Gaussian 09 GINC-KIMIK2019 CBGUSER 000088231 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.1641999999998 0 1 AuxInfo=1/0/N:20,19,17,11,14,21,8,18,12,7,15,13,9,10,16,6,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:34OOOO1O1N2C3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s2s8;s7;s1s9;s3s10;s11s13;;s1s5s15;s15;s6s15;s17;s2;s6s19;s8;s11;s12;s12;s14;s17;s18;s19;s3;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20832.inp" -scrdir="/scratch/" chk=000088231.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088231 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 16 16 16 16 16 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 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 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 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 14 15 15 15 17 17 18 19 19 20 20 20 21 12 16 10 20 13 30 9 16 18 21 8 9 11 10 22 12 13 14 23 24 25 14 26 16 17 18 19 27 28 21 29 31 32 33 34 1.4156 1.3643 1.3623 1.4263 1.3623 0.9727 1.2477 1.2213 1.3519 1.352 1.3949 1.4542 1.395 1.3948 1.0858 1.5344 1.3948 1.3948 1.0868 1.0956 1.0956 1.395 1.0867 1.4847 1.3741 1.3693 1.3904 1.0855 1.0842 1.3855 1.084 1.0935 1.0945 1.0947 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 13 18 8 8 9 7 7 10 4 4 7 2 2 8 7 7 14 1 1 1 9 9 24 3 3 10 11 11 13 16 16 17 1 1 5 15 15 19 6 6 15 17 17 21 2 2 2 31 31 32 6 6 19 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 16 20 30 21 9 11 11 10 22 22 7 12 12 8 13 13 14 23 23 9 24 25 24 25 25 10 14 14 13 26 26 17 18 18 5 15 15 19 27 27 15 28 28 21 29 29 31 32 33 32 33 33 19 34 34 116.2925 117.0226 109.0052 116.3678 120.0145 120.0015 119.984 119.9969 122.1152 117.8878 121.0729 118.978 119.949 119.4623 120.5364 120.0013 120.0017 121.3851 118.6133 111.2646 108.8831 108.6471 108.3819 108.4365 111.2424 120.5602 119.4323 120.0075 119.9912 119.2468 120.762 119.888 119.8976 120.2145 125.7404 110.9971 123.2624 118.5848 122.1178 119.2974 122.8836 113.2517 123.8647 117.9113 121.0253 121.0634 108.2591 110.6394 110.4888 108.6468 108.6493 110.0935 124.0381 115.1728 120.7891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 12 12 20 20 10 10 10 30 30 21 21 18 18 9 9 11 11 8 8 11 11 8 8 9 9 7 7 22 22 4 4 4 7 7 7 2 2 8 8 7 7 23 23 3 3 10 10 17 17 18 18 16 16 18 18 16 16 17 17 15 15 27 27 17 17 29 29 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 12 12 12 16 16 10 10 20 20 20 13 13 18 18 21 21 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 9 24 25 5 15 8 13 31 32 33 10 14 15 28 19 34 10 22 10 22 4 12 4 12 14 23 14 23 2 13 2 13 1 24 25 1 24 25 3 14 3 14 13 26 13 26 11 26 11 26 1 5 1 5 19 27 19 27 6 28 6 28 21 29 21 29 6 34 6 34 179.9992 60.6092 -60.6938 0.0048 -179.9375 -89.9922 90.0117 -179.5417 -60.5916 61.5932 -179.9325 0.0256 -0.0017 -179.9963 -0.0059 179.9989 -179.9936 0.1405 -0.0048 -179.8707 -179.923 -0.0133 0.0881 179.9978 0.0048 -179.9963 179.9936 -0.0074 179.9996 -0.0043 -0.1289 179.8672 -1.4245 118.2637 -120.857 178.6638 -61.6479 59.2314 -0.0328 -179.9906 179.9712 0.0133 0.0043 -179.9854 -179.9947 0.0157 -179.9717 0.0178 -0.0133 179.9762 179.9467 0.0027 -0.0542 -179.9983 -179.9942 -0.0041 0.0067 179.9969 -179.9979 -0.0039 0.0012 179.9952 -0.0135 179.9973 179.996 0.0068 0.0137 -179.9914 -179.9971 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9269 LenP2D= 29561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.12D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00317 0.00621 0.00969 0.01366 0.01485 0.01913 0.01975 0.02049 0.02153 0.02156 0.02158 0.02161 0.02167 0.02169 0.02222 0.02245 0.02276 0.02297 0.02321 0.02337 0.02375 0.02434 0.02456 0.02769 0.03576 0.05878 0.06421 0.07079 0.10060 0.10804 0.11009 0.13783 0.14068 0.15147 0.15946 0.15993 0.15999 0.16000 0.16004 0.16013 0.16082 0.16151 0.16350 0.20807 0.22012 0.22101 0.22350 0.23247 0.23562 0.23600 0.24234 0.24704 0.24755 0.25004 0.25020 0.25046 0.25219 0.25455 0.27074 0.28943 0.30853 0.34068 0.34200 0.34207 0.34406 0.34426 0.35174 0.35206 0.35292 0.35342 0.35383 0.35503 0.35568 0.35640 0.37215 0.38064 0.42347 0.42676 0.43504 0.44378 0.45915 0.46432 0.46526 0.47600 0.48922 0.49337 0.51114 0.51348 0.52343 0.52804 0.53892 0.54825 0.56882 0.84605 0.93168 RFO step: Lambda=-2.02968133D-08. 1 2 0.00056168 0.00000040 0.00000036 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.77345 2.63933 2.64511 2.79641 2.65060 1.87048 2.38380 2.37442 2.57890 2.58515 2.68411 2.82564 2.68469 2.66461 2.06861 2.90296 2.69908 2.65136 2.06738 2.09209 2.09215 2.67772 2.07550 2.81328 2.67945 2.68643 2.66247 2.06906 2.06772 2.67531 2.06758 2.07903 2.08035 2.09139 2.07136 2.01980 2.07750 1.93290 2.04840 2.14492 2.07533 2.06292 2.12269 2.13406 2.02642 2.12899 2.12096 2.03324 2.02856 2.18086 2.07104 2.09672 2.06808 2.11838 1.89014 1.91439 1.91382 1.93692 1.93554 1.87309 2.06158 2.12826 2.09318 2.10702 2.09452 2.08151 2.07241 2.13840 2.07238 2.14877 1.94435 2.19007 2.07247 2.07978 2.13094 2.14656 2.03812 2.09850 2.06927 2.11518 2.09873 1.82302 1.94079 1.92608 1.93449 1.91773 1.91985 2.15728 2.01792 2.10798 3.13417 1.01795 -1.03483 0.00248 -3.13886 -2.41160 0.81059 3.04354 -1.15220 0.98331 3.09644 -0.02550 -0.00053 3.14100 0.00016 -3.14119 3.13507 -0.00164 -0.01197 3.13451 3.12862 -0.01341 -0.00757 3.13359 0.01453 -3.13233 -3.13225 0.00408 -3.07550 -0.00919 0.06149 3.12781 0.00332 2.10556 -2.09739 -3.13784 -1.03560 1.04464 -0.03523 3.08712 -3.09442 0.02793 0.00421 3.12800 -3.13196 -0.00818 3.09581 -0.02810 -0.02577 3.13349 3.13571 -0.00562 -0.00600 3.13586 3.14157 -0.00037 0.00009 3.14133 -3.14107 0.00059 0.00041 -3.14112 -0.00043 3.14115 3.14153 -0.00008 0.00032 -3.14152 -3.14126 0.00008 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -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 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00001 -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 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-0.00010 0.00000 -0.00007 0.00007 -0.00001 -0.00003 0.00003 -0.00004 -0.00013 0.00001 0.00008 0.00006 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00012 0.00002 0.00000 0.00049 0.00041 -0.00138 -0.00138 -0.00144 -0.00011 -0.00019 0.00001 0.00004 -0.00002 0.00002 0.00004 0.00006 -0.00001 0.00001 0.00002 -0.00002 0.00007 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00009 -0.00002 -0.00011 -0.00004 0.00002 -0.00003 0.00010 0.00006 0.00001 0.00014 0.00004 0.00012 -0.00005 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00007 0.00005 -0.00002 -0.00004 0.00008 0.00006 0.00009 0.00007 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00005 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00005 0.00003 -0.00001 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 0.00002 0.00000 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0.00008 0.00006 0.00004 0.00005 0.00002 -0.00012 0.00007 -0.00010 0.00009 0.00004 -0.00001 0.00001 0.00021 -0.00004 -0.00001 0.00002 -0.00008 0.00006 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00006 -0.00007 0.00000 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00010 -0.00005 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00027 0.00004 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00005 0.00011 -0.00013 0.00002 0.00000 0.00008 -0.00008 -0.00005 -0.00002 0.00001 -0.00002 -0.00002 0.00011 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00007 -0.00006 -0.00001 0.00000 0.00010 -0.00010 -0.00001 -0.00006 0.00007 -0.00001 -0.00004 0.00005 -0.00001 -0.00016 0.00000 0.00008 0.00006 0.00003 0.00000 -0.00001 0.00001 -0.00016 -0.00009 -0.00021 -0.00002 0.00000 0.00047 0.00050 -0.00200 -0.00199 -0.00207 -0.00052 -0.00059 0.00002 -0.00009 0.00006 -0.00008 -0.00006 -0.00001 0.00000 0.00005 0.00005 0.00005 -0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00008 0.00001 -0.00003 -0.00004 -0.00008 0.00016 0.00009 0.00020 0.00015 0.00008 0.00019 0.00000 0.00007 0.00003 0.00010 0.00011 0.00007 0.00005 0.00000 -0.00007 -0.00003 -0.00015 -0.00010 0.00003 0.00005 0.00004 0.00006 0.00003 0.00003 0.00002 0.00002 -0.00007 0.00005 -0.00006 0.00006 0.00006 0.00004 0.00005 0.00003 -0.00010 0.00005 -0.00008 0.00007 2.77349 2.63932 2.64512 2.79661 2.65056 1.87047 2.38382 2.37434 2.57896 2.58516 2.68412 2.82560 2.68469 2.66463 2.06861 2.90302 2.69901 2.65137 2.06737 2.09207 2.09214 2.67776 2.07550 2.81338 2.67940 2.68639 2.66251 2.06905 2.06771 2.67531 2.06758 2.07903 2.08035 2.09136 2.07136 2.01982 2.07723 1.93294 2.04839 2.14490 2.07532 2.06296 2.12270 2.13408 2.02640 2.12899 2.12091 2.03329 2.02867 2.18073 2.07106 2.09672 2.06816 2.11829 1.89009 1.91437 1.91383 1.93690 1.93552 1.87320 2.06158 2.12829 2.09316 2.10703 2.09450 2.08152 2.07240 2.13838 2.07240 2.14884 1.94429 2.19006 2.07247 2.07988 2.13084 2.14655 2.03806 2.09857 2.06926 2.11514 2.09878 1.82301 1.94063 1.92607 1.93457 1.91779 1.91988 2.15729 2.01790 2.10799 3.13401 1.01786 -1.03504 0.00246 -3.13886 -2.41114 0.81109 3.04154 -1.15419 0.98124 3.09592 -0.02609 -0.00051 3.14091 0.00022 -3.14127 3.13500 -0.00166 -0.01197 3.13456 3.12867 -0.01336 -0.00758 3.13358 0.01449 -3.13230 -3.13223 0.00416 -3.07550 -0.00922 0.06145 3.12773 0.00347 2.10565 -2.09719 -3.13769 -1.03552 1.04483 -0.03523 3.08719 -3.09438 0.02803 0.00433 3.12807 -3.13191 -0.00818 3.09574 -0.02813 -0.02592 3.13339 3.13574 -0.00557 -0.00596 3.13592 -3.14159 -0.00034 0.00011 3.14135 -3.14114 0.00063 0.00035 -3.14106 -0.00037 3.14119 3.14158 -0.00005 0.00022 -3.14148 -3.14134 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.003914 0.000562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.581627e-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 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 14 15 15 15 17 17 18 19 19 20 20 20 21 12 16 10 20 13 30 9 16 18 21 8 9 11 10 22 12 13 14 23 24 25 14 26 16 17 18 19 27 28 21 29 31 32 33 34 1.4676 1.3967 1.3997 1.4798 1.4026 0.9898 1.2615 1.2565 1.3647 1.368 1.4204 1.4953 1.4207 1.4101 1.0947 1.5362 1.4283 1.403 1.094 1.1071 1.1071 1.417 1.0983 1.4887 1.4179 1.4216 1.4089 1.0949 1.0942 1.4157 1.0941 1.1002 1.1009 1.1067 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 13 18 8 8 9 7 7 10 4 4 7 2 2 8 7 7 14 1 1 1 9 9 24 3 3 10 11 11 13 16 16 17 1 1 5 15 15 19 6 6 15 17 17 21 2 2 2 31 31 32 6 6 19 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 16 20 30 21 9 11 11 10 22 22 7 12 12 8 13 13 14 23 23 9 24 25 24 25 25 10 14 14 13 26 26 17 18 18 5 15 15 19 27 27 15 28 28 21 29 29 31 32 33 32 33 33 19 34 34 115.7258 119.0317 110.7469 117.3647 122.8949 118.9076 118.1968 121.6214 122.2727 116.1054 121.9822 121.5218 116.4959 116.2279 124.9541 118.662 120.133 118.4923 121.3739 108.2973 109.6866 109.6538 110.9771 110.8984 107.3204 118.1199 121.9404 119.9301 120.7233 120.0073 119.2617 118.7402 122.5212 118.7386 123.1155 111.403 125.4815 118.7439 119.1624 122.0937 122.9889 116.7758 120.2353 118.5606 121.191 120.2484 104.4512 111.1992 110.356 110.838 109.8776 109.9996 123.6032 115.6182 120.7786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 12 12 20 20 10 10 10 30 30 21 21 18 18 9 9 11 11 8 8 11 11 8 8 9 9 7 7 22 22 4 4 4 7 7 7 2 2 8 8 7 7 23 23 3 3 10 10 17 17 18 18 16 16 18 18 16 16 17 17 15 15 27 27 17 17 29 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 12 12 12 16 16 10 10 20 20 20 13 13 18 18 21 21 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 9 24 25 5 15 8 13 31 32 33 10 14 15 28 19 34 10 22 10 22 4 12 4 12 14 23 14 23 2 13 2 13 1 24 25 1 24 25 3 14 3 14 13 26 13 26 11 26 11 26 1 5 1 5 19 27 19 27 6 28 6 28 21 29 21 29 6 34 6 179.5746 58.3245 -59.2912 0.1419 -179.8434 -138.1746 46.4435 174.3821 -66.0163 56.3396 177.4128 -1.4609 -0.0304 179.9662 0.0092 -179.9771 179.626 -0.0942 -0.6859 179.594 179.2567 -0.7684 -0.4335 179.5414 0.8323 -179.4692 -179.4648 0.2337 -176.2134 -0.5265 3.5231 179.21 0.19 120.6394 -120.1713 -179.7851 -59.3356 59.8536 -2.0184 176.8787 -177.297 1.6001 0.2414 179.2211 -179.4482 -0.4686 177.377 -1.6102 -1.4768 179.536 179.6629 -0.322 -0.3435 179.6715 -180.001 -0.0212 0.0052 179.985 -179.97 0.0335 0.0236 -179.9729 -0.0246 179.9746 179.9962 -0.0046 0.0182 -179.9961 -179.981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1641999999998 AuxInfo=1/0/N:20,19,17,11,14,21,8,18,12,7,15,13,9,10,16,6,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:34OOOO1O1N2C3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s2s8;s7;s1s9;s3s10;s11s13;;s1s5s15;s15;s6s15;s17;s2;s6s19;s8;s11;s12;s12;s14;s17;s18;s19;s3;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.508930 0.000000 7.852960 2.779625 0.000000 2.662200 5.967979 6.338322 0.000000 2.301997 6.833799 8.831200 4.843403 0.000000 4.006150 10.512497 11.663610 5.551608 4.766963 0.000000 3.787562 3.655404 4.151835 2.354711 5.239679 7.512564 0.000000 4.318147 2.381287 3.663951 3.605556 5.176784 8.274489 1.394882 0.000000 2.435940 4.848989 5.606055 1.247743 4.235587 6.058991 1.454226 2.467758 0.000000 5.712673 1.362309 2.394473 4.768980 6.468884 9.659586 2.415897 1.394799 3.746652 0.000000 4.902513 4.152002 3.655117 2.798853 6.569509 8.321823 1.394973 2.416103 2.467458 2.789733 0.000000 1.415632 5.095481 6.512217 2.401283 2.718943 5.417698 2.587836 2.920504 1.534359 4.314497 3.866685 0.000000 6.505550 2.394224 1.362268 5.003142 7.586077 10.301450 2.789612 2.415897 4.243837 1.394820 2.415888 5.183430 0.000000 6.166303 3.663999 2.381020 4.192509 7.629301 9.700184 2.416034 2.789880 3.746509 2.416103 1.394799 5.003718 1.394951 0.000000 2.348872 8.620556 10.170891 4.762968 2.384271 2.390099 6.135742 6.573815 4.771959 7.962644 7.229816 3.663032 8.833153 8.512303 0.000000 1.364291 7.166175 8.843781 4.026442 1.221255 3.735286 4.935885 5.201405 3.698188 6.574604 6.151734 2.361416 7.530233 7.349492 1.484692 0.000000 3.625340 9.568899 11.318684 6.126792 2.844356 2.795264 7.374105 7.673380 6.060710 9.040275 8.527725 4.825495 10.003440 9.775905 1.374135 2.475038 0.000000 2.657475 9.165954 10.385080 4.429604 3.595136 1.351890 6.242749 6.945782 4.796314 8.335368 7.136974 4.071455 9.024472 8.495367 1.369273 2.471006 2.378426 0.000000 4.723413 10.898879 12.541731 7.013267 4.231567 2.417594 8.510923 8.927224 7.133760 10.309292 9.579401 6.030211 11.207500 10.878948 2.376917 3.743643 1.390398 2.728714 0.000000 7.059176 1.426266 3.404527 6.682799 7.203799 11.014090 4.456254 3.218548 5.561981 2.378173 4.965284 5.689942 3.232836 4.466667 9.069273 7.619073 9.948606 9.675665 11.286645 0.000000 4.819304 11.270291 12.643560 6.716887 4.973081 1.352026 8.516227 9.136394 7.078170 10.531053 9.434532 6.221276 11.286500 10.790745 2.696493 4.180774 2.378326 2.297638 1.385526 11.716819 0.000000 3.952143 2.582675 4.522876 3.963705 4.362176 7.957246 2.176016 1.085809 2.720828 2.131014 3.413822 2.551975 3.385153 3.875156 6.039391 4.592137 7.019362 6.606797 8.332352 3.256485 8.688758 0.000000 5.015401 5.238609 4.518480 2.523802 6.943708 8.031497 2.169369 3.410101 2.708130 3.876303 1.086798 4.235030 3.391269 2.139737 7.247341 6.346784 8.595007 6.948908 9.530031 6.022138 9.228898 4.329897 0.000000 2.051422 4.843490 6.467164 3.085341 2.697674 5.894096 2.866168 2.893603 2.148233 4.212708 4.175199 1.095623 5.192547 5.177515 3.998903 2.639054 5.027439 4.563019 6.284307 5.605164 6.595773 2.358760 4.660855 0.000000 2.048429 4.805395 6.439039 3.100370 2.695847 5.890981 2.850187 2.861394 2.148899 4.179798 4.164583 1.095567 5.166222 5.160164 3.995993 2.636046 5.025076 4.559768 6.281894 5.139301 6.592961 2.319619 4.659086 1.808439 0.000000 7.048007 4.552526 2.632331 4.844635 8.635156 10.395614 3.395698 3.876507 4.612288 3.405929 2.146497 5.967291 2.162745 1.086695 9.375999 8.283500 10.672767 9.247832 11.722604 5.289868 11.544058 4.961847 2.446197 6.175982 6.161639 0.000000 4.042034 9.418815 11.384393 6.673335 2.588757 3.880682 7.617088 7.720939 6.413958 9.040288 8.862464 5.029352 10.111745 10.032826 2.156998 2.716111 1.085501 3.375257 2.142109 9.737281 3.364366 6.946118 9.054171 5.095880 5.094052 10.987074 0.000000 2.350088 8.697971 9.672562 3.512104 3.959269 2.039705 5.524249 6.388456 4.072601 7.751985 6.285302 3.664978 8.311412 7.667225 2.169092 2.740915 3.385356 1.084217 3.810600 9.260392 3.246440 6.206308 6.000460 4.268091 4.264583 8.356091 4.309515 0.000000 5.712913 11.713407 13.472063 8.072747 4.923269 3.390732 9.492500 9.831168 8.141422 11.199333 10.599013 6.968774 12.151285 11.879086 3.369712 4.630490 2.159160 3.812404 1.084012 12.060113 2.155160 9.173410 10.583383 7.161461 7.159311 12.744909 2.480363 4.893522 0.000000 8.335473 3.737670 0.972661 6.558830 9.498666 12.020282 4.556720 4.330187 5.987328 3.193892 3.771892 7.053645 1.914378 2.382856 10.678312 9.411038 11.878800 10.781003 13.055145 4.321756 13.064935 5.278828 4.454627 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85933 0.94650 0.87981 0.99972 1.19837 1.26720 0.14950 0.34217 0.45251 1.13215 0.85960 0.93072 0.88902 1.33186 1.04958 1.10824 0.43152 0.21211 0.32303 1.13224 0.85947 0.94915 0.88265 1.02706 1.15021 1.30321 0.24635 0.32243 0.50994 1.13252 0.85916 0.97659 0.86061 1.31076 1.11320 0.95028 0.40349 0.24152 0.34499 1.13247 0.85920 0.97320 0.84515 1.30752 1.07781 1.01770 0.42504 0.21780 0.37054 1.15979 0.83028 0.89564 0.73426 0.94066 1.16837 0.81348 -0.12793 0.28439 0.28360 1.17424 0.81384 0.75410 0.40309 0.91456 0.92944 0.81973 -0.09613 -0.34400 0.22563 1.17431 0.81387 0.74987 0.58306 0.93062 0.95011 0.76543 0.11104 0.16835 0.24599 1.17454 0.81371 0.78891 0.32930 0.93787 0.86996 0.68996 0.07975 0.08567 0.18002 1.17429 0.81388 0.76460 0.28860 0.93674 0.80513 0.85117 -0.01564 -0.05021 0.19639 1.17435 0.81398 0.75420 0.55063 0.92396 0.96253 0.74004 0.10718 0.16775 0.19934 1.17423 0.81410 0.74223 0.63060 0.72627 0.94284 0.98555 0.03248 0.12621 0.18314 1.17436 0.81384 0.77887 0.28445 0.78249 0.97696 0.81380 0.00984 -0.01287 0.19284 1.17428 0.81405 0.74449 0.54706 0.93930 0.91165 0.80925 0.12208 0.06123 0.27326 1.17424 0.81381 0.75870 0.40749 0.90868 0.94739 0.81333 -0.07911 -0.19977 0.23020 1.17450 0.81383 0.80622 0.18947 0.90290 0.84516 0.74844 0.07702 0.09765 0.16055 1.17436 0.81399 0.75973 0.51425 0.93659 0.97070 0.72688 -0.00742 0.18698 0.20086 1.17436 0.81391 0.76638 0.55787 0.92286 0.95770 0.73228 0.14947 0.18412 0.18867 1.17434 0.81411 0.75730 0.48649 0.94517 0.93520 0.76320 0.07651 0.00337 0.23622 1.17431 0.81432 0.74893 0.67330 0.96750 0.91367 0.77851 0.18129 0.17447 0.10411 1.17441 0.81413 0.77333 0.47893 0.93861 0.92063 0.73983 0.14019 0.15271 0.21176 0.51753 0.20776 0.51263 0.20188 0.51196 0.23573 0.51295 0.24168 0.51719 0.25161 0.51427 0.20377 0.51453 0.17494 0.51755 0.23870 0.49162 0.14374 0.51638 0.24244 0.51790 0.25214 0.51930 0.26719 0.52141 0.22650 -3.6385 -1.4303 -1.5772 4.2157 -89.2491 -124.5056 -121.7396 -24.0545 10.4421 5.3798 22.5823 -12.6742 -9.9081 -24.0545 10.4421 5.3798 19.4693 -0.3087 6.5157 -73.4079 19.2405 -42.6053 1.8168 -0.3107 -8.9099 -16.9167 -10054.6582 -1432.7129 -185.7227 -1043.7936 250.5618 -85.0607 16.5776 -24.8858 -9.7828 -2045.7575 -2138.8460 -280.3112 99.3912 49.2309 6.9515 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 0 274.1641999999998 AuxInfo=1/0/N:20,19,17,11,14,21,8,18,12,7,15,13,9,10,16,6,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:34OOOO1O1N2C3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s2s8;s7;s1s9;s3s10;s11s13;;s1s5s15;s15;s6s15;s17;s2;s6s19;s8;s11;s12;s12;s14;s17;s18;s19;s3;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.577541 0.000000 7.977579 2.893017 0.000000 2.675445 6.079251 6.472728 0.000000 2.333874 6.835445 8.922490 4.879523 0.000000 4.128321 10.705611 11.931015 5.700679 4.886940 0.000000 3.815626 3.709672 4.241878 2.413539 5.244678 7.690427 0.000000 4.404786 2.385795 3.710537 3.705716 5.222360 8.494478 1.420372 0.000000 2.435051 4.944847 5.736400 1.261453 4.244052 6.197192 1.495267 2.561286 0.000000 5.814350 1.399733 2.428142 4.883987 6.529746 9.895706 2.471001 1.410052 3.855422 0.000000 4.936964 4.242278 3.743014 2.840531 6.596096 8.507246 1.420675 2.446765 2.502319 2.846780 0.000000 1.467649 5.112010 6.592801 2.444869 2.733531 5.594419 2.577830 2.957679 1.536180 4.366924 3.877342 0.000000 6.595151 2.508001 1.402639 5.093506 7.653614 10.530352 2.840186 2.441358 4.334715 1.428293 2.451079 5.232757 0.000000 6.216323 3.776893 2.465402 4.243127 7.668625 9.895447 2.447063 2.811836 3.797987 2.463226 1.403041 5.024839 1.416990 0.000000 2.384228 8.702162 10.326257 4.810887 2.442653 2.448663 6.198142 6.686639 4.807325 8.090887 7.302225 3.738376 8.955670 8.598356 0.000000 1.396674 7.240156 8.991659 4.072056 1.256487 3.814575 4.987499 5.306323 3.730236 6.695620 6.215947 2.425739 7.647377 7.429832 1.488723 0.000000 3.695021 9.650945 11.491978 6.215079 2.908168 2.848097 7.460862 7.801270 6.128759 9.182239 8.630974 4.920837 10.148127 9.890681 1.417903 2.501344 0.000000 2.764552 9.341919 10.620941 4.534290 3.718964 1.364694 6.387073 7.143164 4.902437 8.547739 7.280677 4.231485 9.222700 8.651875 1.421598 2.552020 2.443304 0.000000 4.815708 11.009238 12.746369 7.130430 4.314369 2.453441 8.630464 9.084649 7.229726 10.480607 9.715751 6.154376 11.381845 11.025232 2.432466 3.789215 1.408921 2.778995 0.000000 7.832860 1.479795 2.904376 7.251124 8.027411 11.948298 4.870432 3.636801 6.162611 2.481822 5.192100 6.375766 3.094860 4.463522 9.938966 8.476050 10.860857 10.587535 12.225298 0.000000 4.940217 11.438441 12.897313 6.864769 5.089578 1.368005 8.681676 9.341614 7.210083 10.751581 9.612551 6.387276 11.505011 10.978611 2.767621 4.256344 2.428276 2.334542 1.415714 12.674550 0.000000 4.074908 2.526016 4.557637 4.089941 4.428239 8.199931 2.208199 1.094663 2.836206 2.131881 3.456913 2.621119 3.411826 3.905591 6.180650 4.726634 7.167468 6.835242 8.507995 3.810749 8.914239 0.000000 4.981846 5.335184 4.642999 2.488430 6.916688 8.153448 2.167497 3.431327 2.672939 3.940590 1.094011 4.196092 3.450072 2.182575 7.253521 6.345519 8.637705 7.019439 9.607336 6.268323 9.346034 4.359088 0.000000 2.115268 4.805196 6.519307 3.174344 2.685138 6.077005 2.864661 2.911231 2.191612 4.241206 4.202159 1.107088 5.229002 5.203947 4.073573 2.698027 5.108372 4.733264 6.396478 6.174869 6.759535 2.392353 4.653887 0.000000 2.114876 4.834142 6.550394 3.171008 2.696053 6.076678 2.867220 2.907563 2.190640 4.244230 4.207756 1.107118 5.243574 5.214136 4.078921 2.704539 5.118737 4.732312 6.405375 5.950992 6.763763 2.377528 4.658497 1.783580 0.000000 7.108020 4.675765 2.706031 4.902491 8.687659 10.602920 3.443278 3.910105 4.673118 3.454317 2.171662 6.002904 2.176136 1.098308 9.473119 8.374641 10.801144 9.411561 11.883777 5.174609 11.745921 5.003681 2.521951 6.218397 6.232632 0.000000 4.056093 9.415325 11.478030 6.705190 2.586576 3.942702 7.629011 7.769877 6.418431 9.102446 8.895023 5.051304 10.181272 10.075804 2.173070 2.690032 1.094897 3.434304 2.196148 10.588711 3.439297 7.012272 9.031320 5.094053 5.108526 11.044480 0.000000 2.423763 8.862373 9.892043 3.601949 4.045140 2.098818 5.655150 6.567846 4.160858 7.946717 6.414750 3.802114 8.490807 7.807294 2.187404 2.790202 3.440258 1.094188 3.872991 10.102851 3.314557 6.414533 6.059409 4.422404 4.416058 8.504346 4.345331 0.000000 5.812349 11.815524 13.674808 8.197174 5.010539 3.430078 9.613223 9.987019 8.242414 11.368081 10.738711 7.094652 12.326146 12.028066 3.436649 4.683883 2.186056 3.872256 1.094119 13.012243 2.182183 9.345046 10.665956 7.270509 7.281687 12.909531 2.557294 4.965913 0.000000 8.504768 3.872282 0.989813 6.741189 9.633007 12.339650 4.697922 4.420643 6.163669 3.265111 3.912558 7.180866 1.982610 2.518316 10.880078 9.602899 12.100304 11.063306 13.310912 3.846513 13.371212 5.357480 4.643464 7.168545 7.211824 2.331512 12.155850 10.267080 14.271905 0.000000 8.317726 2.052498 3.887018 8.026948 8.215601 12.421140 5.678316 4.341145 6.872670 3.339249 6.148438 6.879408 4.113916 5.493370 10.292230 8.808820 11.103941 11.059743 12.494691 1.100175 13.053158 4.273673 7.236731 6.567005 6.402515 6.231037 10.727978 10.664636 13.216154 4.822236 0.000000 8.543850 2.140069 2.275229 7.673089 8.919179 12.654405 5.270514 4.188322 6.673746 2.840632 5.316723 7.080615 2.954283 4.337776 10.734729 9.288877 11.719258 11.297866 13.066927 1.100875 13.447504 4.571609 6.358027 6.880211 6.761594 4.851831 11.498567 10.740737 13.888264 3.120138 1.812178 0.000000 7.748771 2.134005 3.268657 7.154864 7.988802 11.800065 4.873914 3.743750 6.106291 2.763861 5.186749 6.332945 3.318505 4.533846 9.834679 8.401218 10.763478 10.455255 12.107675 1.106716 12.533758 3.924634 6.215605 6.310985 5.771278 5.231275 10.515162 9.965020 12.899450 4.125040 1.806430 1.808351 0.000000 5.994791 12.520164 13.922742 7.779878 6.173614 2.090356 9.693103 10.399572 8.209745 11.809023 10.569330 7.451548 12.526264 11.949300 3.863152 5.351811 3.431112 3.307352 2.189495 13.756064 1.096117 9.996422 10.240817 7.833522 7.837416 12.679806 4.365523 4.182059 2.527787 14.369660 14.144956 14.520054 13.604447 0.000000 0.9268192 0.1001831 0.0907656 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9125 LenP2D= 28986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.77D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1008.61887483685 -1008.54433707381 0.074537763040 -1008.85061065342 -0.306273579617 -1008.87049103288 -0.019880379453 -1008.94824652297 -0.077755490095 -1008.95172482143 -0.003478298459 -1008.95253852554 -0.000813704109 -1008.95265208646 -0.000113560925 -1008.95266472465 -0.000012638185 -1008.95277202034 -0.000107295690 -1008.95277184399 0.000000176352 -1008.95277235622 -0.000000512237 -1008.95277244003 -0.000000083805 -1008.95277246460 -0.000000024570 -1008.95277246754 -0.000000002939 -1008.95277246765 -0.000000000117 -1008.95277246765 0.000000000006 -1008.95277246764 0.000000000012 -1008.95277247 18 1.005915673912e+03 -5.388308876737e+03 1.858720022036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43148184e+00 -5.62709210e-01 -6.20530138e-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 8 8 8 8 8 7 6 6 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 0.006101236 0.024057447 -0.002594541 -0.010092254 -0.020562216 0.029304920 -0.018494493 -0.022246930 0.000735721 0.011581416 0.024429898 -0.002532788 -0.019908097 -0.048222858 0.005541710 0.005475626 0.011418167 -0.001399422 0.009733979 -0.009350238 0.001440924 -0.007838983 -0.007060319 0.000662313 0.021026786 0.002380464 -0.000062829 0.012621334 -0.002588398 -0.003951140 -0.011782069 0.017130990 -0.001544046 -0.027346400 -0.003765637 0.000568073 -0.000447888 0.014200515 -0.000857018 0.013990630 0.010481076 -0.000178738 -0.040113266 -0.012684440 0.002372286 0.032089499 0.025018302 -0.003306282 0.018860454 -0.027248435 0.002421354 0.006155507 0.043644974 -0.004848845 0.007468938 -0.013636795 0.001256561 -0.005663826 -0.008562187 -0.013254938 0.014924946 0.016806293 -0.002181363 0.001936687 -0.005158210 0.000761433 0.007027017 0.002012910 -0.000296143 -0.004071291 -0.009420194 0.003549494 -0.004279097 -0.009990060 -0.001172896 -0.005665584 0.005526105 -0.000298113 -0.006118963 -0.005228045 0.000734215 -0.009612117 -0.001199962 0.000417335 0.005756967 -0.003285804 0.000209008 -0.011373300 0.011757298 -0.000671414 -0.001644698 -0.003433406 0.003838391 -0.005156731 0.003354557 -0.006947118 0.007097485 -0.001353864 -0.007217930 0.007760550 0.002779005 -0.000498172 0.048222858 0.013216559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.97956134678 -1008.97958499155 -0.000023644774 -1008.97969987244 -0.000114880889 -1008.97969685089 0.000003021556 -1008.97970046267 -0.000003611779 -1008.97970043501 0.000000027657 -1008.97970050892 -0.000000073910 -1008.97970051119 -0.000000002274 -1008.97970051121 -0.000000000016 -1008.97970051122 -0.000000000012 -1008.97970051125 -0.000000000034 -1008.97970051 11 1.004340730037e+03 -5.328015156528e+03 1.829752711150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -18.823642 -18.818040 -18.795947 -18.770269 -18.762218 -14.008723 -10.040926 -10.000918 -9.997296 -9.983573 -9.973633 -9.949988 -9.947568 -9.947324 -9.941425 -9.937067 -9.933637 -9.932351 -9.929566 -9.929227 -9.925747 -1.022601 -1.003532 -0.967992 -0.960496 -0.939929 -0.874865 -0.799887 -0.754427 -0.725589 -0.712730 -0.706129 -0.682236 -0.639370 -0.613756 -0.600315 -0.582844 -0.567708 -0.531243 -0.521966 -0.505717 -0.495284 -0.469786 -0.461016 -0.451422 -0.449538 -0.443769 -0.429627 -0.416436 -0.412231 -0.405491 -0.402378 -0.393829 -0.391424 -0.386606 -0.375881 -0.366098 -0.362310 -0.358088 -0.345293 -0.340327 -0.338211 -0.333662 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0.783533 0.799321 0.817706 0.829185 0.837280 0.848944 0.865863 0.878265 0.889708 0.893063 0.905525 0.920730 0.934956 0.937000 0.956468 0.982985 0.990303 1.000183 1.013700 1.040641 1.055276 1.070320 1.073666 1.077859 1.106594 1.112445 1.124141 1.166096 1.182614 1.193226 1.205112 1.236430 1.285340 1.306938 1.338046 1.376899 1.422355 1.468726 1.666997 1.674078 1.702021 1.735095 1.772789 22.264828 22.295223 22.453534 22.483310 22.510352 22.539871 22.545554 22.566212 22.587800 22.589564 22.640871 22.660032 22.695577 22.712227 22.762586 31.507022 41.490251 41.511340 41.532997 41.546282 41.548124 29.116752 29.115044 29.117146 29.117034 29.117037 22.046523 15.956075 15.955394 15.956184 15.955821 15.956479 15.955895 15.958528 15.954203 15.953049 15.954704 15.954247 15.953482 15.953171 15.955085 15.954424 2.473296 2.551618 2.578531 2.619897 2.832991 1.829097 1.594603 1.746566 1.683657 1.707973 1.708213 1.770001 1.670609 1.743071 1.611422 1.575418 1.660451 1.844422 1.674938 1.676445 1.338861 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2.411220 2.852386 2.967614 2.432484 2.792124 2.410249 2.233247 2.242828 2.496334 2.359409 2.229969 2.538634 2.485930 2.550060 2.626957 2.309181 2.594229 2.408428 2.604156 2.532125 2.514986 2.564805 2.868906 2.800416 2.823632 2.773016 2.546145 2.720715 2.998615 2.724642 2.921114 2.801479 2.809251 2.803616 2.780556 2.866410 2.888987 2.962492 2.894830 2.755316 2.580176 2.871744 2.903777 2.743031 2.745498 2.772918 2.833127 2.827361 2.702439 2.753077 3.032455 2.766676 3.077276 2.988775 2.903346 2.936479 3.546786 5.141132 5.057988 5.053386 5.399609 5.347967 57.409351 57.409849 57.408108 57.415087 57.391422 57.403660 57.401993 57.398120 57.398968 57.400936 57.392367 57.388897 57.399594 57.385451 57.382248 80.069425 105.845977 105.848585 105.843984 105.840286 105.841946 1.004340730037D+03 PT4345.600S 2017-06-16T06:51:31.000+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 O O O O O N C C 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 -0.227376 -0.267830 -0.382714 -0.193121 -0.226434 0.017458 0.405490 -0.492649 0.050303 0.235055 -0.393960 -0.357657 0.185410 -0.396647 0.225050 0.184249 -0.276901 -0.447614 -0.191905 -0.530417 -0.344537 0.274712 0.285491 0.252314 0.245378 0.231207 0.281966 0.310533 0.243756 0.364639 0.241183 0.229964 0.213508 0.252096 0.00000 -14.00872 -10.04093 -10.00092 -9.99730 -9.98357 -9.97363 -9.94999 -9.94757 -9.94732 -9.94143 -9.93707 -9.93364 -9.93235 -9.92957 -9.92923 -9.92575 -1.02260 -1.00353 -0.96799 -0.96050 -0.93993 -0.87487 -0.79989 -0.75443 -0.72559 -0.71273 -0.70613 -0.68224 -0.63937 -0.61376 -0.60031 -0.58284 -0.56771 -0.53124 -0.52197 -0.50572 -0.49528 -0.46979 -0.46102 -0.45142 -0.44954 -0.44377 -0.42963 -0.41644 -0.41223 -0.40549 -0.40238 -0.39383 -0.39142 -0.38661 -0.37588 -0.36610 -0.36231 -0.35809 -0.34529 -0.34033 -0.33821 -0.33366 -0.31754 -0.31345 -0.29473 -0.27245 -0.26711 -0.26447 -0.25188 -0.24307 -0.23556 -0.21310 -0.20748 -0.20632 -0.10136 -0.09989 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1.19323 1.20511 1.23643 1.28534 1.30694 1.33805 1.37690 1.42235 1.46873 1.66700 1.67408 1.70202 1.73510 1.77279 22.26483 22.29522 22.45353 22.48331 22.51035 22.53987 22.54555 22.56621 22.58780 22.58956 22.64087 22.66003 22.69558 22.71223 22.76259 31.50702 41.49025 41.51134 41.53300 41.54628 41.54812 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V -18.82364 -18.81804 -18.79595 -18.77027 -18.76222 -14.00872 -10.04093 -10.00092 -9.99730 -9.98357 -9.97363 -9.94999 -9.94757 -9.94732 -9.94143 -9.93707 -9.93364 -9.93235 -9.92957 -9.92923 -9.92575 -1.02260 -1.00353 -0.96799 -0.96050 -0.93993 -0.87487 -0.79989 -0.75443 -0.72559 -0.71273 -0.70613 -0.68224 -0.63937 -0.61376 -0.60031 -0.58284 -0.56771 -0.53124 -0.52197 -0.50572 -0.49528 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AuxInfo=1/0/N:20,19,17,11,14,21,8,18,12,7,15,13,9,10,16,6,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:34OOOO1O1N2C3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s2s8;s7;s1s9;s3s10;s11s13;;s1s5s15;s15;s6s15;s17;s2;s6s19;s8;s11;s12;s12;s14;s17;s18;s19;s3;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000088231 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:20,19,17,11,14,21,8,18,12,7,15,13,9,10,16,6,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:34OOOO1O1N2C3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s2s8;s7;s1s9;s3s10;s11s13;;s1s5s15;s15;s6s15;s17;s2;s6s19;s8;s11;s12;s12;s14;s17;s18;s19;s3;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21700.inp" -scrdir="/scratch/" chk=000088231-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 000088231 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 16 16 16 16 16 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 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 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| 0.000073 0.000025 0.103114 0.029673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.053012e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.9420358082 236 556 236 75 75 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 34 34 34 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 0 274.1641999999998 AuxInfo=1/0/N:20,19,17,11,14,21,8,18,12,7,15,13,9,10,16,6,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:34OOOO1O1N2C3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s2s8;s7;s1s9;s3s10;s11s13;;s1s5s15;s15;s6s15;s17;s2;s6s19;s8;s11;s12;s12;s14;s17;s18;s19;s3;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.577541 0.000000 7.977579 2.893017 0.000000 2.675446 6.079251 6.472728 0.000000 2.333873 6.835445 8.922490 4.879522 0.000000 4.128321 10.705611 11.931015 5.700679 4.886940 0.000000 3.815626 3.709672 4.241879 2.413539 5.244677 7.690427 0.000000 4.404786 2.385795 3.710538 3.705716 5.222359 8.494477 1.420371 0.000000 2.435052 4.944847 5.736400 1.261453 4.244052 6.197192 1.495266 2.561285 0.000000 5.814350 1.399733 2.428142 4.883987 6.529746 9.895705 2.471001 1.410052 3.855421 0.000000 4.936964 4.242277 3.743014 2.840531 6.596096 8.507246 1.420675 2.446765 2.502318 2.846779 0.000000 1.467649 5.112009 6.592801 2.444869 2.733530 5.594420 2.577830 2.957678 1.536180 4.366923 3.877341 0.000000 6.595151 2.508001 1.402639 5.093506 7.653613 10.530352 2.840186 2.441359 4.334714 1.428292 2.451078 5.232756 0.000000 6.216323 3.776894 2.465402 4.243127 7.668625 9.895446 2.447063 2.811837 3.797986 2.463226 1.403041 5.024839 1.416990 0.000000 2.384228 8.702162 10.326258 4.810887 2.442653 2.448663 6.198142 6.686639 4.807326 8.090887 7.302225 3.738376 8.955670 8.598356 0.000000 1.396674 7.240156 8.991659 4.072056 1.256487 3.814574 4.987499 5.306323 3.730236 6.695620 6.215947 2.425739 7.647378 7.429832 1.488723 0.000000 3.695020 9.650945 11.491977 6.215079 2.908168 2.848097 7.460862 7.801270 6.128759 9.182239 8.630974 4.920837 10.148127 9.890680 1.417903 2.501343 0.000000 2.764552 9.341919 10.620941 4.534289 3.718964 1.364694 6.387072 7.143163 4.902437 8.547738 7.280677 4.231485 9.222699 8.651875 1.421599 2.552019 2.443305 0.000000 4.815708 11.009237 12.746369 7.130429 4.314369 2.453441 8.630463 9.084649 7.229726 10.480606 9.715751 6.154376 11.381845 11.025232 2.432466 3.789214 1.408921 2.778995 0.000000 7.832859 1.479795 2.904376 7.251124 8.027411 11.948298 4.870432 3.636801 6.162610 2.481822 5.192099 6.375766 3.094860 4.463522 9.938966 8.476050 10.860856 10.587534 12.225298 0.000000 4.940216 11.438441 12.897313 6.864768 5.089578 1.368004 8.681675 9.341613 7.210083 10.751581 9.612551 6.387276 11.505010 10.978611 2.767621 4.256343 2.428276 2.334542 1.415715 12.674549 0.000000 4.074908 2.526016 4.557637 4.089941 4.428238 8.199931 2.208198 1.094663 2.836206 2.131881 3.456913 2.621119 3.411825 3.905590 6.180650 4.726635 7.167468 6.835242 8.507995 3.810748 8.914239 0.000000 4.981847 5.335183 4.642999 2.488431 6.916687 8.153448 2.167498 3.431327 2.672939 3.940589 1.094011 4.196092 3.450071 2.182574 7.253521 6.345520 8.637706 7.019439 9.607336 6.268323 9.346034 4.359088 0.000000 2.115268 4.805196 6.519306 3.174344 2.685138 6.077005 2.864660 2.911230 2.191612 4.241205 4.202158 1.107088 5.229002 5.203946 4.073574 2.698028 5.108372 4.733264 6.396479 6.174868 6.759535 2.392353 4.653887 0.000000 2.114876 4.834141 6.550394 3.171008 2.696053 6.076679 2.867219 2.907562 2.190639 4.244229 4.207755 1.107117 5.243573 5.214136 4.078921 2.704540 5.118737 4.732312 6.405376 5.950992 6.763763 2.377528 4.658497 1.783580 0.000000 7.108020 4.675765 2.706031 4.902491 8.687658 10.602920 3.443278 3.910105 4.673117 3.454317 2.171662 6.002904 2.176136 1.098308 9.473119 8.374641 10.801144 9.411560 11.883777 5.174608 11.745921 5.003680 2.521951 6.218396 6.232631 0.000000 4.056093 9.415325 11.478030 6.705190 2.586577 3.942701 7.629010 7.769877 6.418432 9.102447 8.895024 5.051305 10.181272 10.075805 2.173070 2.690032 1.094897 3.434304 2.196148 10.588711 3.439297 7.012272 9.031321 5.094054 5.108527 11.044480 0.000000 2.423763 8.862373 9.892043 3.601949 4.045140 2.098818 5.655149 6.567846 4.160859 7.946717 6.414750 3.802115 8.490807 7.807294 2.187405 2.790202 3.440259 1.094188 3.872991 10.102851 3.314556 6.414533 6.059409 4.422404 4.416059 8.504346 4.345331 0.000000 5.812349 11.815524 13.674808 8.197174 5.010539 3.430078 9.613222 9.987018 8.242414 11.368081 10.738711 7.094652 12.326146 12.028065 3.436648 4.683882 2.186056 3.872257 1.094118 13.012243 2.182183 9.345046 10.665956 7.270510 7.281688 12.909531 2.557294 4.965912 0.000000 8.504768 3.872282 0.989813 6.741189 9.633007 12.339650 4.697923 4.420643 6.163669 3.265111 3.912557 7.180866 1.982611 2.518317 10.880079 9.602899 12.100304 11.063306 13.310912 3.846513 13.371211 5.357480 4.643464 7.168545 7.211824 2.331512 12.155851 10.267080 14.271905 0.000000 8.317725 2.052497 3.887017 8.026947 8.215601 12.421140 5.678316 4.341145 6.872669 3.339249 6.148437 6.879407 4.113915 5.493370 10.292229 8.808820 11.103940 11.059742 12.494691 1.100175 13.053157 4.273673 7.236730 6.567004 6.402515 6.231036 10.727978 10.664636 13.216154 4.822236 0.000000 8.543851 2.140069 2.275229 7.673090 8.919179 12.654405 5.270515 4.188323 6.673746 2.840633 5.316723 7.080615 2.954283 4.337777 10.734729 9.288878 11.719258 11.297866 13.066927 1.100875 13.447503 4.571609 6.358026 6.880211 6.761594 4.851831 11.498568 10.740737 13.888264 3.120138 1.812178 0.000000 7.748771 2.134005 3.268658 7.154864 7.988801 11.800065 4.873914 3.743751 6.106290 2.763862 5.186749 6.332945 3.318505 4.533847 9.834679 8.401219 10.763477 10.455254 12.107675 1.106716 12.533757 3.924634 6.215605 6.310985 5.771278 5.231275 10.515162 9.965020 12.899449 4.125040 1.806431 1.808352 0.000000 5.994791 12.520163 13.922742 7.779877 6.173615 2.090356 9.693102 10.399572 8.209746 11.809022 10.569330 7.451549 12.526264 11.949300 3.863152 5.351810 3.431113 3.307352 2.189495 13.756064 1.096117 9.996422 10.240817 7.833523 7.837417 12.679806 4.365523 4.182059 2.527787 14.369660 14.144955 14.520054 13.604447 0.000000 C15H13NO5 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 0 274.1641999999998 AuxInfo=1/0/N:20,19,17,11,14,21,8,18,12,7,15,13,9,10,16,6,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:34OOOO1O1N2C3C3C3C3C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s2s8;s7;s1s9;s3s10;s11s13;;s1s5s15;s15;s6s15;s17;s2;s6s19;s8;s11;s12;s12;s14;s17;s18;s19;s3;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9268193 0.1001831 0.0907657 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= 11628 NPrTT= 60511 LenC2= 9125 LenP2D= 28986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.77D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1008.65824070669 -1008.52777841913 0.130462287562 -1008.87065082567 -0.342872406538 -1008.85707340483 0.013577420834 -1008.94151956887 -0.084446164033 -1008.97774654940 -0.036226980530 -1008.97932903236 -0.001582482962 -1008.97957614982 -0.000247117465 -1008.97962086908 -0.000044719257 -1008.97962410014 -0.000003231061 -1008.97969885826 -0.000074758123 -1008.97969893894 -0.000000080678 -1008.97969910178 -0.000000162841 -1008.97969920181 -0.000000100031 -1008.97969924218 -0.000000040372 -1008.97969924418 -0.000000001993 -1008.97969924425 -0.000000000076 -1008.97969924430 -0.000000000045 -1008.97969924431 -0.000000000014 -1008.97969924 19 1.004340760273e+03 -5.328015306650e+03 1.829752811325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728781. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 6.96D+02 1.05D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.45D+02 2.19D+00. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.18D+00 1.20D-01. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 9.54D-04 3.38D-03. 90 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 2.07D-07 5.24D-05. 19 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.69D-11 3.36D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.32D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 519 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.705 -13.736 194.957 1.444 -3.071 81.744 529.703 -54.468 446.282 8.702 -18.066 125.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2270.900S 2017-06-16T07:01:22.000+02:00 -18.82364 -18.81804 -18.79594 -18.77027 -18.76221 -14.00873 -10.04092 -10.00092 -9.99730 -9.98357 -9.97363 -9.94999 -9.94757 -9.94733 -9.94143 -9.93707 -9.93364 -9.93235 -9.92957 -9.92923 -9.92575 -1.02260 -1.00353 -0.96799 -0.96049 -0.93993 -0.87487 -0.79989 -0.75443 -0.72559 -0.71273 -0.70613 -0.68224 -0.63937 -0.61376 -0.60031 -0.58285 -0.56771 -0.53124 -0.52197 -0.50572 -0.49528 -0.46979 -0.46102 -0.45142 -0.44954 -0.44377 -0.42963 -0.41644 -0.41223 -0.40549 -0.40238 -0.39383 -0.39142 -0.38661 -0.37588 -0.36610 -0.36231 -0.35809 -0.34529 -0.34033 -0.33821 -0.33366 -0.31754 -0.31345 -0.29473 -0.27245 -0.26711 -0.26447 -0.25188 -0.24307 -0.23556 -0.21310 -0.20748 -0.20632 -0.10135 -0.09989 -0.06842 -0.05562 -0.01448 -0.00987 0.00366 0.03660 0.04084 0.06980 0.08556 0.08719 0.09477 0.10078 0.11185 0.12412 0.12887 0.13263 0.14323 0.15034 0.15639 0.15982 0.16054 0.17046 0.17329 0.17664 0.17916 0.18483 0.20013 0.20718 0.21292 0.22302 0.22612 0.23249 0.23536 0.24129 0.24822 0.26061 0.26384 0.26543 0.27119 0.27215 0.28335 0.28738 0.29467 0.30610 0.31956 0.32245 0.32394 0.33204 0.33514 0.33649 0.34019 0.35236 0.35457 0.36797 0.37081 0.37497 0.38595 0.38708 0.39089 0.39307 0.40327 0.41063 0.41222 0.41577 0.42630 0.43318 0.44015 0.44566 0.45430 0.46032 0.46261 0.48599 0.49061 0.49262 0.50554 0.53174 0.55212 0.56605 0.58631 0.60020 0.61048 0.61300 0.61951 0.61994 0.63108 0.65291 0.65814 0.66680 0.67711 0.70429 0.70802 0.72660 0.74631 0.75204 0.76296 0.78354 0.79933 0.81771 0.82919 0.83729 0.84895 0.86586 0.87826 0.88970 0.89307 0.90552 0.92073 0.93496 0.93701 0.95647 0.98299 0.99030 1.00018 1.01371 1.04064 1.05527 1.07032 1.07367 1.07787 1.10660 1.11244 1.12414 1.16611 1.18262 1.19322 1.20511 1.23644 1.28535 1.30695 1.33805 1.37691 1.42236 1.46873 1.66702 1.67408 1.70201 1.73509 1.77279 22.26483 22.29522 22.45353 22.48331 22.51035 22.53987 22.54555 22.56621 22.58780 22.58957 22.64087 22.66003 22.69558 22.71223 22.76259 31.50702 41.49025 41.51134 41.53300 41.54628 41.54813 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 O O O O O N C C 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 -0.255668 -0.287445 -0.438562 -0.191943 -0.250218 0.000592 0.351490 -0.460679 0.071966 0.218592 -0.369453 -0.361297 0.188219 -0.361284 0.211180 0.194789 -0.257523 -0.418334 -0.183683 -0.516452 -0.317992 0.267886 0.281033 0.260029 0.256682 0.223962 0.277502 0.300037 0.237773 0.368662 0.235403 0.263091 0.214533 0.247114 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 21 O O O O O N C C C C C C C C C C C C C C C -0.255668 -0.287445 -0.069900 -0.191943 -0.250218 0.000592 0.351490 -0.192793 0.071966 0.218592 -0.088421 0.155414 0.188219 -0.137322 0.211180 0.194789 0.019979 -0.118297 0.054089 0.196574 -0.070877 0.00000 -1.88418675e+00 5.04387168e-01 3.61582078e-01 3.06704636e+02 -1.37362304e+01 1.94957432e+02 1.44371614e+00 -3.07063228e+00 8.17438599e+01 -5.2517 -1.8395 -0.0007 -0.0006 -0.0003 5.5764 11.1802 20.7446 36.5752 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1059 20.5773 36.5494 47.7429 52.4690 61.2807 94.6761 102.0519 124.7426 134.3808 188.0226 202.1242 205.6697 218.6373 266.5645 297.4333 308.3935 344.3845 361.9979 376.3679 377.1839 391.4584 429.8003 445.3088 457.7864 507.3067 513.9224 579.7574 608.4708 616.8210 636.8089 671.8997 697.9338 719.1965 720.2961 728.6482 748.9218 813.4002 832.9722 833.4922 875.5072 888.8446 931.0181 946.2984 955.8946 971.9525 980.8767 984.5187 1001.6848 1004.8991 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