Gaussian 09 GINC-KIMIK2072 CBGUSER 000146025 EM64L-G09RevD.01 21-Jul-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 236.13939999999985 1 1 AuxInfo=1/0/N:18,17,11,14,7,8,10,15,9,13,12,16,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33OOOO1NNCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;s7;s9;s9;s2s10;s3s12;s11s13;s5;s1s4s15;s2;s3;s7;s7;s8;s8;s10;s11;s14;s15;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8369.inp" -scrdir="/scratch/" chk=000146025.chk nprocshared=4 mem=3GB #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 000146025 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 17 17 17 18 18 18 6 16 12 17 13 18 16 6 8 15 27 8 9 19 20 21 22 10 11 12 23 14 24 13 14 25 16 26 28 29 30 31 32 33 1.4694 1.3605 1.3622 1.4264 1.3622 1.4262 1.2111 1.4514 1.4651 1.2716 1.0196 1.5287 1.4913 1.0988 1.0988 1.0961 1.0964 1.3948 1.3949 1.3949 1.0874 1.395 1.0869 1.3949 1.3948 1.0866 1.4867 1.0943 1.0947 1.0946 1.0934 1.0946 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 12 13 6 6 8 1 1 5 8 8 8 9 9 19 5 5 5 7 7 21 7 7 10 9 9 12 9 9 14 2 2 10 3 3 12 11 11 13 5 5 16 1 1 4 2 2 2 28 28 29 3 3 3 31 31 32 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 17 18 8 15 15 5 27 27 9 19 20 19 20 20 7 21 22 21 22 22 10 11 11 12 23 23 14 24 24 10 13 13 12 14 14 13 25 25 16 26 26 4 15 15 28 29 30 29 30 30 31 32 33 32 33 33 107.0511 117.0277 117.0245 121.9063 109.039 129.007 106.1838 101.2791 109.7001 111.8855 110.3242 110.4682 109.5907 109.3893 104.95 109.6863 108.0767 107.8711 112.0097 111.1967 107.8566 120.0175 119.9862 119.9963 120.0086 120.2982 119.6932 119.9926 120.7114 119.2959 119.4525 120.5471 120.0004 120.5573 119.4483 119.9944 120.0077 119.6042 120.3881 110.9376 126.3811 122.6812 129.2251 106.7261 124.0464 110.4933 110.6194 108.2571 110.0959 108.659 108.6526 110.5009 110.6286 108.2561 110.0863 108.6557 108.6496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 6 6 17 17 12 12 12 18 18 13 13 13 8 8 15 15 6 6 6 15 15 15 6 6 8 8 9 9 9 19 19 19 20 20 20 8 8 19 19 20 20 7 7 11 11 7 7 10 10 9 9 23 23 9 9 24 24 2 2 10 10 3 3 12 12 5 5 26 26 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 6 6 16 16 12 12 17 17 17 13 13 18 18 18 6 6 6 6 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 5 27 4 15 10 13 28 29 30 12 14 31 32 33 1 27 1 27 7 21 22 7 21 22 16 26 16 26 5 21 22 5 21 22 5 21 22 10 11 10 11 10 11 12 23 12 23 14 24 14 24 2 13 2 13 13 25 13 25 3 14 3 14 11 25 11 25 1 4 1 4 2.5059 -112.0639 178.7627 -1.7933 -90.005 90.0017 61.5074 -60.6699 -179.6141 90.0082 -89.9972 61.5797 -60.5969 -179.5422 179.9881 -71.3348 -2.3119 106.3653 87.1921 -35.184 -151.553 -90.0097 147.6142 31.2452 1.2449 -178.674 178.7322 -1.1867 -178.8248 -58.8194 61.9445 58.8911 178.8965 -60.3397 -56.6965 63.3088 -175.9273 89.9993 -90.0075 -147.2984 32.6948 -32.7445 147.2487 179.9819 -0.0875 -0.0113 179.9193 -179.9914 0.1362 0.0018 -179.8706 -179.9861 0.0071 0.0829 -179.9238 0.0118 -179.9224 179.886 -0.0482 -0.0058 179.9996 -179.999 0.0065 179.9895 -0.0768 -0.0159 179.9178 0.3826 179.8628 -179.695 -0.2147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8097 LenP2D= 26245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.64D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00233 0.00440 0.00481 0.01057 0.01091 0.01395 0.01538 0.01658 0.01846 0.02019 0.02142 0.02156 0.02158 0.02166 0.02167 0.02208 0.02280 0.02587 0.03622 0.04163 0.04285 0.04575 0.05380 0.05558 0.05637 0.08403 0.09225 0.10193 0.10297 0.10790 0.10882 0.11668 0.12423 0.12547 0.12919 0.15393 0.15771 0.15858 0.15958 0.15996 0.16021 0.16049 0.16170 0.16415 0.18522 0.21376 0.22053 0.22231 0.22499 0.23278 0.23616 0.23917 0.24607 0.24994 0.25240 0.25443 0.27312 0.27979 0.30578 0.31310 0.32886 0.33415 0.33807 0.33852 0.34093 0.34116 0.34242 0.34282 0.34326 0.34393 0.34415 0.34444 0.34948 0.35143 0.35199 0.35319 0.35637 0.35966 0.37896 0.41288 0.42040 0.42381 0.43983 0.44461 0.46284 0.46827 0.48415 0.49453 0.52009 0.53881 0.70776 0.98840 RFO step: Lambda=-1.66770469D-08. 1 2 0.00117665 0.00000074 0.00000050 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.70104 2.92382 2.64782 2.81614 2.62697 2.82042 2.30782 2.65698 2.80134 2.53602 1.95967 2.97768 2.85998 2.08741 2.09245 2.08420 2.08136 2.67839 2.69161 2.66250 2.07239 2.65466 2.07162 2.71803 2.68093 2.06709 2.75109 2.05383 2.08763 2.08610 2.07665 2.08606 2.08199 2.07614 1.85485 2.02825 2.06980 2.07906 1.93989 2.26397 1.88444 1.94926 2.02793 1.91078 1.89523 1.90546 1.93449 1.92941 1.88785 1.96039 1.88108 1.86869 1.92992 1.92566 1.89573 2.10579 2.10007 2.07628 2.11584 2.12483 2.04251 2.10151 2.09738 2.08327 2.05463 2.14528 2.08238 2.16387 2.03809 2.08036 2.10558 2.12141 2.05517 1.94286 2.14550 2.19434 2.11042 1.78901 2.38375 1.91002 1.94667 1.83391 1.91930 1.92209 1.93027 1.88961 1.94974 1.83235 1.92459 1.92228 1.94271 -0.14903 -2.39921 -3.04829 0.09043 -2.10167 1.08560 1.17250 -0.95520 -3.04724 0.90851 -2.27795 1.30684 -0.81566 -2.92340 -2.96071 -0.75585 0.15839 2.36325 1.36909 -0.76105 -2.79765 -1.74523 2.40782 0.37121 -0.09838 3.01141 3.01766 -0.15573 3.06336 -1.11769 0.97989 0.94915 3.05129 -1.13431 -1.10550 0.99663 3.09422 1.42928 -1.66267 -2.76363 0.42760 -0.67049 2.52074 -3.12400 0.02226 -0.03138 3.11488 -3.13436 -0.04190 0.05604 -3.13468 3.14054 -0.04503 -0.00551 3.09210 -0.00319 3.08852 -3.09605 -0.00434 0.00486 -3.09085 -3.09036 0.09712 3.11061 0.01706 -0.07360 3.11603 0.00223 3.14023 -3.10648 0.03152 0.00000 0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00043 -0.00008 0.00010 0.00008 0.00006 -0.00005 -0.00011 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00007 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00013 -0.00022 0.00005 0.00001 -0.00006 0.00010 0.00016 0.00015 -0.00003 -0.00001 0.00001 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00006 -0.00003 -0.00012 0.00009 0.00004 0.00000 -0.00002 0.00002 0.00006 -0.00002 -0.00004 -0.00003 -0.00010 0.00013 -0.00012 -0.00002 0.00000 0.00008 0.00000 0.00005 0.00001 -0.00006 0.00002 0.00005 0.00001 -0.00005 0.00001 -0.00037 -0.00001 -0.00001 -0.00077 -0.00062 0.00140 0.00140 0.00135 0.00078 0.00084 -0.00020 -0.00024 -0.00017 0.00004 0.00045 0.00000 0.00041 0.00045 0.00044 0.00045 0.00050 0.00049 0.00049 0.00001 0.00000 -0.00004 -0.00004 0.00011 0.00012 0.00010 0.00008 0.00009 0.00007 0.00010 0.00010 0.00009 0.00099 0.00103 0.00099 0.00103 0.00099 0.00104 0.00006 0.00007 0.00002 0.00002 -0.00007 -0.00012 -0.00002 -0.00007 0.00017 0.00002 0.00016 0.00002 -0.00001 0.00000 0.00004 0.00005 -0.00015 -0.00021 0.00001 -0.00005 0.00000 -0.00002 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00004 0.00003 0.00001 0.00005 0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00007 -0.00007 0.00004 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00005 -0.00005 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00007 0.00005 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00007 -0.00006 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00006 0.00002 0.00002 -0.00002 0.00005 0.00005 0.00002 -0.00001 -0.00027 -0.00038 -0.00003 -0.00003 -0.00003 0.00053 0.00043 -0.00066 -0.00071 -0.00065 -0.00006 -0.00004 -0.00006 -0.00004 -0.00009 -0.00005 -0.00001 -0.00009 -0.00006 -0.00001 0.00006 0.00008 0.00006 0.00008 0.00004 0.00001 -0.00003 0.00001 -0.00002 -0.00006 0.00000 -0.00003 -0.00007 0.00003 -0.00001 0.00007 0.00003 0.00006 0.00002 -0.00002 -0.00005 0.00002 -0.00001 -0.00003 0.00009 -0.00007 0.00005 -0.00009 0.00001 -0.00006 0.00004 0.00009 0.00010 -0.00003 -0.00002 0.00001 0.00011 -0.00010 0.00000 0.00004 0.00003 -0.00005 -0.00006 -0.00003 -0.00007 -0.00005 -0.00009 -0.00013 0.00044 -0.00010 0.00006 0.00012 0.00009 -0.00004 -0.00007 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00005 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00009 0.00020 -0.00029 0.00009 0.00001 -0.00010 0.00012 0.00017 0.00012 0.00001 0.00000 -0.00002 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00005 0.00000 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00020 0.00014 0.00006 -0.00003 0.00001 0.00001 0.00005 0.00005 -0.00010 -0.00005 -0.00008 0.00013 -0.00010 -0.00003 0.00001 0.00007 0.00000 0.00004 0.00005 -0.00006 -0.00003 0.00007 0.00004 -0.00007 0.00006 -0.00032 0.00002 -0.00002 -0.00104 -0.00099 0.00137 0.00136 0.00133 0.00131 0.00126 -0.00087 -0.00095 -0.00082 -0.00003 0.00040 -0.00007 0.00036 0.00036 0.00038 0.00043 0.00041 0.00043 0.00048 0.00007 0.00008 0.00003 0.00004 0.00015 0.00013 0.00007 0.00009 0.00007 0.00001 0.00010 0.00008 0.00002 0.00102 0.00102 0.00106 0.00106 0.00106 0.00106 0.00004 0.00002 0.00004 0.00001 -0.00010 -0.00003 -0.00010 -0.00003 0.00008 0.00004 0.00010 0.00006 0.00008 0.00010 0.00001 0.00004 -0.00014 -0.00010 -0.00009 -0.00005 0.00004 0.00002 -0.00001 -0.00003 -0.00003 -0.00008 -0.00004 -0.00009 2.70091 2.92426 2.64772 2.81620 2.62709 2.82051 2.30778 2.65692 2.80135 2.53602 1.95967 2.97766 2.86000 2.08742 2.09244 2.08421 2.08136 2.67837 2.69164 2.66254 2.07238 2.65467 2.07163 2.71803 2.68090 2.06710 2.75106 2.05383 2.08762 2.08608 2.07665 2.08606 2.08201 2.07615 1.85477 2.02845 2.06951 2.07915 1.93990 2.26387 1.88455 1.94943 2.02805 1.91080 1.89523 1.90544 1.93453 1.92937 1.88785 1.96040 1.88107 1.86873 1.92990 1.92569 1.89567 2.10579 2.10003 2.07632 2.11582 2.12481 2.04255 2.10149 2.09738 2.08328 2.05462 2.14532 2.08235 2.16368 2.03823 2.08042 2.10555 2.12142 2.05518 1.94291 2.14555 2.19424 2.11037 1.78893 2.38388 1.90992 1.94665 1.83391 1.91937 1.92209 1.93031 1.88966 1.94968 1.83232 1.92466 1.92232 1.94264 -0.14897 -2.39954 -3.04827 0.09040 -2.10271 1.08461 1.17387 -0.95383 -3.04592 0.90982 -2.27668 1.30597 -0.81662 -2.92422 -2.96074 -0.75544 0.15832 2.36362 1.36945 -0.76066 -2.79722 -1.74483 2.40825 0.37169 -0.09831 3.01149 3.01769 -0.15570 3.06351 -1.11757 0.97996 0.94924 3.05135 -1.13430 -1.10540 0.99671 3.09424 1.43030 -1.66165 -2.76257 0.42866 -0.66943 2.52181 -3.12396 0.02228 -0.03134 3.11489 -3.13446 -0.04193 0.05595 -3.13471 3.14062 -0.04500 -0.00541 3.09216 -0.00311 3.08862 -3.09603 -0.00430 0.00472 -3.09095 -3.09045 0.09707 3.11065 0.01707 -0.07360 3.11600 0.00221 3.14016 -3.10652 0.03143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.004009 0.001177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.215485e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 17 17 17 18 18 18 6 16 12 17 13 18 16 6 8 15 27 8 9 19 20 21 22 10 11 12 23 14 24 13 14 25 16 26 28 29 30 31 32 33 1.4293 1.5472 1.4012 1.4902 1.3901 1.4925 1.2212 1.406 1.4824 1.342 1.037 1.5757 1.5134 1.1046 1.1073 1.1029 1.1014 1.4173 1.4243 1.4089 1.0967 1.4048 1.0963 1.4383 1.4187 1.0939 1.4558 1.0868 1.1047 1.1039 1.0989 1.1039 1.1017 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 12 13 6 6 8 1 1 5 8 8 8 9 9 19 5 5 5 7 7 21 7 7 10 9 9 12 9 9 14 2 2 10 3 3 12 11 11 13 5 5 16 1 1 4 2 2 2 28 28 29 3 3 3 31 31 32 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 17 18 8 15 15 5 27 27 9 19 20 19 20 20 7 21 22 21 22 22 10 11 11 12 23 23 14 24 24 10 13 13 12 14 14 13 25 25 16 26 26 4 15 15 28 29 30 29 30 30 31 32 33 32 33 33 106.2753 116.2102 118.5908 119.1214 111.1474 129.7158 107.9702 111.6843 116.1918 109.4799 108.5887 109.1749 110.838 110.547 108.1656 112.3223 107.778 107.0679 110.5761 110.3321 108.6173 120.6529 120.3249 118.9623 121.2288 121.7436 117.0271 120.4074 120.1708 119.3626 117.7219 122.9156 119.3116 123.9808 116.7742 119.1961 120.6408 121.5478 117.7523 111.3175 122.9283 125.7263 120.9183 102.5025 136.5789 109.4361 111.5362 105.0752 109.9676 110.1276 110.5964 108.2666 111.7118 104.9862 110.2711 110.1386 111.3091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 6 6 17 17 12 12 12 18 18 13 13 13 8 8 15 15 6 6 6 15 15 15 6 6 8 8 9 9 9 19 19 19 20 20 20 8 8 19 19 20 20 7 7 11 11 7 7 10 10 9 9 23 23 9 9 24 24 2 2 10 10 3 3 12 12 5 5 26 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 6 6 16 16 12 12 17 17 17 13 13 18 18 18 6 6 6 6 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 5 27 4 15 10 13 28 29 30 12 14 31 32 33 1 27 1 27 7 21 22 7 21 22 16 26 16 26 5 21 22 5 21 22 5 21 22 10 11 10 11 10 11 12 23 12 23 14 24 14 24 2 13 2 13 13 25 13 25 3 14 3 14 11 25 11 25 1 4 1 -8.5387 -137.4649 -174.6541 5.181 -120.4167 62.2006 67.1792 -54.7289 -174.5943 52.0538 -130.5169 74.8761 -46.7341 -167.4987 -169.6363 -43.3068 9.0749 135.4045 78.4429 -43.6048 -160.2937 -99.9945 137.9578 21.2689 -5.6369 172.5409 172.8994 -8.9228 175.5175 -64.0391 56.1437 54.3825 174.8259 -64.9913 -63.3405 57.1029 177.2857 81.8917 -95.264 -158.3444 24.4999 -38.4163 144.428 -178.9921 1.2754 -1.7981 178.4693 -179.5855 -2.4006 3.2111 -179.604 179.9395 -2.5802 -0.3158 177.1644 -0.1829 176.9589 -177.3904 -0.2486 0.2782 -177.0927 -177.0647 5.5644 178.225 0.9773 -4.2168 178.5355 0.1279 179.9221 -177.9881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:18,17,11,14,7,8,10,15,9,13,12,16,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33OOOO1NNCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;s7;s9;s9;s2s10;s3s12;s11s13;s5;s1s4s15;s2;s3;s7;s7;s8;s8;s10;s11;s14;s15;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.669953 0.000000 9.959916 2.779738 0.000000 2.324171 10.199068 10.994101 0.000000 2.335507 6.854598 7.797138 3.414792 0.000000 1.469434 7.231493 8.611628 3.468262 1.451379 0.000000 4.468765 4.881090 5.643295 5.486901 2.447988 3.311081 0.000000 3.740797 5.568847 6.373248 4.805630 1.465108 2.549669 1.528748 0.000000 5.891309 3.655348 4.152049 6.921497 3.779116 4.632637 1.491252 2.502094 0.000000 6.512084 2.381176 3.663947 7.878764 4.591075 5.126649 2.500093 3.329011 1.394816 0.000000 6.838604 4.152017 3.655421 7.507434 4.605564 5.695033 2.499797 3.328759 1.394929 2.415946 0.000000 7.884528 1.362232 2.394395 9.203150 5.899523 6.486575 3.781868 4.552493 2.416056 1.394884 2.789827 0.000000 8.615453 2.394316 1.362183 9.651650 6.460268 7.283453 4.281161 5.054339 2.789908 2.415989 2.416185 1.394854 0.000000 8.156327 3.663834 2.381053 8.887392 5.910815 6.944545 3.781690 4.552278 2.416070 2.789610 1.395012 2.415886 1.394850 0.000000 2.285942 7.961827 8.648247 2.386013 1.271578 2.219795 3.283228 2.471569 4.637846 5.638877 5.218280 6.914196 7.316317 6.575718 0.000000 1.360537 9.058056 9.984811 1.211095 2.275573 2.276562 4.455153 3.716270 5.895712 6.769312 6.604152 8.108250 8.637173 7.970931 1.486682 0.000000 9.006392 1.426356 3.404842 10.634724 7.227781 7.537949 5.592472 5.934824 4.456473 3.218661 4.965572 2.378250 3.232993 4.466687 8.388257 9.464204 0.000000 10.823881 3.404871 1.426242 11.832542 8.731492 9.506594 6.418204 7.369406 4.965327 4.466708 4.456214 3.233009 2.378070 3.218345 9.549161 10.849245 4.275716 0.000000 4.588249 5.686540 6.098125 5.171718 2.697212 3.712162 1.098847 2.170593 2.128421 3.342935 2.638909 4.500482 4.763281 4.005437 3.118010 4.303200 6.513614 6.751157 0.000000 4.235155 4.895086 6.098751 5.559169 2.682293 3.059920 1.098824 2.172398 2.125852 2.636130 3.340586 4.002359 4.760203 4.497729 3.610737 4.487850 5.664443 6.752812 1.742946 0.000000 4.031718 5.143660 6.270498 5.451862 2.084353 2.668712 2.189615 1.096086 2.778202 3.157939 3.764621 4.322204 5.013604 4.783360 3.254219 4.298409 5.291994 7.352103 3.094551 2.559791 0.000000 4.379443 5.933556 6.296095 5.018400 2.081957 3.386137 2.179736 1.096404 2.790123 3.790678 3.163738 4.814540 5.040388 4.338123 2.659354 4.071943 6.233369 7.370396 2.527005 3.088283 1.772147 0.000000 6.106111 2.614525 4.542627 7.732034 4.465098 4.689438 2.712410 3.401645 2.158305 1.087388 3.403407 2.151930 3.399346 3.876986 5.622458 6.573169 3.286232 5.279769 3.678672 2.453052 3.029530 4.108805 0.000000 6.719640 5.238842 4.525766 7.050179 4.498783 5.747586 2.718890 3.407613 2.162333 3.405636 1.086863 3.876629 3.396293 2.147355 4.852256 6.274024 6.022231 5.259300 2.462979 3.683712 4.087256 3.024156 4.308433 0.000000 8.946748 4.548771 2.626044 9.469331 6.669447 7.805092 4.648850 5.351845 3.398135 3.876221 2.150468 3.403234 2.158657 1.086630 7.198947 8.634128 5.285815 3.298462 4.701569 5.438793 5.664045 4.971128 4.963602 2.463639 0.000000 3.323070 8.253795 8.584589 2.756844 2.113077 3.287414 3.547978 2.854534 4.749552 5.921153 5.035148 7.096334 7.290694 6.375823 1.094290 2.272573 8.722532 9.476212 3.144499 4.112238 3.779534 2.649015 6.095885 4.463262 6.852132 0.000000 1.945485 6.950805 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7.420766 4.581873 6.026196 4.483690 9.874163 8.754221 3.812648 2.512960 2.980645 1.809739 0.000000 11.845606 3.846140 2.069448 13.193954 9.842982 10.526895 7.607694 8.389433 6.110749 5.399906 5.682247 4.030969 3.332905 4.397835 10.783172 12.057985 3.772271 1.098648 8.098074 7.934007 8.230862 8.279455 6.075217 6.536800 4.416461 10.696069 10.153545 4.730385 2.993047 4.052065 1.805747 1.816753 0.000000 1.3013487 0.1329773 0.1250152 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8019 LenP2D= 25998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.43D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 197 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -874.771342552125 -871.576986534489 3.194356017636 -872.500691399639 -0.923704865150 -870.539855388952 1.960836010687 -874.990295244861 -4.450439855908 -873.776441102693 1.213854142168 -875.096852698099 -1.320411595406 -875.143493160388 -0.046640462289 -875.151682679924 -0.008189519536 -875.152690885306 -0.001008205382 -875.151711340500 0.000979544806 -875.153451922574 -0.001740582074 -875.153583901318 -0.000131978744 -875.153588541654 -0.000004640336 -875.153589228150 -0.000000686497 -875.153598704294 -0.000009476144 -875.153598678190 0.000000026105 -875.153594144616 0.000004533574 -875.153598818542 -0.000004673926 -875.153599013147 -0.000000194605 -875.153599016583 -0.000000003437 -875.153599016780 -0.000000000197 -875.153599016910 -0.000000000130 -875.153599016899 0.000000000011 -875.153599017 24 8.726682114188e+02 -4.555542497759e+03 1.542973803600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68817493e+00 2.99355881e-01 9.39821876e-02 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006490265 -0.042833825 -0.009879457 0.015093420 -0.005323537 -0.029577551 0.007712188 -0.007236461 0.029959818 -0.040107789 0.008011820 -0.005053072 0.020664407 -0.025953322 -0.002732474 0.003574738 -0.022229058 0.013629600 0.002432939 0.004002464 -0.020055186 -0.000966265 -0.009058721 0.005195013 -0.010085051 -0.003660592 -0.004282689 -0.003609980 -0.006180996 0.001011080 0.003016675 0.013086259 0.007289960 -0.014523153 -0.013075552 -0.000817811 0.004419068 0.015983546 0.000383562 -0.007620355 0.014165908 0.002237620 -0.037015750 0.050560725 0.007766426 0.016362030 0.055923977 0.016317806 0.006256685 -0.012855098 0.016233356 0.016893076 0.003188065 -0.016833279 -0.003976314 0.005698570 0.002048187 -0.001446916 -0.006625296 -0.002007053 0.001658529 -0.004276130 0.000109418 -0.001310466 0.002947708 0.002775227 0.000591860 -0.006289939 -0.002616911 -0.004021927 0.005410599 -0.000122468 0.005246355 0.003035624 0.001446293 0.000243643 -0.005440992 0.003231165 0.015333026 -0.010974818 -0.016384161 -0.007744746 -0.003744530 0.004667627 0.002961739 0.003245223 0.006971878 0.002539954 -0.002147848 -0.003703181 -0.001683152 0.007644109 -0.004436607 -0.000269615 -0.004515277 -0.006767425 0.002890882 -0.000482602 0.003995288 0.055923977 0.014027742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -875.194610014000 -875.194716696380 -0.000106682380 -875.193826677255 0.000890019125 -875.194611061605 -0.000784384349 -875.194715957356 -0.000104895751 -875.194722564134 -0.000006606778 -875.194824678659 -0.000102114525 -875.194824818988 -0.000000140329 -875.194823176362 0.000001642626 -875.194824351194 -0.000001174832 -875.194824902370 -0.000000551177 -875.194824916113 -0.000000013743 -875.194824917359 -0.000000001246 -875.194824917404 -0.000000000045 -875.194824917434 -0.000000000030 -875.194824917414 0.000000000020 -875.194824917 16 8.712763244933e+02 -4.516443488762e+03 1.524586988389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.020254 -18.944562 -18.906369 -18.898016 -14.324473 -14.309734 -10.206443 -10.161184 -10.137170 -10.092073 -10.088632 -10.077372 -10.056638 -10.046145 -10.044344 -10.037607 -10.035830 -10.030771 -1.253929 -1.153736 -1.109266 -1.086873 -1.065746 -0.969542 -0.925250 -0.898182 -0.837325 -0.808825 -0.790313 -0.777505 -0.757747 -0.741803 -0.721636 -0.700278 -0.680166 -0.654524 -0.652011 -0.630061 -0.608013 -0.596569 -0.589459 -0.564882 -0.562069 -0.549650 -0.546114 -0.538152 -0.528308 -0.522490 -0.514941 -0.511439 -0.509295 -0.496602 -0.489645 -0.484206 -0.478653 -0.466281 -0.449754 -0.446241 -0.417343 -0.414343 -0.404686 -0.398998 -0.377747 -0.353941 -0.329483 -0.317479 -0.305018 -0.187621 -0.173170 -0.167041 -0.163408 -0.143167 -0.116198 -0.111042 -0.085572 -0.073342 -0.058328 -0.054218 -0.050964 -0.040349 -0.035656 -0.019582 -0.005258 0.002294 0.010332 0.018190 0.028711 0.030074 0.034223 0.037671 0.043883 0.057247 0.062803 0.065656 0.071873 0.078010 0.084627 0.087536 0.095499 0.102379 0.117051 0.122319 0.129041 0.133865 0.138399 0.155736 0.158570 0.161850 0.169596 0.179672 0.185764 0.194704 0.198346 0.207370 0.212860 0.216700 0.222626 0.233599 0.247227 0.248533 0.253133 0.262793 0.272811 0.277533 0.279298 0.283106 0.295095 0.309868 0.322908 0.332208 0.335025 0.352026 0.361350 0.372597 0.397948 0.402691 0.412998 0.420140 0.446821 0.469677 0.479441 0.504809 0.510031 0.521045 0.530234 0.551693 0.575165 0.593421 0.599013 0.611259 0.622961 0.635290 0.655295 0.673819 0.687049 0.697144 0.716530 0.734192 0.741859 0.764634 0.776402 0.789440 0.808388 0.811967 0.826725 0.837475 0.850453 0.889174 0.902535 0.910028 0.922999 0.935558 0.947253 0.981371 0.982895 1.002443 1.012123 1.033355 1.047450 1.053111 1.073420 1.080490 1.098454 1.117632 1.191806 1.225282 1.261336 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13281 0.85874 0.99462 0.93093 0.90070 1.15133 1.23212 0.19314 0.34019 0.41213 1.13233 0.85941 0.94092 0.91613 1.21855 1.10920 1.09916 0.36381 0.30551 0.34780 1.13233 0.85940 0.94364 0.90826 0.96969 1.31197 1.14331 0.16479 0.44583 0.38268 1.13264 0.85896 0.99718 0.84438 1.08813 1.13011 1.12739 0.19460 0.34452 0.36300 1.15940 0.83084 0.86325 0.64972 1.02906 0.95554 1.03305 0.08198 0.12148 0.24044 1.15967 0.83059 0.88717 0.76859 0.82222 1.05680 1.04316 0.06152 0.25929 0.20694 1.17428 0.81414 0.72445 0.71311 0.88226 0.93584 0.85404 0.11549 0.24900 0.11702 1.17439 0.81412 0.74466 0.66999 0.68370 0.99356 0.94538 0.00623 0.23900 0.12866 1.17436 0.81403 0.75167 0.39401 0.86915 0.91286 0.80846 -0.16515 -0.28557 0.17005 1.17434 0.81397 0.74705 0.58550 0.90179 0.92781 0.80033 0.13635 0.17519 0.24117 1.17439 0.81406 0.75159 0.56637 0.92115 0.91393 0.77812 0.14179 0.10354 0.22886 1.17442 0.81394 0.76917 0.32822 0.89271 0.81259 0.83082 -0.02884 -0.00559 0.18169 1.17445 0.81393 0.77300 0.34558 0.78590 0.93079 0.81090 -0.03194 0.00853 0.18850 1.17438 0.81403 0.75411 0.56248 0.91566 0.92284 0.77907 0.03458 0.14623 0.21696 1.17431 0.81437 0.77436 0.46408 0.85082 0.87828 0.87826 0.03594 0.12519 0.17967 1.17461 0.81409 0.80782 0.24430 0.91153 0.76692 0.78581 0.05944 0.09711 0.13587 1.17438 0.81430 0.74863 0.70603 0.91378 0.94291 0.76725 0.17702 0.17624 0.10691 1.17438 0.81429 0.74989 0.71209 0.82122 0.96874 0.83601 0.12893 0.18084 0.14292 0.50983 0.23474 0.51124 0.26017 0.50503 0.19602 0.50571 0.21119 0.50954 0.22860 0.51360 0.23945 0.50727 0.21598 0.49496 0.16692 0.47417 0.15424 0.51189 0.25511 0.51101 0.23274 0.51119 0.23037 0.51019 0.24098 0.50924 0.22386 0.51100 0.23154 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.146712 -0.292820 -0.261902 -0.080921 0.035218 -0.095938 -0.579637 -0.399700 0.556125 -0.503492 -0.393794 0.230865 0.200356 -0.320347 -0.175281 0.202509 -0.527458 -0.529307 0.255426 0.228596 0.298947 0.283100 0.261860 0.246953 0.276749 0.338127 0.371590 0.233005 0.256255 0.258441 0.248829 0.266899 0.257455 1.00000 -5.68288631e-01 -8.80550158e-02 2.52487236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4444 -0.2238 0.6418 1.5964 -59.0992 -91.7888 -97.7909 -4.2200 -2.1567 0.5996 23.7938 -8.8958 -14.8980 -4.2200 -2.1567 0.5996 290.3189 -5.6231 4.1953 10.5484 -28.3996 3.1719 -24.9639 -7.8201 10.7749 -31.9430 -8597.9811 -814.1724 -295.4230 19.7719 -169.9685 19.6438 -15.6628 -4.4447 -11.7578 -1538.4590 -1463.1346 -185.3969 -65.9849 34.4126 14.8337 0 -875.1948249 3.014E-9 1.273E-5 17.6900802,-6.61381,-11.0762702,-3.1374308,-1.6034275,0.4458133 C01 [X(C12H15N2O4)] -0.5787567 -0.1042919 0.2859928 @ 0.000007307 -0.000036612 -0.000025342 -0.000015907 0.000014901 0.000017473 0.000009611 -0.000010956 0.000042240 0.000004275 -0.000005823 0.000002388 0.000002987 0.000003484 -0.000001922 -0.000023679 -0.000001145 0.000003779 -0.000000835 0.000003466 0.000005613 -0.000017299 0.000016992 -0.000003208 0.000001837 -0.000023822 -0.000003683 -0.000012763 0.000005556 -0.000006292 0.000010093 0.000014339 0.000001168 0.000021889 -0.000020796 -0.000007800 -0.000022096 0.000019556 -0.000011448 -0.000006598 0.000004081 -0.000000056 0.000041061 -0.000014135 0.000004422 -0.000019735 0.000039667 0.000019670 0.000006988 -0.000001457 -0.000006617 0.000012555 0.000005314 -0.000039406 -0.000001949 0.000003449 -0.000000181 0.000001033 -0.000001644 0.000001828 0.000001888 -0.000003703 0.000000082 0.000003688 -0.000006891 0.000006822 -0.000000575 0.000000091 -0.000001617 -0.000003152 -0.000000010 0.000004277 0.000001805 -0.000000084 0.000004782 -0.000011749 0.000001709 -0.000000932 0.000008705 -0.000002320 -0.000010426 -0.000001006 -0.000003161 -0.000003549 0.000000110 0.000001261 -0.000002169 0.000002424 -0.000000673 -0.000003593 -0.000001431 0.000004121 0.000004312 0.000000756 -0.000003925 0.000005675 -0.000000241 -0.000000831 0.000003710 236.13939999999985 AuxInfo=1/0/N:18,17,11,14,7,8,10,15,9,13,12,16,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33OOOO1NNCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;s7;s9;s9;s2s10;s3s12;s11s13;s5;s1s4s15;s2;s3;s7;s7;s8;s8;s10;s11;s14;s15;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000146025 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H15N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 1 1 AuxInfo=1/0/N:18,17,11,14,7,8,10,15,9,13,12,16,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33OOOO1NNCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;s7;s9;s9;s2s10;s3s12;s11s13;s5;s1s4s15;s2;s3;s7;s7;s8;s8;s10;s11;s14;s15;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3709.inp" -scrdir="/scratch/" chk=000146025-Freq.chk nprocshared=8 mem=21GB #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 000146025 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000091 0.000032 0.112681 0.030127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.396742e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.3853482859 210 492 210 66 66 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:18,17,11,14,7,8,10,15,9,13,12,16,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33OOOO1NNCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;s7;s9;s9;s2s10;s3s12;s11s13;s5;s1s4s15;s2;s3;s7;s7;s8;s8;s10;s11;s14;s15;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.669304 0.000000 10.004954 2.976780 0.000000 2.413936 10.390136 11.219618 0.000000 2.293452 6.890839 7.920029 3.518429 0.000000 1.429332 7.270908 8.719168 3.531977 1.406015 0.000000 4.365461 4.950326 5.749516 5.710052 2.540634 3.249926 0.000000 3.685970 5.512684 6.464536 4.946033 1.482406 2.490600 1.575720 0.000000 5.822677 3.718734 4.236552 7.124917 3.847779 4.613045 1.513438 2.522679 0.000000 6.494387 2.405208 3.755799 8.092533 4.649412 5.152317 2.546884 3.287628 1.417345 0.000000 6.772818 4.238127 3.690820 7.700977 4.688299 5.685397 2.548729 3.414723 1.424337 2.448004 0.000000 7.881257 1.401167 2.497253 9.409216 5.958865 6.528925 3.847899 4.532146 2.462644 1.408932 2.838090 0.000000 8.621156 2.494453 1.390132 9.868783 6.557012 7.344567 4.362177 5.112731 2.848759 2.457239 2.453063 1.438318 0.000000 8.111673 3.766858 2.392063 9.072635 5.990285 6.958675 3.840173 4.627530 2.455124 2.822669 1.404784 2.464178 1.418688 0.000000 2.342759 8.064949 8.791809 2.488674 1.342006 2.267005 3.513815 2.557515 4.798950 5.783890 5.361778 7.037601 7.456133 6.694684 0.000000 1.547221 9.181255 10.104171 1.221247 2.311029 2.382526 4.570791 3.761997 5.987052 6.901032 6.656385 8.226449 8.743367 8.021103 1.455812 0.000000 9.525645 1.490238 3.185934 11.169162 7.655233 8.104094 5.981481 6.248829 4.735209 3.521585 5.083524 2.455309 3.132195 4.427698 8.785650 9.965143 0.000000 10.863276 3.074069 1.492502 12.253163 8.912958 9.558981 6.612085 7.482692 5.135800 4.427509 4.795174 3.110575 2.479073 3.606239 9.876556 11.114172 3.381522 0.000000 4.401387 5.819659 6.208103 5.370131 2.740236 3.577899 1.104607 2.193793 2.167955 3.435674 2.675969 4.612389 4.862363 4.062556 3.336486 4.351254 6.875492 7.102963 0.000000 4.148710 5.005858 6.233660 5.846792 2.819498 3.024723 1.107278 2.203429 2.166308 2.733056 3.395746 4.109546 4.862980 4.568012 3.926691 4.703307 6.168830 6.892224 1.791330 0.000000 4.010439 5.034637 6.409072 5.564377 2.100557 2.647743 2.218302 1.102910 2.811277 3.082210 3.893877 4.283814 5.101280 4.908502 3.308104 4.360011 5.659312 7.356513 3.110785 2.530212 0.000000 4.379102 5.749087 6.272518 5.177979 2.090229 3.354406 2.214054 1.101407 2.743618 3.640470 3.201856 4.670098 4.993836 4.341416 2.690924 4.093588 6.313574 7.450617 2.566539 3.116159 1.790283 0.000000 6.146682 2.572593 4.632306 7.993456 4.552704 4.765781 2.790582 3.351011 2.201606 1.096659 3.456941 2.142893 3.434255 3.918760 5.812749 6.780304 3.691400 5.116233 3.815008 2.601918 2.882796 3.952416 0.000000 6.634850 5.334344 4.555246 7.242304 4.599358 5.723202 2.763199 3.551105 2.190890 3.445399 1.096254 3.934307 3.440467 2.164583 5.012983 6.301233 6.149660 5.691517 2.459793 3.716441 4.280189 3.188560 4.374473 0.000000 8.924832 4.644702 2.568887 9.679577 6.784961 7.843047 4.731909 5.482572 3.456057 3.916007 2.185843 3.443657 2.157414 1.093859 7.344460 8.694324 5.149743 3.802558 4.775307 5.519626 5.852596 5.058081 5.011738 2.514743 0.000000 3.406837 8.271210 8.654332 2.977885 2.137266 3.298157 3.837628 2.893400 4.918432 6.018695 5.202523 7.153341 7.378966 6.481359 1.086842 2.269008 8.904478 9.843244 3.528961 4.490501 3.737642 2.595749 6.223742 4.707303 6.999680 0.000000 2.052736 6.833487 8.444666 4.307742 2.083117 1.037013 3.023360 2.733531 4.357869 4.764260 5.557180 6.163989 7.071672 6.794355 3.098986 3.207593 7.796013 9.147630 3.440392 2.460703 2.801158 3.765888 4.266966 5.703707 7.732821 4.094158 0.000000 9.001445 2.129990 3.855590 10.610748 7.128779 7.580997 5.772683 5.763817 4.671587 3.531389 5.121908 2.789930 3.568150 4.662081 8.241159 9.416351 1.104724 4.339957 6.723472 6.013039 5.068791 5.784430 3.596754 6.140510 5.433538 8.356700 7.378927 0.000000 10.151891 2.155745 2.506961 11.635485 8.153277 8.750810 6.390152 6.696600 5.017083 3.996159 5.054184 2.732350 2.863702 4.142961 9.193302 10.453918 1.103916 2.815335 7.177553 6.719616 6.231624 6.605578 4.416371 6.069391 4.662695 9.190592 8.497864 1.808854 0.000000 10.226741 2.068885 3.971340 11.994073 8.480206 8.799524 6.832278 7.122444 5.646650 4.339145 6.083929 3.331322 4.072073 5.425969 9.663827 10.779759 1.098916 3.794013 7.760099 6.889262 6.457002 7.276245 4.319127 7.165550 6.132670 9.851568 8.423055 1.806525 1.811009 0.000000 10.984392 3.755134 2.116359 12.327825 9.103227 9.743431 6.676578 7.730400 5.259153 4.726685 4.830492 3.586897 2.861799 3.704098 10.023601 11.220718 4.345083 1.103896 7.033899 6.916646 7.728170 7.739233 5.452579 5.622765 3.790705 9.994594 9.279156 5.288528 3.877162 4.744901 0.000000 10.572891 2.337357 2.158242 12.141545 8.728330 9.231847 6.472626 7.318362 5.060973 4.099417 5.030214 2.799912 2.721377 4.037803 9.794769 10.968699 2.762157 1.101740 7.092276 6.604939 7.062429 7.420767 4.581873 6.026196 4.483690 9.874163 8.754222 3.812648 2.512961 2.980646 1.809739 0.000000 11.845606 3.846140 2.069448 13.193954 9.842982 10.526895 7.607694 8.389434 6.110749 5.399907 5.682247 4.030970 3.332906 4.397835 10.783172 12.057985 3.772272 1.098648 8.098075 7.934007 8.230862 8.279456 6.075217 6.536800 4.416461 10.696069 10.153546 4.730385 2.993047 4.052065 1.805747 1.816754 0.000000 C12H15N2O4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:18,17,11,14,7,8,10,15,9,13,12,16,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33OOOO1NNCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s5s7;s7;s9;s9;s2s10;s3s12;s11s13;s5;s1s4s15;s2;s3;s7;s7;s8;s8;s10;s11;s14;s15;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3013486 0.1329773 0.1250152 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= 9591 NPrTT= 49251 LenC2= 8019 LenP2D= 25998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.43D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -874.808553776707 -874.258959707748 0.549594068959 -874.719536515868 -0.460576808120 -869.480470123256 5.239066392612 -874.262703995053 -4.782233871797 -875.076188859563 -0.813484864510 -875.046178691044 0.030010168519 -875.024192247011 0.021986444032 -875.024209226722 -0.000016979711 -874.788425266639 0.235783960083 -874.957915668224 -0.169490401585 -874.895287706846 0.062627961378 -875.134961762714 -0.239674055868 -875.151467052304 -0.016505289590 -874.618529567844 0.532937484460 -875.186210863636 -0.567681295792 -875.124109383083 0.062101480553 -875.187133367122 -0.063023984038 -875.176631043241 0.010502323881 -875.193067852934 -0.016436809693 -875.193131758673 -0.000063905739 -875.194791691831 -0.001659933157 -875.194797970290 -0.000006278459 -875.194798304743 -0.000000334453 -875.194798287040 0.000000017702 -875.194798367882 -0.000000080841 -875.194798386449 -0.000000018567 -875.194798386775 -0.000000000326 -875.194798386797 -0.000000000022 -875.194798386826 -0.000000000029 -875.194798387 30 8.712764780455e+02 -4.516443788388e+03 1.524587163669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284154. IVT= 154204 IEndB= 154204 NGot= 2818572288 MDV= 2572984995 LenX= 2572984995 LenY= 2572940454 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139807. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 9.75D+04 3.08D+02. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 2.01D+04 3.05D+01. 99 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 6.97D+01 9.55D-01. 99 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 4.25D-02 2.71D-02. 69 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 6.53D-06 2.37D-04. 7 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 4.69D-10 1.83D-06. 2 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 2.00D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.41D-13 Solved reduced A of dimension 474 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 643.979 8.901 151.346 11.125 -10.711 94.505 5339.282 346.877 389.017 163.540 -52.839 174.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1560.300S 2017-07-21T08:23:02.000+02:00 -19.02025 -18.94456 -18.90637 -18.89802 -14.32446 -14.30973 -10.20644 -10.16118 -10.13717 -10.09207 -10.08863 -10.07737 -10.05663 -10.04614 -10.04434 -10.03760 -10.03583 -10.03077 -1.25393 -1.15373 -1.10926 -1.08687 -1.06575 -0.96954 -0.92525 -0.89818 -0.83732 -0.80882 -0.79031 -0.77750 -0.75775 -0.74180 -0.72164 -0.70028 -0.68017 -0.65452 -0.65201 -0.63006 -0.60801 -0.59657 -0.58946 -0.56488 -0.56207 -0.54965 -0.54611 -0.53815 -0.52831 -0.52249 -0.51494 -0.51144 -0.50929 -0.49660 -0.48964 -0.48420 -0.47865 -0.46628 -0.44975 -0.44624 -0.41734 -0.41434 -0.40468 -0.39900 -0.37775 -0.35394 -0.32948 -0.31748 -0.30502 -0.18762 -0.17317 -0.16704 -0.16341 -0.14316 -0.11620 -0.11103 -0.08557 -0.07334 -0.05833 -0.05422 -0.05095 -0.04034 -0.03565 -0.01957 -0.00526 0.00231 0.01034 0.01819 0.02871 0.03008 0.03422 0.03767 0.04388 0.05725 0.06280 0.06566 0.07188 0.07801 0.08463 0.08754 0.09550 0.10238 0.11706 0.12232 0.12907 0.13388 0.13839 0.15574 0.15857 0.16186 0.16961 0.17967 0.18579 0.19471 0.19834 0.20737 0.21289 0.21670 0.22264 0.23362 0.24724 0.24854 0.25314 0.26280 0.27282 0.27754 0.27932 0.28311 0.29511 0.30988 0.32295 0.33224 0.33502 0.35205 0.36137 0.37260 0.39796 0.40269 0.41300 0.42013 0.44683 0.46968 0.47944 0.50481 0.50997 0.52106 0.53025 0.55170 0.57516 0.59341 0.59902 0.61126 0.62296 0.63530 0.65530 0.67382 0.68705 0.69714 0.71653 0.73420 0.74186 0.76464 0.77640 0.78944 0.80840 0.81197 0.82672 0.83747 0.85044 0.88918 0.90253 0.91003 0.92300 0.93556 0.94726 0.98132 0.98290 1.00246 1.01212 1.03335 1.04746 1.05312 1.07342 1.08049 1.09845 1.11764 1.19182 1.22530 1.26136 1.33233 1.46694 1.50719 1.60739 1.64195 22.12081 22.17150 22.34452 22.36421 22.40565 22.41502 22.43180 22.45247 22.48675 22.52080 22.57883 22.64863 31.12966 31.20485 41.27835 41.34716 41.42975 41.44763 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.146735 -0.292807 -0.261914 -0.080924 0.035240 -0.095941 -0.579585 -0.399705 0.556195 -0.503461 -0.393873 0.230869 0.200415 -0.320358 -0.175329 0.202529 -0.527483 -0.529292 0.255400 0.228570 0.298943 0.283089 0.261860 0.246950 0.276733 0.338141 0.371582 0.233015 0.256272 0.258443 0.248821 0.266892 0.257450 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C C C C C C C -0.146735 -0.292807 -0.261914 -0.080924 0.035240 0.275641 -0.095615 0.182327 0.556195 -0.241601 -0.146923 0.230869 0.200415 -0.043625 0.162812 0.202529 0.220247 0.243872 1.00000 5.75966993e-01 8.88507008e-02 2.96566088e-01 6.43979077e+02 8.90084640e+00 1.51345888e+02 1.11253600e+01 -1.07106748e+01 9.45052817e+01 -12.1616 -6.6425 -0.0006 0.0004 0.0007 2.1736 8.6149 26.3761 35.5016 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.7633 26.3360 35.4112 51.7279 71.7116 94.6824 98.1204 123.5840 147.7895 162.3784 173.7643 200.2038 228.8704 262.4960 272.6377 291.9257 318.2690 353.3138 382.8347 414.8406 438.3363 468.2211 480.4735 496.7066 522.4589 573.2247 606.0929 610.4029 629.3775 652.8764 700.5374 727.6431 738.7255 753.7343 775.9545 787.8025 835.0421 876.3440 891.4648 929.3129 935.3851 951.8666 964.1345 971.7549 1012.2633 1032.3356 1068.1328 1095.7214 1103.3876 1109.4136 1110.0918 1144.4060 1154.5103 1159.6675 1168.3745 1213.6472 1249.1986 1254.9293 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