Gaussian 09 GINC-KIMIK2031 CBGUSER 000297819 EM64L-G09RevD.01 21-Apr-2018 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 262.15679999999986 0 1 AuxInfo=1/0/N:11,20,18,19,16,17,9,8,13,12,14,10,15,7,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:37OO1O1O1NNNCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s2s5s9;s5;;s1s12;s3s7s8;s1s4s6;s12;s12;s16;s17;s18s19;s8;s8;s9;s9;s11;s11;s11;s13;s13;s6;s16;s17;s18;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24966.inp" -scrdir="/scratch/" chk=000297819.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 000297819 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 19 20 13 15 10 14 15 8 10 11 9 15 30 14 36 37 14 21 22 10 23 24 25 26 27 13 16 17 28 29 18 31 19 32 20 33 20 34 35 1.4689 1.3733 1.2221 1.2193 1.2221 1.473 1.3901 1.485 1.4743 1.3976 1.0287 1.3833 1.0176 1.0111 1.5406 1.1133 1.1199 1.5356 1.1199 1.1174 1.1063 1.1024 1.1078 1.5004 1.4031 1.4019 1.1074 1.1065 1.3967 1.0936 1.398 1.089 1.3992 1.089 1.3985 1.0888 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 13 8 8 10 9 9 15 14 14 36 5 5 5 14 14 21 6 6 6 10 10 23 2 2 5 5 5 5 25 25 26 13 13 16 1 1 1 12 12 28 3 3 7 1 1 4 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 10 11 11 15 30 30 36 37 37 14 21 22 21 22 22 10 23 24 23 24 24 5 9 9 25 26 27 26 27 27 16 17 17 12 28 29 28 29 29 7 8 8 4 6 6 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 116.7877 124.5558 115.6594 119.241 117.6568 115.2345 118.3436 123.7598 119.1533 115.3272 110.4 111.5838 109.3751 111.6516 107.5352 106.1025 110.6064 108.0348 110.0526 108.0543 113.5208 106.3219 120.8962 120.3281 118.6973 111.1396 110.0928 110.369 108.7012 108.2876 108.171 119.8216 120.255 119.9233 109.7186 100.2386 108.9482 113.8732 112.9257 110.3252 121.4762 121.8605 116.6159 124.204 109.0682 126.6497 119.9526 119.7112 120.3322 119.8964 120.2695 119.8334 120.0943 119.8834 120.0223 120.1301 119.8645 120.0051 120.0004 119.9987 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 15 15 15 13 13 10 10 10 11 11 11 8 8 11 11 8 8 8 10 10 10 15 15 15 30 30 30 9 9 30 30 36 36 37 37 5 5 21 21 22 22 6 6 23 23 24 24 16 16 16 17 17 17 13 13 17 17 13 13 16 16 12 12 31 31 12 12 32 32 16 16 33 33 17 17 34 34 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 15 15 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 15 15 15 15 14 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 28 29 4 6 14 21 22 14 21 22 2 9 2 9 25 26 27 25 26 27 10 23 24 10 23 24 1 4 1 4 3 8 3 8 3 7 3 7 3 7 2 5 2 5 2 5 1 28 29 1 28 29 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 83.4573 -156.4354 -40.6372 9.2098 -167.7589 103.2182 -21.5639 -138.648 -68.2265 166.9914 49.9074 -171.8328 11.3779 -0.6728 -177.4621 41.5201 -78.9766 161.6808 -130.4083 109.095 -10.2476 92.0924 -149.8322 -34.1442 -54.9983 63.0771 178.7651 -164.1915 18.9335 -18.1371 164.9878 -169.7917 12.6676 -5.6272 176.8321 88.0592 -94.4103 -147.1974 30.3331 -31.1965 146.334 43.7314 -139.4605 -74.3321 102.476 168.0065 -15.1854 -83.8053 164.78 37.938 96.2909 -15.1238 -141.9658 -179.3842 1.3464 0.5199 -178.7495 179.2872 -1.0037 -0.6164 179.0926 -0.08 179.995 179.1848 -0.7402 0.2739 -179.8922 -179.4364 0.3975 -0.2635 179.8834 179.6614 -0.1917 0.1663 -179.9805 -179.6674 0.1858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10103 LenP2D= 32015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.96D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00171 0.00247 0.00271 0.00636 0.00820 0.00950 0.01154 0.01551 0.01604 0.01810 0.01942 0.01987 0.02072 0.02089 0.02103 0.02104 0.02108 0.02112 0.02119 0.02122 0.02259 0.03273 0.04048 0.04872 0.05873 0.06249 0.06594 0.06964 0.07218 0.07288 0.07332 0.07459 0.08418 0.09667 0.10272 0.11932 0.13388 0.14029 0.14736 0.15334 0.15782 0.15883 0.15992 0.16000 0.16001 0.16003 0.16028 0.16088 0.16114 0.16902 0.21997 0.22011 0.22287 0.23205 0.23518 0.23573 0.23800 0.24458 0.24905 0.25043 0.25361 0.25619 0.26420 0.27636 0.28956 0.29919 0.31235 0.31588 0.31637 0.31982 0.32120 0.32758 0.32907 0.32958 0.32979 0.33307 0.33401 0.33622 0.34225 0.34670 0.34931 0.34935 0.34943 0.34988 0.35657 0.38360 0.39099 0.41693 0.41854 0.42928 0.44315 0.45161 0.45638 0.45818 0.45870 0.46190 0.46520 0.47731 0.49343 0.59580 0.76723 0.90302 0.93861 1.23553 RFO step: Lambda=-2.19856474D-08. 1 2 3 0.00193268 0.00000220 0.00000000 0.00000095 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.84943 2.62768 2.40084 2.39820 2.39748 2.78480 2.62095 2.79451 2.76617 2.59279 1.92729 2.59559 1.95266 1.92900 2.93669 2.08339 2.08706 2.93865 2.08648 2.08009 2.08861 2.08971 2.07813 2.85790 2.68187 2.67974 2.08037 2.08449 2.66866 2.07074 2.66944 2.07305 2.67369 2.07048 2.67320 2.07043 2.07084 2.02671 2.20754 2.00596 2.06964 2.07977 2.09582 2.05761 2.18041 2.03813 2.06115 2.01037 1.93803 1.90462 1.90167 1.83739 1.86375 1.92578 1.89213 1.88866 1.89409 1.97332 1.88802 2.14065 2.06949 2.07302 1.91971 1.92745 1.89108 1.89947 1.91444 1.91171 2.10147 2.10142 2.08030 1.94514 1.79020 1.87890 1.95715 1.95456 1.92988 2.15976 2.09281 2.03034 2.17600 1.93603 2.17113 2.10043 2.07931 2.10337 2.10348 2.08616 2.09354 2.09660 2.09265 2.09393 2.09379 2.09431 2.09508 2.09177 2.09618 2.09524 1.58396 -2.60205 -0.56583 0.05856 -3.07621 1.85339 -0.31851 -2.36833 -1.27730 2.83399 0.78417 3.11053 -0.03840 -0.04233 3.09193 1.00638 -1.09043 3.09894 -2.12522 2.06115 -0.03267 1.24519 -2.96599 -0.92214 -1.55513 0.51688 2.56073 -3.02866 0.11974 -0.22092 2.92748 3.04431 -0.07177 -0.00552 -3.12160 2.37709 -0.78898 -1.71528 1.40184 0.27834 -2.88773 0.66933 -2.46522 -1.40147 1.74715 2.78709 -0.34747 -1.56570 2.72173 0.54029 1.57632 -0.41943 -2.60088 3.13810 0.00931 -0.00392 -3.13270 -3.13800 0.00133 0.00401 -3.13984 0.00201 3.14064 3.13062 -0.01394 -0.00219 -3.13973 -3.14151 0.00413 -0.00015 3.13865 -3.13877 0.00003 0.00023 -3.13857 3.13778 -0.00103 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 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 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00008 0.00002 0.00002 -0.00008 0.00004 -0.00002 -0.00006 -0.00004 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 0.00004 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00003 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-0.00039 -0.00044 0.00143 0.00136 0.00137 0.00156 0.00148 0.00150 0.00010 0.00008 -0.00002 -0.00004 -0.00013 -0.00011 -0.00001 0.00001 0.00003 -0.00003 0.00006 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00005 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00008 -0.00004 0.00003 0.00001 -0.00009 0.00004 0.00002 -0.00002 0.00003 -0.00005 0.00010 0.00004 -0.00002 -0.00007 -0.00003 -0.00004 0.00000 0.00004 -0.00003 0.00006 -0.00010 0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00003 -0.00004 0.00004 -0.00001 0.00004 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00007 0.00006 0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00001 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0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00010 0.00023 0.00004 0.00004 0.00000 -0.00006 0.00015 0.00009 -0.00002 -0.00012 -0.00002 -0.00010 -0.00003 0.00009 0.00008 0.00010 -0.00026 0.00003 0.00000 0.00018 -0.00018 -0.00003 0.00002 0.00003 0.00002 0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00004 0.00005 -0.00005 -0.00006 0.00001 0.00001 -0.00003 -0.00009 0.00012 0.00002 0.00003 -0.00006 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00004 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00074 0.00072 0.00073 -0.00053 -0.00040 -0.00134 -0.00137 -0.00128 -0.00102 -0.00105 -0.00096 0.00032 0.00029 -0.00001 -0.00004 -0.00079 -0.00081 -0.00078 -0.00050 -0.00052 -0.00048 -0.00083 -0.00067 -0.00055 -0.00140 -0.00124 -0.00112 -0.00015 -0.00003 0.00045 0.00057 -0.00024 -0.00012 0.00006 0.00018 0.00168 0.00156 0.00181 0.00169 0.00163 0.00151 -0.00098 -0.00095 -0.00113 -0.00110 -0.00107 -0.00104 0.00231 0.00226 0.00228 0.00241 0.00236 0.00238 0.00003 -0.00007 -0.00007 -0.00017 -0.00009 -0.00010 0.00001 0.00000 0.00009 0.00002 0.00018 0.00011 0.00004 0.00001 0.00004 0.00002 -0.00004 -0.00004 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 2.84942 2.62769 2.40075 2.39821 2.39752 2.78473 2.62096 2.79450 2.76611 2.59276 1.92727 2.59557 1.95262 1.92900 2.93670 2.08342 2.08706 2.93874 2.08648 2.08014 2.08861 2.08972 2.07814 2.85789 2.68189 2.67971 2.08037 2.08450 2.66862 2.07074 2.66945 2.07305 2.67370 2.07048 2.67317 2.07043 2.07083 2.02671 2.20748 2.00602 2.06963 2.07966 2.09605 2.05765 2.18045 2.03812 2.06110 2.01053 1.93812 1.90460 1.90155 1.83737 1.86365 1.92575 1.89222 1.88874 1.89419 1.97306 1.88804 2.14065 2.06967 2.07284 1.91968 1.92746 1.89111 1.89949 1.91445 1.91165 2.10146 2.10144 2.08028 1.94518 1.79025 1.87884 1.95710 1.95458 1.92989 2.15973 2.09272 2.03045 2.17602 1.93607 2.17107 2.10043 2.07929 2.10340 2.10350 2.08618 2.09350 2.09662 2.09264 2.09392 2.09379 2.09430 2.09509 2.09175 2.09618 2.09525 1.58470 -2.60133 -0.56509 0.05803 -3.07661 1.85205 -0.31988 -2.36960 -1.27832 2.83294 0.78322 3.11085 -0.03811 -0.04234 3.09188 1.00559 -1.09124 3.09816 -2.12572 2.06063 -0.03315 1.24436 -2.96667 -0.92269 -1.55653 0.51564 2.55962 -3.02881 0.11971 -0.22047 2.92805 3.04407 -0.07189 -0.00546 -3.12142 2.37877 -0.78741 -1.71347 1.40353 0.27997 -2.88622 0.66836 -2.46617 -1.40260 1.74605 2.78602 -0.34851 -1.56340 2.72399 0.54256 1.57872 -0.41708 -2.59851 3.13812 0.00925 -0.00399 -3.13287 -3.13809 0.00123 0.00402 -3.13984 0.00210 3.14066 3.13081 -0.01383 -0.00215 -3.13972 -3.14147 0.00415 -0.00019 3.13861 -3.13874 0.00006 0.00022 -3.13859 3.13778 -0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.008716 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.428538e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 19 20 13 15 10 14 15 8 10 11 9 15 30 14 36 37 14 21 22 10 23 24 25 26 27 13 16 17 28 29 18 31 19 32 20 33 20 34 35 1.5079 1.3905 1.2705 1.2691 1.2687 1.4737 1.3869 1.4788 1.4638 1.372 1.0199 1.3735 1.0333 1.0208 1.554 1.1025 1.1044 1.5551 1.1041 1.1007 1.1052 1.1058 1.0997 1.5123 1.4192 1.4181 1.1009 1.1031 1.4122 1.0958 1.4126 1.097 1.4149 1.0957 1.4146 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 13 8 8 10 9 9 15 14 14 36 5 5 5 14 14 21 6 6 6 10 10 23 2 2 5 5 5 5 25 25 26 13 13 16 1 1 1 12 12 28 3 3 7 1 1 4 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 10 11 11 15 30 30 36 37 37 14 21 22 21 22 22 10 23 24 23 24 24 5 9 9 25 26 27 26 27 27 16 17 17 12 28 29 28 29 29 7 8 8 4 6 6 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 116.1219 126.4827 114.9331 118.5814 119.1618 120.0816 117.8925 124.9284 116.7761 118.0953 115.1859 111.0412 109.1267 108.9577 105.2747 106.7852 110.3388 108.4112 108.212 108.5234 113.0627 108.1753 122.6502 118.5732 118.7753 109.9911 110.4346 108.351 108.8314 109.6894 109.5327 120.4055 120.4023 119.1922 111.4483 102.5712 107.6529 112.1366 111.9882 110.574 123.7449 119.9093 116.3297 124.6754 110.9266 124.3967 120.3459 119.1359 120.514 120.5206 119.528 119.9513 120.1263 119.9002 119.9732 119.9652 119.9954 120.039 119.8493 120.1021 120.0484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 15 15 15 13 13 10 10 10 11 11 11 8 8 11 11 8 8 8 10 10 10 15 15 15 30 30 30 9 9 30 30 36 36 37 37 5 5 21 21 22 22 6 6 23 23 24 24 16 16 16 17 17 17 13 13 17 17 13 13 16 16 12 12 31 31 12 12 32 32 16 16 33 33 17 17 34 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 15 15 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 15 15 15 15 14 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 28 29 4 6 14 21 22 14 21 22 2 9 2 9 25 26 27 25 26 27 10 23 24 10 23 24 1 4 1 4 3 8 3 8 3 7 3 7 3 7 2 5 2 5 2 5 1 28 29 1 28 29 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 90.7541 -149.0865 -32.4194 3.355 -176.2536 106.1912 -18.2495 -135.6951 -73.1838 162.3755 44.9299 178.2203 -2.2001 -2.4251 177.1545 57.6615 -62.4769 177.556 -121.7663 118.0953 -1.8717 71.344 -169.9389 -52.8348 -89.1022 29.6149 146.719 -173.5296 6.8605 -12.6577 167.7324 174.4259 -4.1121 -0.3163 -178.8543 136.1974 -45.205 -98.2781 80.3194 15.9479 -165.4545 38.35 -141.2469 -80.2985 100.1046 159.6885 -19.9085 -89.7082 155.9439 30.9561 90.3162 -24.0317 -149.0196 179.7997 0.5336 -0.2244 -179.4905 -179.7944 0.0762 0.2297 -179.8997 0.1154 179.9453 179.3713 -0.7988 -0.1255 -179.8935 -179.9955 0.2365 -0.0086 179.8316 -179.8383 0.0019 0.0135 -179.8268 179.7813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:11,20,18,19,16,17,9,8,13,12,14,10,15,7,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:37OO1O1O1NNNCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s2s5s9;s5;;s1s12;s3s7s8;s1s4s6;s12;s12;s16;s17;s18s19;s8;s8;s9;s9;s11;s11;s11;s13;s13;s6;s16;s17;s18;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.384715 0.000000 6.758020 5.174761 0.000000 2.294917 4.385681 5.051951 0.000000 5.282464 2.273874 3.187323 4.198475 0.000000 2.256863 2.837323 5.894769 2.342238 3.654847 0.000000 4.922104 4.797393 2.271964 2.953382 3.293526 4.392642 0.000000 5.710773 3.637350 2.417258 4.063671 1.473020 4.185492 2.489273 0.000000 3.613289 2.397184 5.035846 2.854609 2.518004 1.474334 3.897852 2.976800 0.000000 4.268989 1.222065 4.352991 3.665571 1.390119 2.474901 3.837299 2.534785 1.535552 0.000000 6.308289 2.754170 3.252268 5.434052 1.484996 4.879598 4.137366 2.503877 3.888352 2.480811 0.000000 2.428204 6.725789 8.235376 3.321123 7.292209 4.204171 6.077629 7.360501 5.450155 6.417213 8.444169 0.000000 1.468897 5.722033 7.288887 2.745120 6.372385 3.613768 5.283249 6.599140 4.867602 5.528750 7.368546 1.500424 0.000000 5.740666 4.429733 1.219320 3.943986 2.474898 4.773184 1.383344 1.540559 3.917056 3.461690 3.079197 7.205337 6.341282 0.000000 1.373330 3.739576 5.696715 1.222137 4.189451 1.397605 3.840054 4.450330 2.457613 3.289750 5.380403 3.135698 2.421160 4.593485 0.000000 3.207378 7.077634 7.966239 3.120963 7.258977 4.415652 5.717077 7.060446 5.402464 6.536213 8.528851 1.403135 2.512766 6.902847 3.349353 0.000000 3.323927 7.623014 9.586724 4.648047 8.451632 5.119433 7.457921 8.627896 6.470765 7.456247 9.580776 1.401949 2.517230 8.551039 4.265376 2.428334 0.000000 4.450273 8.235720 9.118044 4.360188 8.394511 5.465623 6.861399 8.111517 6.392931 7.660997 9.728888 2.424117 3.796383 8.034826 4.577821 1.396662 2.799838 0.000000 4.536100 8.709650 10.561257 5.555099 9.444160 6.048862 8.365202 9.505640 7.317740 8.459547 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7.661744 9.262418 2.456310 3.842468 7.529741 4.846017 1.412194 2.824365 0.000000 4.590041 8.744612 10.243467 5.743325 9.361625 6.306734 8.127713 9.551612 7.519014 8.517892 10.418693 2.457833 3.843353 9.276761 5.445573 2.827731 1.412607 2.448519 0.000000 5.098250 9.019062 9.668227 5.680313 9.280884 6.545466 7.687155 9.261094 7.569121 8.606283 10.380102 2.839324 4.351658 8.822639 5.643711 2.449856 2.448002 1.414858 1.414598 0.000000 5.812162 3.972242 3.017379 4.053255 2.133959 3.933910 2.920347 1.102484 2.592310 2.716847 3.420758 7.247758 6.750585 2.178000 4.435948 6.851246 8.421418 7.718188 9.142084 8.827096 0.000000 7.065604 4.366578 2.496164 5.185261 2.111391 5.275967 3.348531 1.104427 3.920122 3.327819 2.636678 8.586852 7.921137 2.130513 5.698086 8.199199 9.842005 9.144704 10.644007 10.329289 1.771578 0.000000 4.366957 2.874854 5.773426 3.873346 3.105361 2.093483 4.755770 3.506445 1.104117 2.174451 4.422118 6.370817 5.739505 4.669355 3.340730 6.497327 7.239908 7.447989 8.105057 8.200204 2.902482 4.205475 0.000000 3.985474 3.334416 4.437285 2.658219 2.689155 2.088409 3.185915 2.621046 1.100736 2.229560 4.148896 5.515507 5.053425 3.302750 2.673501 5.314864 6.589809 6.240116 7.357833 7.204858 1.984707 3.593140 1.785746 0.000000 6.491531 3.576415 3.507816 4.726332 2.127422 5.368903 3.234689 2.742172 4.516197 3.200834 1.105245 8.076686 7.059757 2.886060 5.351040 7.921552 9.408409 9.125749 10.443990 10.319189 3.798780 2.909899 5.202073 4.588172 0.000000 7.229209 3.518584 4.207063 5.709649 2.133438 5.651349 4.430164 2.785762 4.534032 3.184128 1.105828 9.113963 8.085372 3.677496 6.052250 9.040339 10.362831 10.217058 11.405239 11.340732 3.682568 2.479978 4.852791 4.766307 1.798178 0.000000 5.994454 2.278526 5.010947 4.812369 2.102417 4.769608 4.345397 3.412685 4.046300 2.494899 1.099701 7.995604 6.795837 4.143693 5.014613 8.139743 9.200295 9.432489 10.362839 10.468423 4.218724 3.666600 4.557767 4.544510 1.802754 1.801492 0.000000 2.051382 5.727491 8.763814 3.743699 6.931873 4.296632 6.454028 7.671955 5.616385 5.974111 7.603515 2.180332 1.100887 7.608981 3.253180 3.437425 2.693054 4.612931 4.089671 4.874499 7.633276 8.738121 6.384457 5.920494 7.666965 8.660190 7.223598 0.000000 2.121117 5.141105 7.149243 2.404630 5.800297 3.880305 4.819006 6.374068 4.895495 5.122395 6.452423 2.180164 1.103064 6.064694 2.544197 2.717683 3.416493 4.104889 4.599094 4.874218 6.443722 7.442882 5.860654 4.970235 6.337057 7.537699 6.256615 1.811680 0.000000 2.391159 3.007288 7.125810 3.215006 4.353733 1.019878 5.406102 5.119301 2.163195 3.031873 5.441598 4.685093 3.895395 5.880379 2.057157 5.266202 5.366630 6.339182 6.423869 6.854512 4.747042 6.033968 2.380844 2.965252 6.060667 6.188889 5.199669 4.307092 4.308578 0.000000 3.402016 6.370738 6.507933 2.679756 6.255523 4.467488 4.376627 6.248613 5.181203 5.846177 7.205250 2.174662 2.740227 5.629746 3.273858 1.095786 3.436694 2.183229 3.923451 3.445946 6.076449 7.317707 6.103618 4.732909 6.999357 8.193656 7.380212 3.762526 2.512859 5.161570 0.000000 3.421504 7.597415 10.270575 5.267851 8.697647 5.477371 8.018688 9.215873 6.878320 7.672214 9.611953 2.178921 2.746439 9.156441 4.661445 3.440725 1.097012 3.921377 2.178590 3.441973 8.922759 10.309743 7.451068 7.032671 9.738349 10.622336 9.340633 2.470087 3.735823 5.354541 4.340992 0.000000 5.396853 8.656227 8.048011 5.013881 8.379968 6.390303 6.285639 8.091157 7.066603 8.009710 9.457126 3.447650 4.719363 7.389511 5.428762 2.176546 3.920016 1.095653 3.441576 2.179729 7.711909 9.098964 7.808361 6.442446 9.248422 10.369115 9.743721 5.568479 4.810787 6.993451 2.514794 5.017027 0.000000 5.403327 9.589109 11.309454 6.758470 10.327779 7.126541 9.200632 10.549674 8.385022 9.420420 11.394420 3.449055 4.719873 10.331239 6.357876 3.923349 2.177916 3.442034 1.095623 2.180177 10.104450 11.639066 8.894652 8.275929 11.459808 12.374358 11.297209 4.786753 5.547304 7.129066 5.019068 2.508043 4.347770 0.000000 6.159335 10.030150 10.371288 6.663188 10.197375 7.498742 8.501745 10.079012 8.464357 9.561779 11.331599 3.935162 5.447497 9.598841 6.657477 3.442813 3.441218 2.181267 2.180457 1.095839 9.593937 11.123942 9.047750 8.033049 11.257238 12.268482 11.468669 5.950411 5.950059 7.808443 4.352507 4.347395 2.511851 2.511776 0.000000 4.189683 3.880702 3.277235 1.866229 2.777553 3.481037 1.033301 2.711035 3.100597 3.007567 3.649936 5.146610 4.565304 2.139975 2.949320 4.700156 6.514168 5.789427 7.340642 7.031371 2.980993 3.738780 4.139224 2.608485 3.421230 4.556863 4.122219 5.490249 3.930887 4.465567 3.743236 7.084304 5.860890 8.396970 7.913028 0.000000 5.692254 5.466646 2.542442 3.355944 3.942513 5.207981 1.020783 3.416485 4.750949 4.577897 4.478539 6.098726 5.741713 2.047401 4.571564 5.333834 7.492625 6.209868 8.141309 7.582848 3.833609 4.160554 5.715640 4.075029 3.869976 5.234670 5.146698 6.692769 4.949343 6.205399 4.250808 8.200953 6.002532 9.232652 8.345686 1.761585 0.000000 0.6184123 0.1530362 0.1316291 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10133 LenP2D= 32027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.11D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -969.123216661988 -968.945548964682 0.177667697306 -969.411746094384 -0.466197129703 -969.473223678614 -0.061477584230 -969.544024813899 -0.070801135284 -969.550239023467 -0.006214209568 -969.551665847098 -0.001426823631 -969.551736519929 -0.000070672831 -969.551748795195 -0.000012275266 -969.551747848106 0.000000947089 -969.551746610466 0.000001237640 -969.551748440466 -0.000001830000 -969.551748459318 -0.000000018852 -969.551748488401 -0.000000029083 -969.551748490546 -0.000000002145 -969.551748490828 -0.000000000282 -969.551748490829 -0.000000000001 -969.551748491 17 9.658276699548e+02 -5.330434336282e+03 1.862654365435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30427643e+00 2.09131388e-01 -7.07497253e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003791123 -0.016676941 -0.003456312 -0.007307231 -0.069030522 0.017017717 0.061762651 0.012660242 0.036377812 0.018934277 0.058583450 0.008161678 0.001276835 0.003593759 0.001367924 0.009831249 0.010194481 0.007576701 -0.003474208 -0.007422227 -0.007876638 0.002841730 0.004974857 -0.012728036 -0.007161188 0.007741683 -0.015392316 0.011832818 0.055887726 -0.014095211 0.000526380 -0.004809050 0.004217444 0.004656151 -0.002547219 0.010469134 -0.001251490 -0.005270404 0.013239481 -0.052813149 0.002064391 -0.026909754 -0.006559485 -0.060619865 -0.025023685 0.007854299 0.008138332 -0.000238313 -0.001952035 -0.004971123 0.002316295 0.001363596 0.008175283 -0.005430817 -0.009102047 -0.006201031 -0.000768387 -0.008151547 0.004298324 -0.005635340 0.006832982 -0.002513341 0.006627623 -0.006251436 -0.002540689 0.006321155 0.001372965 0.001724070 0.007801555 -0.006872879 -0.013913846 0.002337824 -0.002011036 0.001142978 -0.003088483 0.002091057 0.000642059 -0.001854120 -0.002704001 0.004506608 -0.004214010 -0.004169992 0.007153891 0.000738546 -0.001486859 -0.000379880 -0.000816740 -0.003157480 0.004406089 0.001338395 0.000264344 0.000431426 0.001235826 0.000191897 -0.004085627 0.003192036 0.000330511 0.004031514 -0.002146874 -0.004219594 -0.002102765 -0.000261136 -0.003778761 0.001783022 -0.002341967 -0.007846021 -0.003506023 -0.006106833 0.004515572 0.004456368 0.008047827 0.069030522 0.016079162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.571517529767 -969.571548240100 -0.000030710333 -969.571548146711 0.000000093390 -969.571548330279 -0.000000183569 -969.571548382686 -0.000000052407 -969.571548391942 -0.000000009256 -969.571548392211 -0.000000000269 -969.571548392252 -0.000000000041 -969.571548392294 -0.000000000042 -969.571548392 9 9.650157002507e+02 -5.310146125460e+03 1.853090265783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -18.812834 -18.765843 -18.739293 -18.729563 -14.049326 -14.047725 -14.009139 -10.062419 -10.009024 -10.002247 -9.966789 -9.966400 -9.953917 -9.926407 -9.925497 -9.917345 -9.917237 -9.916430 -9.915457 -9.913951 -1.022456 -0.956349 -0.940630 -0.940202 -0.871733 -0.866214 -0.816593 -0.787794 -0.719586 -0.693655 -0.684002 -0.681213 -0.648616 -0.625299 -0.562580 -0.557045 -0.544071 -0.540350 -0.514524 -0.507018 -0.484216 -0.478731 -0.468453 -0.459437 -0.442760 -0.430486 -0.422557 -0.419817 -0.413991 -0.405306 -0.391722 -0.386906 -0.383405 -0.377028 -0.372953 -0.372487 -0.358320 -0.348457 -0.338782 -0.335686 -0.327611 -0.324914 -0.319727 -0.318740 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2.410765 2.703636 2.282968 1.947492 2.370680 2.289537 2.469764 2.728759 2.690988 2.597384 2.533918 2.561329 2.690131 2.637631 2.681161 2.619084 2.562941 2.802715 2.907092 2.854461 2.723003 2.733628 2.985401 2.950644 2.913308 3.008885 2.942642 2.923187 2.808900 2.903875 2.831362 2.848970 2.929908 2.904978 2.757092 2.816449 2.610832 2.672729 2.700756 2.711055 2.711537 2.732409 2.788516 2.690351 3.001785 2.840903 2.888160 2.728309 2.958694 2.957438 3.845272 3.547955 3.522655 3.162852 5.136629 5.147014 5.235293 5.139627 57.409289 57.399016 57.407370 57.404027 57.409721 57.392280 57.399396 57.386738 57.398410 57.393487 57.386792 57.395377 57.381216 80.073081 80.073703 80.072472 105.845656 105.845755 105.844839 105.843609 9.650157002507D+02 PT10089S 2018-04-21T09:06:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.252343 -0.249288 -0.229299 -0.312410 -0.137713 -0.342489 -0.629417 -0.479220 -0.496672 0.242796 -0.629146 0.487344 -0.502859 0.216216 0.340963 -0.364230 -0.410091 -0.237487 -0.225794 -0.235889 0.218020 0.245132 0.259349 0.229581 0.271502 0.230729 0.272240 0.228825 0.236748 0.341448 0.275013 0.240439 0.232836 0.232494 0.234715 0.376717 0.321241 0.00000 -14.04773 -14.00914 -10.06242 -10.00902 -10.00225 -9.96679 -9.96640 -9.95392 -9.92641 -9.92550 -9.91735 -9.91724 -9.91643 -9.91546 -9.91395 -1.02246 -0.95635 -0.94063 -0.94020 -0.87173 -0.86621 -0.81659 -0.78779 -0.71959 -0.69366 -0.68400 -0.68121 -0.64862 -0.62530 -0.56258 -0.55704 -0.54407 -0.54035 -0.51452 -0.50702 -0.48422 -0.47873 -0.46845 -0.45944 -0.44276 -0.43049 -0.42256 -0.41982 -0.41399 -0.40531 -0.39172 -0.38691 -0.38340 -0.37703 -0.37295 -0.37249 -0.35832 -0.34846 -0.33878 -0.33569 -0.32761 -0.32491 -0.31973 -0.31874 -0.30457 -0.26487 -0.25390 -0.24536 -0.23589 -0.23370 -0.22649 -0.22245 -0.21158 -0.19321 -0.05846 -0.04744 -0.03971 -0.02538 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1.31190 1.32344 1.37374 1.40478 1.44434 1.45846 1.48610 1.66835 1.69504 1.71846 1.75308 22.28727 22.34614 22.40687 22.43515 22.51128 22.54316 22.54405 22.57290 22.58622 22.59944 22.64455 22.66234 22.76565 31.46222 31.47952 31.48648 41.51053 41.53152 41.55720 41.56571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81283 -18.76584 -18.73929 -18.72956 -14.04933 -14.04773 -14.00914 -10.06242 -10.00902 -10.00225 -9.96679 -9.96640 -9.95392 -9.92641 -9.92550 -9.91735 -9.91724 -9.91643 -9.91546 -9.91395 -1.02246 -0.95635 -0.94063 -0.94020 -0.87173 -0.86621 -0.81659 -0.78779 -0.71959 -0.69366 -0.68400 -0.68121 -0.64862 -0.62530 -0.56258 -0.55704 -0.54407 -0.54035 -0.51452 -0.50702 -0.48422 -0.47873 -0.46845 -0.45944 -0.44276 -0.43049 -0.42256 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85930 0.95087 0.89135 1.06520 1.19480 1.15742 0.26565 0.39938 0.35817 1.13252 0.85919 0.97136 0.86449 1.22533 1.04011 1.11131 0.43987 0.26417 0.37370 1.13253 0.85920 0.97397 0.84946 1.14950 1.09600 1.12980 0.37010 0.29064 0.41753 1.13243 0.85931 0.95925 0.86841 1.20230 1.04918 1.15672 0.43480 0.27896 0.40642 1.15921 0.83111 0.82163 0.68830 1.03204 0.98223 1.05830 0.17994 0.12547 0.25015 1.15910 0.83122 0.82419 0.68972 1.01584 1.03568 1.07527 0.21360 0.22192 0.26928 1.15914 0.83124 0.82638 0.73937 1.01560 1.04216 1.08063 0.24824 0.28565 0.39036 1.17430 0.81417 0.73469 0.66721 0.96965 0.78416 0.89992 0.24168 0.03661 0.14388 1.17427 0.81422 0.73065 0.66621 0.78680 0.95340 0.91597 0.07425 0.20282 0.17365 1.17455 0.81416 0.78910 0.24253 0.83313 0.83137 0.81239 0.08475 0.04898 0.12463 1.17424 0.81435 0.73282 0.70761 0.85683 0.97882 0.85685 0.14014 0.20984 0.14479 1.17439 0.81404 0.75834 0.36583 0.89178 0.90326 0.79471 -0.13306 -0.20378 0.16581 1.17441 0.81406 0.74371 0.71873 0.87256 0.93055 0.78746 0.11857 0.19837 0.11697 1.17460 0.81421 0.79405 0.23478 0.81527 0.86397 0.78487 0.08545 0.09435 0.15483 1.17450 0.81434 0.80310 0.12634 0.81006 0.83464 0.82760 0.05739 0.09695 0.09341 1.17441 0.81403 0.75525 0.55880 0.93038 0.90595 0.76946 0.18241 0.05214 0.22280 1.17441 0.81406 0.75515 0.54644 0.90087 0.92976 0.77453 0.05899 0.20381 0.22299 1.17442 0.81415 0.75622 0.52108 0.89752 0.93277 0.77347 -0.01529 0.15671 0.21554 1.17442 0.81416 0.75610 0.52134 0.92105 0.90743 0.77543 0.14837 -0.01041 0.21693 1.17443 0.81417 0.75732 0.53233 0.91065 0.91412 0.77295 0.08170 0.04493 0.22833 0.51333 0.24404 0.50766 0.23823 0.50927 0.23570 0.51323 0.23654 0.50984 0.24281 0.51052 0.26193 0.50338 0.21810 0.51458 0.25814 0.50858 0.24872 0.48738 0.17188 0.51273 0.22688 0.51557 0.24966 0.51561 0.25473 0.51574 0.25497 0.51558 0.25276 0.46496 0.13514 0.48996 0.18501 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.274541 -0.282036 -0.268728 -0.347776 -0.128385 -0.335828 -0.618753 -0.466269 -0.492234 0.244406 -0.616282 0.468672 -0.475380 0.183631 0.361676 -0.365638 -0.381021 -0.226580 -0.224818 -0.230936 0.242632 0.254111 0.255032 0.250225 0.247351 0.227550 0.278518 0.227275 0.242699 0.340733 0.260390 0.234768 0.229663 0.229290 0.231659 0.399892 0.325031 0.00000 -1.38672799e+00 -5.85415260e-01 -6.07005678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5247 -1.4880 -1.5429 4.1253 -115.4648 -131.1229 -109.6126 -11.0365 -3.5939 3.8897 3.2686 -12.3895 9.1208 -11.0365 -3.5939 3.8897 -169.6091 4.2631 34.6787 -137.2013 -72.7656 -5.0939 6.9232 -8.7852 13.9371 22.6831 -7871.7454 -1915.1522 -526.8382 -335.8449 403.5871 -70.3451 19.6282 230.3757 -15.7715 -2015.0903 -1488.9101 -344.2862 -60.7610 122.0732 42.3471 0 -969.5715484 6.04E-9 8.271E-6 2.4301425,-9.2112575,6.781115,-8.2053638,-2.6719905,2.8918856 C01 [X(C13H17N3O4)] -1.386728 -0.5854153 -0.6070057 @ -0.000011357 -0.000002289 0.000012068 -0.000002684 0.000009948 0.000002488 -0.000006534 -0.000008604 -0.000007568 0.000022420 0.000031650 0.000006962 -0.000001946 0.000000934 -0.000006124 0.000004003 -0.000006787 -0.000005715 -0.000016451 -0.000012435 0.000019755 0.000002665 -0.000019279 0.000010269 -0.000012190 -0.000008361 -0.000015045 0.000011642 -0.000004845 0.000014260 0.000007695 -0.000004639 0.000004629 0.000000134 -0.000000189 0.000000640 -0.000002575 0.000005590 -0.000008896 -0.000000418 -0.000009633 -0.000006893 0.000007220 -0.000019636 -0.000008305 -0.000003732 0.000010888 -0.000015368 0.000002006 0.000009442 0.000010977 0.000003125 -0.000006987 -0.000001956 0.000001430 0.000009839 -0.000004196 -0.000003337 -0.000003407 -0.000000433 -0.000002113 0.000004567 -0.000004813 0.000001056 -0.000003890 0.000003730 0.000001473 -0.000001190 0.000000816 0.000004201 0.000009083 0.000011801 -0.000002025 -0.000001013 0.000000823 -0.000003209 -0.000002396 -0.000000509 -0.000004051 -0.000004071 0.000003037 -0.000004210 0.000001291 -0.000006097 -0.000002623 0.000000084 0.000007133 -0.000005322 -0.000001092 0.000004228 -0.000001063 0.000001512 0.000002596 -0.000003104 0.000004433 -0.000001538 0.000003177 0.000000726 -0.000003848 0.000001220 0.000003239 -0.000000450 0.000003101 0.000002808 -0.000002544 0.000015748 0.000021788 -0.000010824 -0.000003373 -0.000007078 -0.000005089 262.15679999999986 AuxInfo=1/0/N:11,20,18,19,16,17,9,8,13,12,14,10,15,7,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:37OO1O1O1NNNCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s2s5s9;s5;;s1s12;s3s7s8;s1s4s6;s12;s12;s16;s17;s18s19;s8;s8;s9;s9;s11;s11;s11;s13;s13;s6;s16;s17;s18;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000297819 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H17N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15679999999986 0 1 AuxInfo=1/0/N:11,20,18,19,16,17,9,8,13,12,14,10,15,7,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:37OO1O1O1NNNCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s2s5s9;s5;;s1s12;s3s7s8;s1s4s6;s12;s12;s16;s17;s18s19;s8;s8;s9;s9;s11;s11;s11;s13;s13;s6;s16;s17;s18;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26444.inp" -scrdir="/scratch/" chk=000297819-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 000297819 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000032 0.100125 0.028292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.341943e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1522.4685857064 234 548 234 74 74 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:11,20,18,19,16,17,9,8,13,12,14,10,15,7,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:37OO1O1O1NNNCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s2s5s9;s5;;s1s12;s3s7s8;s1s4s6;s12;s12;s16;s17;s18s19;s8;s8;s9;s9;s11;s11;s11;s13;s13;s6;s16;s17;s18;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.223154 0.000000 7.398734 5.836859 0.000000 2.355931 3.717251 5.108459 0.000000 5.324663 2.332171 3.608924 3.735107 0.000000 2.275714 2.804209 6.172126 2.336407 3.664033 0.000000 5.215094 4.550982 2.331028 2.874051 2.960847 4.413838 0.000000 6.000083 3.711611 2.447923 4.088115 1.473654 4.292668 2.488984 0.000000 3.645074 2.433550 5.137947 2.814972 2.533436 1.463794 3.811385 3.017383 0.000000 4.260237 1.270471 4.769669 3.196134 1.386946 2.478561 3.594501 2.554560 1.555064 0.000000 6.247574 2.789690 3.984533 4.713007 1.478791 4.853111 3.660246 2.489141 3.893891 2.464319 0.000000 2.495693 6.530055 8.256152 3.466515 7.147314 4.399834 6.009113 7.482507 5.595632 6.347776 8.088092 0.000000 1.507853 5.347192 7.827043 2.794357 6.243640 3.662244 5.518147 6.833303 4.902346 5.373051 7.031646 1.512337 0.000000 6.179339 4.669581 1.269072 3.934504 2.556524 4.928319 1.373525 1.554032 3.942096 3.585422 3.208332 7.210085 6.692682 0.000000 1.390509 3.375739 6.069667 1.268692 4.051409 1.372044 3.972011 4.623935 2.445912 3.096462 5.098209 3.275919 2.460366 4.837873 0.000000 3.345096 6.900981 7.534658 3.366889 7.048037 4.741822 5.402858 7.113592 5.668920 6.473033 8.045586 1.419184 2.544363 6.620322 3.601859 0.000000 3.349668 7.562734 9.607044 4.784001 8.377052 5.298677 7.388498 8.739985 6.602435 7.465279 9.351985 1.418057 2.543355 8.553347 4.373550 2.447062 0.000000 4.585386 8.177816 8.328899 4.627744 8.192297 5.845359 6.374406 8.088308 6.712735 7.661744 9.262418 2.456309 3.842468 7.529741 4.846017 1.412194 2.824366 0.000000 4.590041 8.744612 10.243466 5.743325 9.361625 6.306733 8.127713 9.551612 7.519014 8.517891 10.418693 2.457832 3.843352 9.276761 5.445572 2.827731 1.412607 2.448519 0.000000 5.098250 9.019063 9.668227 5.680313 9.280885 6.545467 7.687156 9.261094 7.569121 8.606283 10.380103 2.839323 4.351658 8.822639 5.643711 2.449857 2.448003 1.414858 1.414598 0.000000 5.812162 3.972243 3.017379 4.053256 2.133959 3.933910 2.920347 1.102485 2.592311 2.716847 3.420758 7.247759 6.750585 2.178000 4.435949 6.851246 8.421418 7.718188 9.142084 8.827096 0.000000 7.065604 4.366579 2.496164 5.185261 2.111391 5.275967 3.348531 1.104427 3.920122 3.327819 2.636679 8.586852 7.921136 2.130513 5.698087 8.199198 9.842005 9.144704 10.644006 10.329289 1.771578 0.000000 4.366957 2.874855 5.773426 3.873346 3.105362 2.093483 4.755770 3.506445 1.104117 2.174451 4.422118 6.370817 5.739505 4.669355 3.340730 6.497327 7.239907 7.447989 8.105056 8.200204 2.902483 4.205475 0.000000 3.985474 3.334417 4.437285 2.658219 2.689155 2.088409 3.185914 2.621046 1.100737 2.229559 4.148896 5.515508 5.053425 3.302750 2.673502 5.314864 6.589809 6.240116 7.357833 7.204859 1.984707 3.593140 1.785746 0.000000 6.491531 3.576415 3.507816 4.726332 2.127423 5.368903 3.234689 2.742172 4.516198 3.200834 1.105245 8.076687 7.059757 2.886061 5.351040 7.921552 9.408408 9.125749 10.443989 10.319189 3.798781 2.909900 5.202073 4.588172 0.000000 7.229209 3.518585 4.207063 5.709650 2.133438 5.651349 4.430163 2.785761 4.534033 3.184129 1.105828 9.113963 8.085372 3.677497 6.052251 9.040339 10.362831 10.217058 11.405239 11.340733 3.682568 2.479978 4.852792 4.766307 1.798177 0.000000 5.994454 2.278526 5.010947 4.812368 2.102417 4.769608 4.345397 3.412684 4.046301 2.494900 1.099701 7.995604 6.795837 4.143694 5.014613 8.139743 9.200295 9.432489 10.362838 10.468423 4.218725 3.666600 4.557768 4.544510 1.802754 1.801493 0.000000 2.051381 5.727491 8.763813 3.743698 6.931873 4.296632 6.454028 7.671955 5.616385 5.974111 7.603514 2.180332 1.100887 7.608981 3.253179 3.437425 2.693053 4.612931 4.089671 4.874499 7.633276 8.738121 6.384457 5.920494 7.666965 8.660190 7.223598 0.000000 2.121116 5.141105 7.149243 2.404629 5.800297 3.880305 4.819007 6.374068 4.895495 5.122395 6.452423 2.180164 1.103064 6.064694 2.544197 2.717683 3.416493 4.104889 4.599094 4.874218 6.443722 7.442881 5.860653 4.970235 6.337057 7.537699 6.256614 1.811680 0.000000 2.391160 3.007288 7.125810 3.215006 4.353733 1.019878 5.406102 5.119301 2.163195 3.031873 5.441599 4.685093 3.895395 5.880379 2.057157 5.266202 5.366630 6.339183 6.423869 6.854512 4.747042 6.033968 2.380844 2.965252 6.060667 6.188889 5.199669 4.307092 4.308578 0.000000 3.402016 6.370739 6.507933 2.679756 6.255523 4.467488 4.376627 6.248614 5.181203 5.846177 7.205250 2.174662 2.740227 5.629746 3.273859 1.095786 3.436694 2.183229 3.923451 3.445947 6.076449 7.317707 6.103618 4.732909 6.999357 8.193657 7.380212 3.762526 2.512860 5.161571 0.000000 3.421504 7.597416 10.270575 5.267851 8.697647 5.477372 8.018688 9.215873 6.878320 7.672214 9.611953 2.178921 2.746439 9.156441 4.661445 3.440725 1.097011 3.921376 2.178590 3.441972 8.922760 10.309743 7.451068 7.032671 9.738349 10.622336 9.340632 2.470087 3.735823 5.354542 4.340992 0.000000 5.396853 8.656227 8.048011 5.013881 8.379968 6.390303 6.285640 8.091157 7.066603 8.009710 9.457126 3.447649 4.719363 7.389510 5.428762 2.176546 3.920016 1.095653 3.441575 2.179729 7.711909 9.098964 7.808361 6.442446 9.248422 10.369115 9.743720 5.568479 4.810787 6.993451 2.514794 5.017026 0.000000 5.403327 9.589109 11.309453 6.758470 10.327779 7.126541 9.200632 10.549675 8.385022 9.420420 11.394421 3.449055 4.719873 10.331239 6.357876 3.923349 2.177916 3.442034 1.095624 2.180177 10.104450 11.639066 8.894651 8.275929 11.459808 12.374358 11.297209 4.786753 5.547304 7.129066 5.019068 2.508043 4.347770 0.000000 6.159335 10.030151 10.371287 6.663188 10.197375 7.498742 8.501745 10.079012 8.464357 9.561778 11.331599 3.935161 5.447496 9.598841 6.657477 3.442813 3.441219 2.181267 2.180456 1.095839 9.593937 11.123942 9.047749 8.033049 11.257238 12.268482 11.468669 5.950411 5.950059 7.808444 4.352507 4.347394 2.511851 2.511776 0.000000 4.189683 3.880703 3.277235 1.866229 2.777553 3.481037 1.033302 2.711035 3.100598 3.007567 3.649936 5.146610 4.565303 2.139975 2.949320 4.700155 6.514168 5.789427 7.340641 7.031371 2.980994 3.738780 4.139225 2.608485 3.421230 4.556863 4.122219 5.490248 3.930887 4.465567 3.743236 7.084304 5.860890 8.396970 7.913028 0.000000 5.692254 5.466646 2.542442 3.355944 3.942513 5.207981 1.020783 3.416486 4.750950 4.577897 4.478539 6.098726 5.741713 2.047401 4.571564 5.333834 7.492625 6.209869 8.141308 7.582848 3.833610 4.160554 5.715640 4.075029 3.869976 5.234670 5.146698 6.692768 4.949343 6.205400 4.250808 8.200953 6.002532 9.232652 8.345687 1.761585 0.000000 C13H17N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:11,20,18,19,16,17,9,8,13,12,14,10,15,7,6,5,3,2,4,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:37OO1O1O1NNNCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s2s5s9;s5;;s1s12;s3s7s8;s1s4s6;s12;s12;s16;s17;s18s19;s8;s8;s9;s9;s11;s11;s11;s13;s13;s6;s16;s17;s18;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6184122 0.1530362 0.1316291 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= 11935 NPrTT= 61197 LenC2= 10133 LenP2D= 32027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.11D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -969.137781516225 -968.841004165165 0.296777351060 -969.420053337852 -0.579049172687 -969.496750431471 -0.076697093619 -969.557162494801 -0.060412063330 -969.568968901068 -0.011806406268 -969.571373987722 -0.002405086654 -969.571464413001 -0.000090425279 -969.571487904151 -0.000023491150 -969.571556569383 -0.000068665232 -969.571553309607 0.000003259775 -969.571557289450 -0.000003979842 -969.571557276388 0.000000013061 -969.571557318287 -0.000000041898 -969.571557324465 -0.000000006179 -969.571557324885 -0.000000000420 -969.571557324890 -0.000000000005 -969.571557324926 -0.000000000036 -969.571557325 18 9.650156102568e+02 -5.310145929686e+03 1.853090176397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501093. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.13D+02 7.75D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.18D+02 2.62D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 4.61D-01 5.07D-02. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.51D-04 7.34D-04. 80 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.84D-08 1.26D-05. 8 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.36D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 8.30D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.779 -11.588 178.638 8.440 6.145 117.481 337.338 -54.421 366.353 18.538 19.867 203.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2804.800S 2018-04-21T09:18:20.000+02:00 -18.81282 -18.76583 -18.73928 -18.72956 -14.04933 -14.04773 -14.00915 -10.06241 -10.00902 -10.00225 -9.96679 -9.96640 -9.95391 -9.92640 -9.92551 -9.91736 -9.91725 -9.91644 -9.91547 -9.91397 -1.02245 -0.95634 -0.94063 -0.94020 -0.87173 -0.86621 -0.81660 -0.78780 -0.71959 -0.69366 -0.68401 -0.68121 -0.64862 -0.62530 -0.56258 -0.55705 -0.54407 -0.54035 -0.51452 -0.50702 -0.48422 -0.47873 -0.46846 -0.45943 -0.44276 -0.43049 -0.42256 -0.41982 -0.41399 -0.40531 -0.39172 -0.38691 -0.38341 -0.37703 -0.37296 -0.37248 -0.35832 -0.34846 -0.33878 -0.33570 -0.32761 -0.32491 -0.31973 -0.31874 -0.30457 -0.26486 -0.25389 -0.24536 -0.23590 -0.23370 -0.22649 -0.22245 -0.21157 -0.19321 -0.05847 -0.04745 -0.03971 -0.02538 -0.02240 0.04199 0.05823 0.06471 0.07864 0.08271 0.08920 0.09088 0.09429 0.10731 0.11076 0.12167 0.12288 0.12992 0.13077 0.13614 0.14132 0.14515 0.14838 0.15147 0.16368 0.16857 0.17269 0.17806 0.18064 0.19517 0.19980 0.20761 0.21401 0.22446 0.23423 0.23926 0.24755 0.25334 0.26057 0.26768 0.27403 0.27859 0.28346 0.29323 0.30107 0.30331 0.31523 0.32028 0.32679 0.33625 0.33821 0.34213 0.34408 0.35066 0.36083 0.36761 0.36975 0.37228 0.37461 0.39158 0.39329 0.40010 0.40735 0.41214 0.41753 0.42623 0.43252 0.44941 0.45616 0.46026 0.47129 0.47762 0.48706 0.49872 0.50020 0.50752 0.51636 0.52068 0.54043 0.57152 0.58477 0.60001 0.61323 0.61606 0.63138 0.65290 0.65528 0.67483 0.69941 0.70647 0.72036 0.73015 0.75246 0.76447 0.78348 0.79150 0.80991 0.81588 0.82862 0.83993 0.85680 0.86099 0.86794 0.89057 0.90176 0.90306 0.92154 0.94224 0.95196 0.96975 0.97522 0.98827 0.99411 1.01714 1.01857 1.02425 1.03791 1.06021 1.09603 1.10135 1.11008 1.12452 1.13971 1.15689 1.17598 1.18042 1.21192 1.25160 1.28393 1.31188 1.32343 1.37375 1.40484 1.44433 1.45846 1.48611 1.66835 1.69504 1.71845 1.75310 22.28726 22.34615 22.40687 22.43515 22.51127 22.54316 22.54404 22.57290 22.58622 22.59944 22.64454 22.66233 22.76563 31.46222 31.47951 31.48647 41.51054 41.53153 41.55720 41.56572 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.274552 -0.282167 -0.268690 -0.347848 -0.128632 -0.335724 -0.618741 -0.466133 -0.492354 0.244780 -0.616108 0.468618 -0.475455 0.183500 0.361744 -0.365579 -0.381107 -0.226576 -0.224780 -0.230938 0.242581 0.254085 0.255040 0.250241 0.247315 0.227520 0.278448 0.227309 0.242704 0.340735 0.260408 0.234789 0.229659 0.229276 0.231669 0.399921 0.325039 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C C C C C C C C C C -0.274552 -0.282167 -0.268690 -0.347848 -0.128632 0.005012 0.106219 0.030533 0.012927 0.244780 0.137175 0.468618 -0.005442 0.183500 0.361744 -0.105171 -0.146317 0.003082 0.004497 0.000731 0.00000 1.33350663e+00 -6.42619161e-01 6.65655544e-01 2.16778546e+02 -1.15882435e+01 1.78638227e+02 8.44029704e+00 6.14507291e+00 1.17480976e+02 -4.7992 0.0002 0.0004 0.0007 3.6314 7.0918 14.2227 21.2131 29.6269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8923 20.9031 29.4803 44.8995 54.4361 67.0126 76.7083 97.5496 107.3501 134.9272 153.9191 157.7165 195.5783 227.1458 271.5122 289.6008 308.0698 331.0605 372.7880 376.6657 400.3778 403.8464 438.3240 465.7124 487.3665 529.2744 535.3766 547.1952 573.7734 601.6852 617.6202 648.3483 663.8535 694.8770 703.7305 715.1040 759.3062 803.2808 815.4686 817.3887 836.6908 843.0350 857.4494 913.1873 928.3111 936.8904 964.7835 974.7372 981.7852 990.7326 1001.1266 1017.7678 1027.6215 1081.6297 1091.5103 1097.4208 1124.6737 1136.1554 1174.4065 1189.5429 1193.5142 1222.7695 1227.5959 1237.8863 1239.3745 1269.4184 1313.3357 1329.3072 1331.7711 1352.2735 1360.8944 1386.0210 1400.4363 1417.9143 1442.6228 1446.2554 1462.9718 1472.1480 1481.8079 1485.3580 1487.9581 1494.2797 1594.8853 1596.7624 1613.1063 1615.2010 1628.9927 1665.9445 2983.0976 3024.0074 3033.2398 3042.4014 3064.6029 3085.3538 3101.8655 3116.9865 3121.8742 3128.0238 3129.2858 3141.1987 3152.1670 3166.1163 3326.3813 3584.7137 3598.7405 5.0422 5.1567 4.1869 5.5914 5.1482 8.6204 5.0166 5.9920 7.1663 1.0893 5.8786 3.3325 4.4425 4.0605 3.9720 4.2722 4.7099 3.6272 2.8486 3.2982 4.3451 2.8129 2.1385 3.6463 2.4451 4.0847 1.6167 2.8428 2.7293 3.8160 6.2025 4.3970 1.8240 3.7436 1.7809 5.8019 2.1532 3.0996 2.3503 1.6585 3.9772 3.9476 1.2480 3.7299 2.9533 1.6209 2.1984 1.8243 1.4158 5.5226 1.3357 2.4694 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