201 -0.0096 179.811 57.5743 171.0876 -64.0676 176.5664 -69.9203 54.9246 -65.9778 47.5355 172.3803 -57.6361 64.0591 -171.3642 65.7348 -172.5699 -47.9933 -176.2778 -54.5826 69.9941 -124.0837 53.5638 60.4652 -121.8873 178.4016 -0.9298 0.7475 -178.5838 -178.8713 0.9184 -1.1578 178.6319 -0.029 -179.7805 179.304 -0.4475 -0.3608 179.8281 179.3914 -0.4196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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= 7148 LenP2D= 23596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.51D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00394 0.00587 0.00629 0.00784 0.00952 0.01179 0.01623 0.01676 0.01700 0.02015 0.02063 0.02084 0.02094 0.02113 0.02211 0.02604 0.03137 0.04305 0.04649 0.04966 0.05095 0.05471 0.05747 0.05990 0.06234 0.06295 0.06635 0.08446 0.08666 0.08864 0.08999 0.09643 0.10846 0.11615 0.11817 0.12885 0.13266 0.14451 0.15213 0.15959 0.15981 0.16002 0.16033 0.16138 0.18657 0.21429 0.21642 0.22023 0.22793 0.23395 0.23621 0.23816 0.25124 0.26632 0.27585 0.28935 0.29719 0.31305 0.31817 0.32133 0.32293 0.32355 0.32430 0.32531 0.32667 0.33213 0.33231 0.33245 0.33318 0.33774 0.33986 0.34227 0.34677 0.35075 0.35212 0.38275 0.38967 0.41047 0.43514 0.44465 0.44790 0.45608 0.46370 0.51577 0.52928 0.84389 RFO step: Lambda=-9.73884270D-08. 1 2 0.00098815 0.00000074 0.00000065 0.00000058 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 A56 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 2.78421 2.78105 2.40237 2.81128 2.80869 2.79230 2.77128 2.62282 1.92976 2.57658 2.58469 2.90341 2.08904 2.11100 2.90804 2.11190 2.09209 2.08281 2.10089 2.10073 2.08326 2.10167 2.09238 2.85110 2.68000 2.68513 2.66776 2.07267 2.06882 2.67197 2.06792 2.07097 1.91608 1.93306 1.97183 1.98114 2.15123 2.02842 2.10295 2.04648 1.91240 1.90303 1.93951 1.91678 1.90841 1.88347 1.90758 1.95220 1.90495 1.90070 1.91094 1.88710 1.93890 1.84122 1.91358 1.94117 1.91300 1.91481 1.94166 1.91558 1.84149 1.90960 1.93960 1.91497 1.92050 1.99424 1.87835 1.85418 1.92457 1.89189 2.13777 2.11981 2.02555 2.16996 2.05644 2.05633 2.07890 2.11797 2.08578 2.16101 2.04195 2.08021 2.07183 2.11334 2.09796 2.15171 2.02131 2.11013 -1.01333 -3.11873 1.10375 1.01638 -1.09957 3.12157 -1.00800 -3.10633 1.10293 3.03044 0.93211 -1.14181 1.00654 -1.09970 3.09601 -3.03694 1.14000 -0.94746 -1.30594 0.77789 2.87967 2.75764 -1.44173 0.66005 2.17760 0.01031 -2.03619 -0.92737 -3.09467 1.14202 0.09486 -3.05765 -3.08485 0.04582 0.00876 -3.12561 0.00419 3.13644 1.00989 3.05521 -1.10753 3.09982 -1.13805 0.98240 -1.11977 0.92555 3.04600 -1.01306 1.10639 -3.05946 1.12431 -3.03943 -0.92209 -3.09884 -0.97939 1.13795 -2.74086 0.36744 0.41153 -2.76335 3.12105 0.01473 0.01275 -3.09357 -3.12779 0.00643 -0.01728 3.11694 -0.00111 -3.13139 3.10587 -0.02441 -0.00790 -3.13969 3.12248 -0.00931 0.00000 0.00001 0.00007 -0.00004 -0.00006 -0.00006 0.00010 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00015 -0.00004 -0.00008 -0.00018 0.00002 -0.00010 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00005 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00012 0.00002 0.00017 0.00026 -0.00002 0.00013 -0.00012 -0.00003 0.00003 0.00006 -0.00003 -0.00006 0.00001 -0.00001 0.00006 -0.00001 0.00005 -0.00006 -0.00007 0.00003 0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00005 0.00000 -0.00001 0.00000 0.00010 -0.00016 0.00005 0.00001 0.00000 -0.00015 0.00015 -0.00015 0.00012 0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00009 -0.00013 -0.00010 0.00007 0.00011 0.00013 0.00013 0.00015 0.00014 -0.00038 -0.00036 -0.00037 -0.00012 -0.00008 -0.00014 0.00034 0.00038 0.00032 0.00030 0.00009 0.00017 -0.00010 -0.00031 -0.00023 -0.00011 0.00000 0.00005 -0.00006 0.00005 0.00009 -0.00014 -0.00032 -0.00019 -0.00037 -0.00011 0.00013 -0.00001 0.00008 0.00003 0.00008 0.00008 0.00009 0.00013 0.00013 0.00005 0.00010 0.00009 -0.00002 -0.00007 -0.00005 -0.00004 -0.00009 -0.00007 -0.00008 -0.00013 -0.00011 0.00024 0.00019 0.00042 0.00037 -0.00017 -0.00022 -0.00012 -0.00017 0.00022 -0.00002 0.00018 -0.00007 0.00001 0.00004 0.00006 0.00009 0.00006 -0.00004 0.00004 -0.00007 0.00000 0.00002 0.00007 -0.00010 -0.00018 -0.00021 0.00027 -0.00007 -0.00001 0.00001 -0.00002 0.00003 0.00002 0.00000 0.00007 0.00003 0.00004 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00011 0.00026 0.00011 0.00029 -0.00005 -0.00025 0.00031 0.00005 0.00011 -0.00004 0.00005 0.00004 -0.00007 -0.00009 -0.00002 0.00009 0.00003 -0.00003 0.00009 -0.00015 -0.00004 -0.00006 0.00001 0.00007 -0.00002 0.00004 -0.00004 0.00001 -0.00004 0.00016 -0.00011 0.00000 0.00003 0.00019 0.00026 -0.00010 -0.00018 -0.00022 -0.00016 0.00000 0.00017 0.00011 -0.00006 -0.00005 0.00005 0.00005 -0.00010 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00005 0.00007 0.00008 0.00005 0.00003 0.00009 -0.00010 -0.00009 0.00031 0.00021 0.00032 -0.00040 -0.00049 -0.00038 -0.00022 -0.00022 -0.00011 0.00040 0.00040 0.00051 -0.00052 -0.00050 -0.00047 -0.00123 -0.00121 -0.00118 0.00155 0.00137 0.00178 0.00122 0.00103 0.00145 -0.00007 0.00037 0.00026 0.00070 -0.00015 0.00031 -0.00014 0.00023 -0.00037 -0.00043 -0.00034 -0.00033 -0.00038 -0.00030 -0.00046 -0.00052 -0.00043 0.00010 0.00020 0.00024 0.00017 0.00027 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0.00004 0.00043 0.00036 0.00046 -0.00078 -0.00085 -0.00076 -0.00034 -0.00030 -0.00025 0.00074 0.00078 0.00082 -0.00022 -0.00041 -0.00030 -0.00133 -0.00152 -0.00140 0.00145 0.00137 0.00183 0.00116 0.00108 0.00154 -0.00021 0.00004 0.00007 0.00033 -0.00026 0.00044 -0.00015 0.00031 -0.00034 -0.00035 -0.00027 -0.00024 -0.00025 -0.00017 -0.00041 -0.00042 -0.00034 0.00008 0.00013 0.00019 0.00013 0.00018 0.00025 -0.00005 0.00000 0.00006 -0.00010 -0.00005 -0.00035 -0.00030 -0.00017 -0.00023 -0.00023 -0.00029 0.00040 -0.00031 0.00045 -0.00026 -0.00014 -0.00006 -0.00009 0.00000 0.00035 -0.00014 0.00027 -0.00022 2.78424 2.78110 2.40259 2.81113 2.80843 2.79191 2.77157 2.62266 1.92976 2.57659 2.58470 2.90343 2.08907 2.11100 2.90810 2.11192 2.09211 2.08282 2.10087 2.10073 2.08325 2.10167 2.09240 2.85106 2.68005 2.68508 2.66775 2.07264 2.06881 2.67195 2.06792 2.07096 1.91607 1.93335 1.97211 1.98168 2.15117 2.02830 2.10315 2.04650 1.91254 1.90306 1.93953 1.91676 1.90835 1.88337 1.90762 1.95227 1.90503 1.90062 1.91096 1.88698 1.93888 1.84118 1.91354 1.94126 1.91299 1.91484 1.94162 1.91557 1.84145 1.90974 1.93953 1.91498 1.92052 1.99443 1.87872 1.85392 1.92444 1.89168 2.13761 2.11965 2.02587 2.16991 2.05650 2.05631 2.07892 2.11802 2.08572 2.16100 2.04194 2.08022 2.07182 2.11336 2.09795 2.15170 2.02125 2.11020 -1.01334 -3.11882 1.10368 1.01654 -1.09955 3.12161 -1.00757 -3.10597 1.10339 3.02966 0.93126 -1.14256 1.00620 -1.10000 3.09576 -3.03620 1.14078 -0.94664 -1.30616 0.77748 2.87937 2.75631 -1.44324 0.65865 2.17905 0.01168 -2.03436 -0.92621 -3.09358 1.14356 0.09465 -3.05761 -3.08478 0.04615 0.00850 -3.12517 0.00404 3.13676 1.00955 3.05486 -1.10780 3.09958 -1.13830 0.98223 -1.12018 0.92513 3.04566 -1.01298 1.10651 -3.05927 1.12445 -3.03924 -0.92184 -3.09889 -0.97939 1.13801 -2.74096 0.36739 0.41118 -2.76365 3.12088 0.01450 0.01252 -3.09385 -3.12739 0.00612 -0.01683 3.11668 -0.00125 -3.13144 3.10579 -0.02441 -0.00755 -3.13983 3.12275 -0.00953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000016 0.003422 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.901595e-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 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 8 9 11 6 7 10 10 11 27 14 16 8 17 18 9 19 20 21 22 23 24 25 26 12 13 14 15 28 29 16 30 31 1.4733 1.4717 1.2713 1.4877 1.4863 1.4776 1.4665 1.3879 1.0212 1.3635 1.3678 1.5364 1.1055 1.1171 1.5389 1.1176 1.1071 1.1022 1.1117 1.1117 1.1024 1.1122 1.1072 1.5087 1.4182 1.4209 1.4117 1.0968 1.0948 1.4139 1.0943 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 8 6 6 7 10 10 11 14 3 3 3 8 8 17 3 3 3 9 9 19 1 1 1 6 6 21 1 1 1 7 7 23 3 3 3 4 4 25 2 2 4 11 11 13 12 12 15 5 5 12 13 13 16 5 5 15 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 7 10 10 11 27 27 16 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 4 25 26 25 26 26 4 12 12 13 14 14 15 28 28 12 29 29 16 30 30 15 31 31 109.7833 110.7563 112.9774 113.5108 123.2566 116.2197 120.4903 117.2546 109.5722 109.0357 111.126 109.8233 109.3439 107.9152 109.2965 111.8526 109.1454 108.9024 109.4889 108.123 111.0905 105.4944 109.6402 111.221 109.607 109.7107 111.2487 109.7549 105.5098 109.4118 111.1308 109.7196 110.0364 114.2616 107.6217 106.2364 110.27 108.3971 122.4855 121.456 116.0555 124.3294 117.8254 117.8189 119.1119 121.351 119.5066 123.8165 116.9952 119.1871 118.7071 121.0853 120.2044 123.2838 115.8124 120.9016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 11 11 11 27 27 27 10 10 27 27 16 16 14 14 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 4 4 11 11 14 14 11 11 13 13 12 12 28 28 13 13 30 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 21 22 7 23 24 8 17 18 8 17 18 9 19 20 9 19 20 4 25 26 4 25 26 3 25 26 3 25 26 2 12 2 12 12 29 15 31 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 13 14 13 14 15 28 15 28 5 29 5 29 16 30 16 30 5 31 5 -58.0594 -178.6902 63.2403 58.2343 -63.0006 178.8529 -57.7543 -177.9799 63.1934 173.6316 53.406 -65.4207 57.6705 -63.0083 177.3886 -174.0037 65.3175 -54.2857 -74.8246 44.5696 164.9927 158.0009 -82.6048 37.8183 124.7674 0.5907 -116.6651 -53.1347 -177.3114 65.4328 5.4351 -175.1906 -176.749 2.6253 0.5019 -179.084 0.2402 179.7048 57.8625 175.0504 -63.4566 177.6067 -65.2055 56.2875 -64.1578 53.03 174.523 -58.0441 63.3912 -175.2942 64.4183 -174.1464 -52.8318 -177.5503 -56.115 65.1996 -157.0398 21.0527 23.579 -158.3285 178.8231 0.8442 0.7305 -177.2484 -179.209 0.3684 -0.99 178.5874 -0.0635 -179.4153 177.9533 -1.3985 -0.4526 -179.8909 178.9051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:15,13,16,6,7,8,9,14,10,12,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.2,15.1/rA:31OO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s3;s1s6;s1s7;s3s4;s2s4;s11;s12;s5s12;s13;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.730731 0.000000 2.848155 3.484632 0.000000 5.195722 2.291332 2.408860 0.000000 9.171259 4.340867 6.823454 4.707907 0.000000 2.447539 3.310485 1.498763 3.261912 7.088602 0.000000 2.451896 4.909676 1.497246 3.638056 8.209703 2.460031 0.000000 1.443914 4.621296 2.461931 4.471646 8.018132 1.535087 2.878077 0.000000 1.440595 5.846258 2.458965 4.746646 9.001663 2.870884 1.539110 2.398337 0.000000 4.272808 2.796587 1.497292 1.487641 6.120124 2.478983 2.491423 3.812162 3.820231 0.000000 5.730767 1.219466 3.220686 1.404235 3.769922 3.496826 4.650246 4.703994 5.594189 2.495359 0.000000 6.786701 2.394209 4.406684 2.444234 2.422231 4.719336 5.813424 5.692984 6.607009 3.822411 1.495307 0.000000 6.735271 3.498891 4.651077 3.084083 2.812750 5.025809 5.969788 5.670280 6.501680 4.437622 2.529498 1.399895 0.000000 8.104444 3.036392 5.668328 3.534563 1.355827 5.916561 7.070471 6.976002 7.955589 4.876672 2.506973 1.410112 2.420744 0.000000 8.008509 4.691232 6.027638 4.397739 2.426517 6.385558 7.308017 6.930711 7.768661 5.800182 3.797538 2.410527 1.396977 2.761238 0.000000 9.115767 4.994659 6.957153 5.033481 1.359541 7.270477 8.296900 7.983832 8.906803 6.488032 4.246025 2.752216 2.410981 2.330767 1.405074 0.000000 3.412994 2.461941 2.133859 2.997946 6.206494 1.114382 3.419657 2.191233 3.870451 2.671374 2.788486 3.927888 4.318346 5.054896 5.641081 6.433526 0.000000 2.759182 3.614144 2.183678 3.858403 7.738684 1.112028 2.774090 2.179655 3.321956 2.804902 4.065850 5.425343 5.925651 6.491621 7.294822 8.068690 1.785840 0.000000 2.760015 5.207165 2.183592 4.204650 8.844909 2.773903 1.111686 3.326169 2.180408 2.819577 5.155938 6.462221 6.797923 7.627056 8.168239 9.065957 3.787843 2.625512 0.000000 3.404835 5.371456 2.132776 3.678861 8.259941 3.418185 1.110192 3.867601 2.181204 2.704006 4.906451 5.948331 6.047022 7.178503 7.322354 8.307438 4.248727 3.790246 1.792912 0.000000 1.996466 5.065400 3.439779 5.328614 8.573190 2.204433 3.834061 1.104306 3.283782 4.664952 5.357546 6.337904 6.364167 7.540265 7.577497 8.575202 2.626794 2.474965 4.075554 4.879056 0.000000 2.082923 4.779670 2.769162 4.465086 7.634711 2.200766 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-0.00409 0.07361 -0.01683 0.02943 -0.00836 -0.11470 -0.02706 0.00153 0.01510 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 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 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 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 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 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 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 0.85942 0.94572 0.88263 1.09751 1.30040 1.03575 0.32247 0.44700 0.21237 1.13243 0.85925 0.96914 0.84674 1.23962 1.08703 1.08775 0.41342 0.36844 0.21956 1.15951 0.83077 0.83854 0.75829 0.95343 1.03931 0.98864 0.13957 0.25226 0.14814 1.15928 0.83102 0.83455 0.70843 0.99365 1.11033 0.97791 0.17143 0.41375 0.12885 1.15977 0.83034 0.89321 0.73064 1.12198 0.93266 0.86743 0.19205 0.06277 0.20294 1.17433 0.81418 0.73349 0.62622 0.94504 0.88839 0.80268 0.16529 0.11785 0.08906 1.17434 0.81422 0.73457 0.61437 0.82172 0.90154 0.90936 0.07511 0.13596 0.17540 1.17439 0.81415 0.74737 0.59752 0.77869 0.90972 0.91114 0.08595 0.12682 0.17480 1.17439 0.81416 0.74743 0.59381 0.95647 0.88621 0.75664 0.18902 0.11662 0.07929 1.17439 0.81425 0.73802 0.66472 0.75970 0.84842 0.98337 0.03180 0.09755 0.24863 1.17446 0.81395 0.79083 0.26328 0.87662 0.78616 0.86116 0.10914 0.15690 0.05130 1.17431 0.81388 0.75702 0.42971 0.91855 0.88544 0.82445 -0.09914 -0.08749 0.10777 1.17438 0.81403 0.75717 0.52029 0.94950 0.87832 0.79564 0.16229 0.08417 0.18968 1.17441 0.81402 0.76529 0.54840 0.87670 0.89844 0.81045 0.15137 0.21518 0.19580 1.17438 0.81413 0.75836 0.49059 0.91927 0.89554 0.81152 -0.08932 0.18866 0.21798 1.17443 0.81419 0.77019 0.49256 0.96206 0.83693 0.78429 0.16703 0.13721 0.18227 0.50801 0.24113 0.51147 0.28257 0.51223 0.28398 0.51321 0.28059 0.51504 0.26737 0.51597 0.29144 0.51558 0.29241 0.51546 0.27001 0.50362 0.24397 0.51133 0.26583 0.49750 0.19382 0.51610 0.22206 0.51213 0.21713 0.51620 0.24501 0.51510 0.23869 -1.5090 0.6948 -4.2081 4.5241 -112.4861 -88.8235 -94.9978 12.9597 -1.5704 -0.3229 -13.7170 9.9456 3.7714 12.9597 -1.5704 -0.3229 36.3009 -23.0521 -22.0532 25.8654 -12.3515 -49.1227 -3.1046 -1.7425 -10.9291 -12.8423 -6237.4683 -725.6220 -526.1217 227.3272 74.8679 -59.5590 21.4766 27.3707 61.8702 -997.5289 -963.3330 -196.0024 -43.3769 -6.9231 -33.2155 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 0 206.13659999999993 AuxInfo=1/0/N:15,13,16,6,7,8,9,14,10,12,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.2,15.1/rA:31OO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s3;s1s6;s1s7;s3s4;s2s4;s11;s12;s5s12;s13;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.477154 0.000000 2.895410 4.014335 0.000000 5.197158 2.331920 2.412225 0.000000 9.543368 4.225719 7.146934 4.887528 0.000000 2.482022 4.070865 1.487663 3.056767 7.162371 0.000000 2.485051 5.202139 1.486296 3.722629 8.564359 2.447331 0.000000 1.473339 5.563820 2.470849 4.348928 8.297314 1.536418 2.876909 0.000000 1.471671 6.425469 2.467560 4.832092 9.515649 2.871301 1.538871 2.409213 0.000000 4.308778 2.881108 1.477619 1.466499 6.252810 2.472390 2.478839 3.809570 3.812915 0.000000 6.162077 1.271279 3.547644 1.387938 3.795199 3.776916 4.886626 5.161383 6.008415 2.511849 0.000000 7.178397 2.427809 4.694381 2.458094 2.456510 4.824071 6.110797 6.018620 7.075910 3.847565 1.508737 0.000000 7.169931 3.703912 4.910952 2.960621 2.844238 5.031146 6.344199 5.941767 7.070645 4.399186 2.588613 1.418197 0.000000 8.463739 2.872462 5.982266 3.712603 1.363468 6.040876 7.367485 7.290332 8.405866 4.999897 2.509303 1.420907 2.431274 0.000000 8.435366 4.846550 6.296637 4.356611 2.447984 6.350730 7.725096 7.154594 8.379473 5.805184 3.857911 2.439739 1.411715 2.768273 0.000000 9.507988 5.010570 7.252817 5.112437 1.367757 7.268237 8.694161 8.214813 9.480450 6.560414 4.285345 2.780856 2.430997 2.331919 1.413943 0.000000 3.433459 3.541238 2.123201 2.697883 6.218950 1.105470 3.401043 2.175916 3.860832 2.669930 3.139806 3.977289 4.139689 5.169464 5.404488 6.290178 0.000000 2.770298 4.035071 2.158464 3.600336 7.551563 1.117092 2.748302 2.178415 3.308404 2.800671 4.092106 5.292063 5.735152 6.356940 7.057503 7.829140 1.797135 0.000000 2.769932 5.241566 2.166699 4.220963 8.970763 2.757492 1.117571 3.315755 2.175171 2.818998 5.196701 6.556435 6.984004 7.703508 8.388339 9.245811 3.768202 2.586525 0.000000 3.433987 5.545202 2.124624 3.887916 8.766149 3.403527 1.107086 3.865241 2.174978 2.687604 5.150633 6.338947 6.555026 7.585120 7.915441 8.884788 4.229803 3.762388 1.801198 0.000000 2.062313 5.983651 3.437008 5.097196 8.620630 2.191182 3.857981 1.102174 3.334807 4.647961 5.699765 6.482431 6.417284 7.662943 7.546649 8.547225 2.564810 2.485733 4.101199 4.897269 0.000000 2.123155 5.893314 2.747228 4.361926 8.134869 2.177824 3.291601 1.111743 2.684755 4.084374 5.261902 5.903367 5.572585 7.242145 6.698778 7.876970 2.487502 3.098639 4.004427 4.083961 1.810332 0.000000 2.123092 6.730636 2.739921 4.852259 9.403326 3.283009 2.177390 2.683984 1.111658 4.082978 6.112805 7.002265 6.790453 8.389800 8.024091 9.220205 4.077714 3.995243 3.094725 2.481173 3.670098 2.477977 0.000000 2.061261 7.311640 3.434085 5.793337 10.553268 3.854129 2.192394 3.335585 1.102414 4.653987 6.975063 8.103342 8.139848 9.414012 9.456677 10.549262 4.893819 4.096128 2.478691 2.561691 4.112746 3.669921 1.810556 0.000000 4.652413 2.378036 2.184207 2.073538 6.305529 2.693003 2.986340 4.171564 4.363684 1.112156 2.540313 4.033828 4.861366 4.974536 6.241672 6.814005 2.869783 2.575618 2.910147 3.342859 4.833599 4.674180 4.847112 5.116836 0.000000 4.801992 3.579059 2.097598 2.121717 6.797095 3.392741 2.546833 4.565337 3.986341 1.107238 3.213469 4.472487 5.001769 5.565752 6.366838 7.109798 3.723891 3.696254 2.903286 2.286187 5.497963 4.775337 4.203549 4.667733 1.800041 0.000000 5.319366 3.242034 2.667555 1.021187 4.958477 3.423359 3.940152 4.453942 4.854954 2.125262 2.099403 2.612884 2.619283 3.971684 3.963622 4.922978 3.046839 4.193695 4.657119 3.984629 5.271388 4.211565 4.640456 5.844890 2.983382 2.534308 0.000000 6.360257 4.069748 4.263380 2.720847 3.940438 4.430725 5.657576 5.162032 6.229915 4.031990 2.856530 2.198375 1.096809 3.441069 2.172823 3.426048 3.622491 5.285114 6.410375 5.874666 5.709419 4.665949 5.851538 7.304824 4.682726 4.632355 2.118643 0.000000 8.732175 2.554108 6.219240 4.012021 2.100640 6.271624 7.524834 7.634906 8.678572 5.095993 2.685850 2.175936 3.424969 1.094774 3.862854 3.314502 5.482405 6.406731 7.711217 7.747889 7.984169 7.733980 8.789337 9.634869 4.849287 5.626507 4.492110 4.353864 0.000000 8.710926 5.826670 6.778120 5.060966 3.425737 6.823004 8.168434 7.428689 8.661314 6.468383 4.767864 3.441938 2.187615 3.861765 1.094295 2.180262 5.898245 7.630949 8.924678 8.344930 7.809240 6.829269 8.184383 9.738049 7.017536 7.005992 4.502771 2.517084 4.956044 0.000000 10.501488 6.067724 8.311047 6.194907 2.092158 8.299915 9.752957 9.182981 10.494651 7.647940 5.379087 3.876200 3.434283 3.306313 2.189028 1.095909 7.301767 8.874781 10.326128 9.933952 9.476424 8.795134 10.189569 11.569831 7.909531 8.180308 5.957053 4.345740 4.185052 2.527310 0.000000 1.3311232 0.2083189 0.1950991 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= 185 185 186 186 186 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 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= 7072 LenP2D= 23295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.47D-03 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.655090824185 -741.718466763233 -0.063375939047 -741.762565164860 -0.044098401627 -741.456637936992 0.305927227868 -741.851470865037 -0.394832928045 -741.877025323867 -0.025554458830 -741.878646879160 -0.001621555293 -741.878683683397 -0.000036804237 -741.878694680632 -0.000010997235 -741.878697036837 -0.000002356204 -741.878559463452 0.000137573384 -741.878559749411 -0.000000285958 -741.878559670668 0.000000078743 -741.878559887773 -0.000000217105 -741.878559907079 -0.000000019305 -741.878559907648 -0.000000000569 -741.878559907742 -0.000000000095 -741.878559907742 0.000000000001 -741.878559908 18 7.387869361687e+02 -3.874354717465e+03 1.321787315419e+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. -5.93667177e-01 2.73343969e-01 -1.65559484e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017492622 0.003213246 0.008081985 -0.009418763 -0.014035650 0.069109776 -0.007937510 -0.018203881 0.003402073 -0.004907546 -0.001761772 0.010597370 0.009697252 -0.004756154 0.003564887 0.012344050 0.009452625 0.000277975 0.003565302 0.004841412 -0.006824227 -0.000946325 -0.000597528 0.011019153 -0.008388458 -0.006575465 -0.003704565 0.006437541 0.005442821 -0.006573675 0.005501386 0.001799832 -0.064446336 -0.004641808 -0.006631553 0.003786089 -0.007362317 0.003059798 -0.004917837 0.002994327 -0.001778587 0.003027661 0.005096438 0.007387242 -0.004188470 0.005841715 0.001524358 -0.000981605 -0.006185665 -0.000616992 -0.002914313 -0.002716101 -0.002359582 -0.001273766 -0.001598862 -0.000562969 0.002819222 -0.000013332 0.001051894 0.001577377 0.007505034 0.000817202 0.001524144 0.006544662 0.002033081 -0.000544424 0.003913833 -0.000409198 -0.005697958 0.002949605 -0.002424912 -0.006644067 0.001702779 0.006082382 -0.006139210 -0.001573162 0.006858826 0.003554547 0.003288633 -0.000131074 -0.003224530 -0.003180534 0.001208946 -0.000710018 -0.000822606 0.002145849 -0.001476996 0.000819334 0.004013007 -0.002249189 -0.001016279 -0.000087205 0.000168925 0.069109776 0.011269506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.893828698006 -741.893853197096 -0.000024499090 -741.893851966070 0.000001231026 -741.893853439885 -0.000001473815 -741.893853467858 -0.000000027973 -741.893853476741 -0.000000008883 -741.893853477288 -0.000000000547 -741.893853477355 -0.000000000066 -741.893853477359 -0.000000000005 -741.893853477 9 7.383780053438e+02 -3.838355883384e+03 1.303914640008e+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. (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 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 -18.764521 -18.742366 -14.038445 -14.012158 -14.009399 -10.015829 -9.968459 -9.952192 -9.947920 -9.946980 -9.946345 -9.945552 -9.942798 -9.935011 -9.934612 -9.929038 -0.956644 -0.938365 -0.877835 -0.875905 -0.830922 -0.754981 -0.715024 -0.707148 -0.672677 -0.613558 -0.596041 -0.590230 -0.579381 -0.548391 -0.516423 -0.503067 -0.472973 -0.458453 -0.453366 -0.437834 -0.428187 -0.426018 -0.411135 -0.408165 -0.391354 -0.378521 -0.375381 -0.372316 -0.370886 -0.358981 -0.353124 -0.343822 -0.335784 -0.323748 -0.315823 -0.275312 -0.263655 -0.253585 -0.232942 -0.222252 -0.211490 -0.207544 -0.184391 -0.091999 -0.072886 -0.009002 0.042240 0.048084 0.071782 0.078924 0.089591 0.091399 0.095642 0.108369 0.112673 0.120219 0.120777 0.129111 0.137528 0.141579 0.144619 0.156024 0.158937 0.161024 0.173425 0.180110 0.184353 0.190942 0.191672 0.198785 0.206114 0.213065 0.215761 0.232745 0.237887 0.250751 0.259577 0.266242 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15.953452 15.955031 15.957737 15.957361 2.422577 2.383401 1.836975 1.978783 2.032088 1.728601 1.680811 1.501311 1.674606 1.721072 1.539256 1.591355 1.653382 1.575456 1.401300 1.221456 1.244864 1.317762 1.419800 1.524973 1.290848 1.150029 1.312775 1.351090 1.313572 1.417658 1.345963 1.392755 1.680732 1.484988 1.383318 1.395100 1.774730 1.158045 1.498105 1.337257 2.044429 1.300668 2.018617 2.163758 2.087476 2.127173 1.811852 1.694988 1.557089 2.017015 1.600735 1.746945 1.387224 1.605694 1.326707 1.211368 1.398456 1.426704 1.669658 1.344392 1.463162 1.315218 1.367979 1.323687 1.365905 1.470146 1.554436 1.372529 1.594769 1.515357 1.344525 1.558685 1.591056 1.051238 1.407785 1.448148 1.600569 1.585876 1.389579 1.349330 1.396982 1.609160 1.304059 1.924178 1.781424 1.916596 1.566774 2.081380 1.526187 1.548539 1.838856 1.855725 1.431646 2.149351 1.854152 1.920827 1.911242 2.151370 2.008006 2.234139 1.966743 2.406903 2.093379 2.348021 1.654519 2.210316 1.946845 1.868779 1.836558 2.945164 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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 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 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 1.13243 0.85934 0.95042 0.90180 1.06994 1.23739 1.09256 0.30923 0.39941 0.29288 1.13252 0.85918 0.97307 0.86266 1.27492 1.04781 1.05185 0.45261 0.31491 0.29812 1.15941 0.83089 0.83197 0.73557 0.91181 1.03548 1.06380 0.07766 0.23343 0.22368 1.15917 0.83111 0.82510 0.71173 0.97954 1.09087 1.04005 0.13666 0.36795 0.23808 1.15982 0.83028 0.89550 0.74994 1.10131 0.93016 0.87492 0.18606 0.03699 0.23574 1.17432 0.81420 0.73377 0.61143 0.93396 0.88369 0.82170 0.14401 0.11222 0.11036 1.17432 0.81423 0.73383 0.61091 0.80564 0.89360 0.93706 0.04913 0.12620 0.20469 1.17441 0.81415 0.74448 0.61456 0.74028 0.89030 0.95592 0.05872 0.12656 0.19523 1.17441 0.81415 0.74441 0.61181 0.94664 0.86525 0.77428 0.17184 0.11370 0.09614 1.17433 0.81425 0.73758 0.64538 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-0.349623 -0.314602 -0.312621 -0.324910 0.171679 0.251909 -0.278336 -0.426143 -0.191934 -0.321389 0.221035 0.207529 0.203180 0.210436 0.220844 0.187494 0.191284 0.217066 0.247643 0.222412 0.306993 0.229333 0.286433 0.234822 0.246866 0.00000 -6.41100526e-01 9.09956943e-01 -1.65205761e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6295 2.3129 -4.1991 5.0633 -112.4225 -92.2129 -95.5414 15.7068 -1.1761 2.2283 -12.3636 7.8461 4.5175 15.7068 -1.1761 2.2283 31.0147 2.3384 -13.2881 20.8442 -6.5933 -63.7006 -3.6789 3.4378 -16.2643 -8.3481 -6803.6234 -793.5149 -403.9197 334.4871 70.1110 -28.2328 32.2672 -10.2164 48.1830 -1081.7696 -1090.3289 -195.6197 -30.5619 -27.1861 -20.7507 0 -741.8938535 5.443E-9 3.67E-5 -9.1920285,5.8333547,3.3586738,11.6776349,-0.8744053,1.6566516 C01 [X(C11H15N3O2)] -0.6411005 0.9099569 -1.6520576 @ 0.000009549 -0.000000330 0.000016653 -0.000015491 -0.000044988 0.000049102 -0.000039906 -0.000095798 0.000076057 0.000095833 0.000043228 0.000011688 -0.000002723 0.000013998 -0.000014366 -0.000006517 -0.000018822 -0.000082459 0.000089560 0.000069303 0.000014617 0.000016358 0.000030377 0.000030633 -0.000015090 0.000019609 -0.000022782 -0.000176130 0.000086778 -0.000010705 0.000040874 0.000028088 -0.000103700 -0.000010201 -0.000021762 0.000050413 0.000003493 0.000016623 -0.000010105 -0.000001227 -0.000046412 -0.000051799 -0.000015672 -0.000004245 -0.000014192 0.000007112 0.000006838 0.000026528 0.000012121 -0.000005973 0.000012012 0.000008462 0.000007613 0.000014200 -0.000020051 -0.000010883 -0.000007756 -0.000008749 -0.000013068 -0.000005199 -0.000005290 -0.000003293 0.000016821 0.000002283 -0.000007657 0.000020027 -0.000010911 0.000013823 0.000013565 0.000000872 0.000004026 0.000013133 0.000018923 -0.000007913 -0.000024065 0.000024522 -0.000030124 -0.000004041 -0.000023796 -0.000014233 -0.000008155 0.000009541 -0.000001531 0.000006552 0.000000606 0.000006155 -0.000003401 0.000005138 0.000001130 -0.000000124 0.000006507 -0.000020553 -0.000009150 206.13659999999993 AuxInfo=1/0/N:15,13,16,6,7,8,9,14,10,12,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.2,15.1/rA:31OO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s3;s1s6;s1s7;s3s4;s2s4;s11;s12;s5s12;s13;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000210106 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:15,13,16,6,7,8,9,14,10,12,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.2,15.1/rA:31OO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s3;s1s6;s1s7;s3s4;s2s4;s11;s12;s5s12;s13;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16572.inp" -scrdir="/scratch/" chk=000210106-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 000210106 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000301 0.000071 0.083469 0.030968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.979337e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1054.1694030089 190 444 190 59 59 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 0 206.13659999999993 AuxInfo=1/0/N:15,13,16,6,7,8,9,14,10,12,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.2,15.1/rA:31OO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s3;s1s6;s1s7;s3s4;s2s4;s11;s12;s5s12;s13;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.477154 0.000000 2.895410 4.014335 0.000000 5.197159 2.331920 2.412225 0.000000 9.543368 4.225719 7.146935 4.887528 0.000000 2.482023 4.070864 1.487663 3.056768 7.162371 0.000000 2.485052 5.202139 1.486296 3.722630 8.564358 2.447330 0.000000 1.473340 5.563820 2.470850 4.348928 8.297313 1.536418 2.876910 0.000000 1.471671 6.425469 2.467560 4.832092 9.515649 2.871301 1.538871 2.409214 0.000000 4.308779 2.881108 1.477619 1.466499 6.252810 2.472389 2.478839 3.809570 3.812915 0.000000 6.162077 1.271279 3.547643 1.387938 3.795199 3.776915 4.886626 5.161382 6.008415 2.511849 0.000000 7.178398 2.427808 4.694382 2.458095 2.456510 4.824072 6.110797 6.018621 7.075910 3.847565 1.508737 0.000000 7.169932 3.703912 4.910952 2.960621 2.844238 5.031147 6.344199 5.941768 7.070646 4.399186 2.588613 1.418197 0.000000 8.463739 2.872461 5.982266 3.712603 1.363469 6.040876 7.367485 7.290332 8.405866 4.999897 2.509303 1.420906 2.431274 0.000000 8.435367 4.846550 6.296638 4.356611 2.447983 6.350731 7.725097 7.154594 8.379474 5.805184 3.857911 2.439739 1.411715 2.768272 0.000000 9.507988 5.010570 7.252817 5.112437 1.367756 7.268237 8.694161 8.214813 9.480451 6.560414 4.285345 2.780856 2.430996 2.331918 1.413943 0.000000 3.433459 3.541238 2.123201 2.697883 6.218950 1.105470 3.401042 2.175916 3.860832 2.669930 3.139805 3.977290 4.139689 5.169464 5.404488 6.290178 0.000000 2.770298 4.035072 2.158464 3.600337 7.551563 1.117091 2.748302 2.178415 3.308404 2.800671 4.092106 5.292063 5.735153 6.356940 7.057503 7.829140 1.797135 0.000000 2.769932 5.241566 2.166699 4.220964 8.970763 2.757492 1.117571 3.315756 2.175171 2.818999 5.196701 6.556435 6.984005 7.703508 8.388340 9.245812 3.768202 2.586525 0.000000 3.433986 5.545202 2.124624 3.887916 8.766149 3.403526 1.107085 3.865242 2.174978 2.687605 5.150633 6.338947 6.555027 7.585120 7.915441 8.884789 4.229803 3.762387 1.801198 0.000000 2.062313 5.983651 3.437008 5.097197 8.620630 2.191182 3.857981 1.102174 3.334807 4.647960 5.699765 6.482431 6.417285 7.662943 7.546649 8.547225 2.564810 2.485732 4.101199 4.897269 0.000000 2.123155 5.893314 2.747228 4.361927 8.134869 2.177824 3.291601 1.111743 2.684755 4.084374 5.261902 5.903367 5.572585 7.242145 6.698779 7.876970 2.487502 3.098638 4.004427 4.083961 1.810332 0.000000 2.123092 6.730636 2.739921 4.852259 9.403326 3.283008 2.177389 2.683985 1.111658 4.082978 6.112805 7.002265 6.790453 8.389800 8.024091 9.220205 4.077714 3.995243 3.094725 2.481173 3.670098 2.477977 0.000000 2.061261 7.311640 3.434085 5.793338 10.553268 3.854129 2.192394 3.335586 1.102414 4.653988 6.975062 8.103343 8.139849 9.414012 9.456678 10.549263 4.893819 4.096127 2.478691 2.561691 4.112746 3.669922 1.810556 0.000000 4.652414 2.378035 2.184207 2.073538 6.305529 2.693004 2.986340 4.171565 4.363685 1.112157 2.540312 4.033828 4.861366 4.974536 6.241672 6.814004 2.869784 2.575619 2.910148 3.342859 4.833600 4.674180 4.847112 5.116836 0.000000 4.801992 3.579059 2.097597 2.121718 6.797095 3.392740 2.546833 4.565337 3.986341 1.107238 3.213470 4.472488 5.001769 5.565752 6.366839 7.109799 3.723891 3.696254 2.903286 2.286187 5.497962 4.775338 4.203548 4.667733 1.800040 0.000000 5.319367 3.242034 2.667555 1.021186 4.958476 3.423359 3.940152 4.453943 4.854955 2.125261 2.099403 2.612884 2.619283 3.971683 3.963622 4.922978 3.046839 4.193695 4.657120 3.984629 5.271388 4.211566 4.640456 5.844891 2.983382 2.534309 0.000000 6.360257 4.069747 4.263380 2.720846 3.940438 4.430725 5.657576 5.162032 6.229915 4.031990 2.856529 2.198375 1.096810 3.441069 2.172823 3.426048 3.622491 5.285113 6.410376 5.874667 5.709419 4.665949 5.851538 7.304824 4.682726 4.632355 2.118643 0.000000 8.732176 2.554108 6.219240 4.012022 2.100639 6.271624 7.524835 7.634906 8.678573 5.095993 2.685851 2.175935 3.424969 1.094774 3.862853 3.314501 5.482406 6.406732 7.711218 7.747889 7.984169 7.733981 8.789338 9.634870 4.849287 5.626507 4.492110 4.353864 0.000000 8.710926 5.826669 6.778120 5.060966 3.425736 6.823004 8.168433 7.428688 8.661314 6.468383 4.767863 3.441938 2.187614 3.861765 1.094295 2.180262 5.898245 7.630949 8.924678 8.344930 7.809240 6.829269 8.184383 9.738049 7.017535 7.005992 4.502771 2.517084 4.956044 0.000000 10.501489 6.067724 8.311047 6.194907 2.092158 8.299916 9.752957 9.182981 10.494652 7.647941 5.379087 3.876200 3.434283 3.306313 2.189028 1.095909 7.301768 8.874781 10.326128 9.933953 9.476425 8.795135 10.189570 11.569831 7.909531 8.180309 5.957053 4.345741 4.185052 2.527311 0.000000 C11H15N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:15,13,16,6,7,8,9,14,10,12,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.2,15.1/rA:31OO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s3;s1s6;s1s7;s3s4;s2s4;s11;s12;s5s12;s13;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3311233 0.2083189 0.1950991 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= 7072 LenP2D= 23295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.47D-03 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.668770947191 -741.722101605259 -0.053330658067 -741.757966819453 -0.035865214195 -741.504650907516 0.253315911938 -741.875777204160 -0.371126296644 -741.891959187397 -0.016181983237 -741.893712088713 -0.001752901316 -741.893816445587 -0.000104356874 -741.893848622581 -0.000032176994 -741.893853527564 -0.000004904983 -741.893748321925 0.000105205639 -741.893748148545 0.000000173380 -741.893748535278 -0.000000386732 -741.893748585956 -0.000000050679 -741.893748630141 -0.000000044185 -741.893748631866 -0.000000001724 -741.893748631987 -0.000000000122 -741.893748632007 -0.000000000020 -741.893748631989 0.000000000018 -741.893748632 19 7.383784747072e+02 -3.838356524466e+03 1.303914898118e+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= 8.05D-15 1.04D-09 XBig12= 2.80D+02 9.71D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 9.55D+01 2.56D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 4.80D-01 7.28D-02. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 3.32D-04 2.24D-03. 61 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 6.95D-08 2.81D-05. 4 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 4.81D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 1.06D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 439 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.373 12.294 134.390 12.364 -11.626 101.285 301.876 17.435 262.976 29.513 -52.360 186.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1686.500S 2017-11-11T10:39:51.000+01:00 -18.76452 -18.74237 -14.03844 -14.01215 -14.00940 -10.01583 -9.96846 -9.95218 -9.94791 -9.94697 -9.94633 -9.94555 -9.94279 -9.93500 -9.93461 -9.92903 -0.95665 -0.93836 -0.87782 -0.87590 -0.83092 -0.75497 -0.71502 -0.70715 -0.67267 -0.61356 -0.59604 -0.59023 -0.57938 -0.54839 -0.51642 -0.50306 -0.47297 -0.45844 -0.45336 -0.43783 -0.42819 -0.42602 -0.41113 -0.40817 -0.39135 -0.37852 -0.37538 -0.37231 -0.37089 -0.35898 -0.35312 -0.34382 -0.33578 -0.32375 -0.31582 -0.27531 -0.26366 -0.25359 -0.23294 -0.22226 -0.21149 -0.20754 -0.18440 -0.09199 -0.07289 -0.00900 0.04224 0.04809 0.07178 0.07892 0.08959 0.09141 0.09563 0.10837 0.11267 0.12022 0.12076 0.12911 0.13754 0.14158 0.14462 0.15603 0.15894 0.16102 0.17343 0.18012 0.18435 0.19094 0.19166 0.19877 0.20611 0.21307 0.21576 0.23275 0.23790 0.25081 0.25958 0.26626 0.27459 0.29168 0.29791 0.30409 0.30852 0.31446 0.31801 0.32355 0.33272 0.34072 0.34950 0.35697 0.36329 0.37013 0.37441 0.38077 0.38751 0.39004 0.39957 0.40726 0.41789 0.42556 0.43195 0.43890 0.45103 0.47259 0.47830 0.49160 0.54135 0.54315 0.56018 0.57042 0.59051 0.60377 0.61657 0.62725 0.65523 0.66347 0.67680 0.70714 0.72952 0.76697 0.78969 0.81378 0.82901 0.84177 0.85547 0.87331 0.89018 0.89404 0.90344 0.91816 0.91989 0.93219 0.94191 0.96068 0.96531 0.99800 1.00678 1.04822 1.06662 1.07433 1.10730 1.12243 1.12643 1.12894 1.14590 1.16834 1.18304 1.18778 1.20900 1.23462 1.27221 1.33806 1.45294 1.46553 1.47898 1.52239 1.68570 1.70488 22.29140 22.45052 22.46481 22.53974 22.54370 22.55311 22.57600 22.60303 22.63979 22.64450 22.70361 31.48320 31.50756 31.51635 41.51663 41.55426 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.245419 -0.267634 -0.103608 -0.380211 -0.000763 -0.339641 -0.349648 -0.314566 -0.312567 -0.324952 0.171536 0.252038 -0.278325 -0.426217 -0.192021 -0.321401 0.221034 0.207495 0.203155 0.210459 0.220842 0.187464 0.191258 0.217052 0.247627 0.222471 0.306994 0.229341 0.286478 0.234848 0.246879 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 N N C C C C C C C C C C C -0.245419 -0.267634 -0.103608 -0.073217 -0.000763 0.088888 0.063965 0.093740 0.095742 0.145146 0.171536 0.252038 -0.048984 -0.139739 0.042828 -0.074522 0.00000 -6.26566949e-01 1.18825849e+00 -1.47077655e+00 1.93373367e+02 1.22937622e+01 1.34389707e+02 1.23637583e+01 -1.16259744e+01 1.01284976e+02 -17.7207 -8.1524 -1.8289 0.0006 0.0008 0.0008 19.3466 31.7151 43.5315 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 17.8461 31.6866 43.4158 46.4787 112.2811 131.7477 206.5099 213.6425 243.4170 255.5740 291.2477 322.1683 375.5388 386.3828 397.0419 422.3690 467.4034 469.1482 514.2389 582.4103 607.9200 618.7198 682.6616 702.1005 721.5510 757.6010 802.0785 820.7877 825.3500 841.4923 896.5527 932.1590 959.1803 983.4100 988.1244 995.8437 1012.3736 1023.8443 1033.0518 1053.4654 1059.9074 1083.9409 1103.5747 1118.6787 1124.9606 1152.8718 1163.8666 1189.3378 1201.3968 1227.7466 1259.8612 1268.6751 1284.9347 1294.1247 1306.5533 1327.1524 1330.1394 1342.4992 1360.7450 1369.3142 1388.6268 1403.8947 1443.7270 1449.4157 1450.9524 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