Gaussian 09 GINC-KIMIK2079 CBGUSER 000292446 EM64L-G09RevD.01 10-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 262.15349999999984 0 1 AuxInfo=1/0/N:20,19,13,18,17,15,14,8,9,10,7,16,12,11,6,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,18.1/rA:39OOOOO1NCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;;s5s6;s3s10;s10;s10;s11s13;s4s14;s12;s16s17;s3;s4;s7;s8;s8;s9;s9;s6;s13;s14;s15;s17;s1;s18;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28178.inp" -scrdir="/scratch/" chk=000292446.chk nprocshared=4 mem=3GB #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 000292446 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 16 16 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 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 R38 R39 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 16 17 17 18 19 19 19 20 20 20 7 31 9 33 12 19 16 20 11 8 11 26 8 9 21 22 23 24 25 12 13 14 15 17 15 27 16 28 29 18 18 30 32 34 35 36 37 38 39 1.4234 1.0043 1.4344 0.9771 1.393 1.4515 1.3784 1.4479 1.2285 1.4789 1.4025 1.023 1.5461 1.545 1.1157 1.1119 1.1195 1.1064 1.1029 1.4168 1.4686 1.3954 1.4838 1.3977 1.3406 1.1041 1.411 1.0894 1.0902 1.4005 1.3974 1.0901 1.0855 1.097 1.0939 1.0927 1.0984 1.0936 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 7 9 12 16 8 8 11 1 1 1 8 8 9 6 6 6 7 7 22 2 2 2 7 7 24 12 12 13 5 5 6 3 3 10 10 10 15 10 10 16 11 11 13 4 4 14 12 12 18 16 16 17 3 3 3 34 34 35 4 4 4 37 37 38 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 31 33 19 20 11 26 26 8 9 21 9 21 21 7 22 23 22 23 23 7 24 25 24 25 25 13 14 14 6 15 15 10 17 17 15 27 27 16 28 28 13 29 29 14 18 18 18 30 30 17 32 32 34 35 36 35 36 36 37 38 39 38 39 39 110.8943 110.4211 114.285 117.8 119.6065 114.4132 119.8746 111.0261 107.6316 102.7337 113.9985 110.0094 110.8385 114.571 107.8614 108.9023 110.0922 108.1507 107.0021 110.8465 103.6136 110.4143 111.9322 111.2055 108.5633 119.5396 118.3028 122.1433 120.7139 123.9437 115.2742 120.3992 117.4262 121.96 124.2183 114.7137 121.0599 119.3704 121.533 119.0899 120.2735 117.0494 122.6571 112.2427 125.644 122.1132 119.7019 119.4164 120.8745 118.5482 121.6301 119.8215 101.9657 110.6593 109.9516 110.9713 111.3424 111.5662 101.6527 110.3885 110.4027 110.9541 110.912 112.0701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 31 31 31 33 33 33 19 19 12 12 12 20 20 16 16 16 11 11 11 26 26 26 8 8 26 26 1 1 1 9 9 9 21 21 21 1 1 1 8 8 8 21 21 21 13 13 14 14 12 12 14 14 12 12 13 13 5 5 6 6 3 3 10 10 10 10 27 27 10 10 28 28 4 4 14 14 12 12 30 30 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 9 9 9 12 12 19 19 19 16 16 20 20 20 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 8 9 21 7 24 25 10 17 34 35 36 14 18 37 38 39 7 22 23 7 22 23 5 15 5 15 6 22 23 6 22 23 6 22 23 2 24 25 2 24 25 2 24 25 3 17 3 17 15 27 15 27 16 28 16 28 13 29 13 29 18 30 18 30 11 29 11 29 4 18 4 18 17 32 17 32 16 32 16 32 41.6608 -83.7454 159.2215 73.6065 -166.1653 -50.0844 81.7157 -103.5043 -178.7856 -60.6928 63.004 178.8903 -1.2215 -179.451 62.7612 -61.7055 72.2002 -164.8295 -49.0398 -80.3078 42.6625 158.4522 4.095 -178.7925 155.0978 -27.7897 -91.3605 146.8797 30.2914 30.3977 -91.3621 152.0496 155.6047 33.8449 -82.7434 168.6638 53.5234 -68.1002 45.0496 -70.0907 168.2856 -79.7162 165.1434 43.5198 -4.6617 -179.2 173.9911 -0.5472 -148.0066 30.9645 33.3943 -147.6346 0.1525 -178.8995 178.7683 -0.2837 -18.5263 159.8889 164.4663 -17.1185 -173.9519 5.0819 0.7411 179.7749 178.6974 0.3738 -0.2115 -178.5351 179.9324 0.0397 -0.9922 179.115 -179.7327 0.4092 0.1451 -179.7129 -0.5243 179.3363 -179.5437 0.3169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10402 LenP2D= 32583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00225 0.00348 0.00741 0.00858 0.01058 0.01099 0.01119 0.01265 0.01357 0.01702 0.01781 0.01963 0.01973 0.01975 0.01998 0.02026 0.02050 0.02072 0.02105 0.02114 0.02122 0.02350 0.02809 0.03386 0.04378 0.04613 0.04964 0.05112 0.05261 0.05849 0.05985 0.07430 0.09769 0.09919 0.10025 0.10561 0.10605 0.11642 0.13415 0.14100 0.15273 0.15662 0.15912 0.15939 0.15998 0.15999 0.16000 0.16001 0.16004 0.16027 0.16154 0.16235 0.16909 0.18279 0.20003 0.20894 0.21507 0.21998 0.22269 0.22742 0.22948 0.23587 0.24379 0.24574 0.24868 0.24993 0.25462 0.25859 0.26830 0.27958 0.29357 0.30029 0.31773 0.32055 0.32598 0.33022 0.33296 0.33336 0.33686 0.33857 0.34008 0.34365 0.34371 0.34388 0.34432 0.34538 0.34795 0.34812 0.34937 0.35417 0.35747 0.38373 0.38859 0.40517 0.41505 0.41730 0.43870 0.44084 0.44251 0.44793 0.45774 0.45987 0.46713 0.47714 0.48688 0.50427 0.51988 0.57005 0.70080 0.82448 RFO step: Lambda=-1.21707882D-07. 1 2 3 0.00222026 0.00000356 0.00000000 0.00000214 0.00000022 0.00000022 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 R38 R39 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 A62 A63 A64 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 D78 D79 D80 2.75681 1.91162 2.79688 1.87088 2.67749 2.79144 2.65375 2.76786 2.43092 2.79018 2.61085 1.92999 2.93907 2.91919 2.09704 2.08350 2.09135 2.08200 2.09230 2.70840 2.77384 2.68120 2.80304 2.65987 2.58356 2.07578 2.66730 2.06786 2.07536 2.68279 2.66810 2.06870 2.06676 2.07940 2.09285 2.09312 2.07814 2.09303 2.09287 1.87188 1.89846 2.00304 2.05138 2.14939 2.05380 2.07692 1.96671 1.92486 1.83640 1.95290 1.86793 1.90981 2.01198 1.86029 1.90524 1.90998 1.87589 1.89828 1.95070 1.83223 1.95193 1.92585 1.90732 1.89406 2.07751 2.05907 2.14635 2.11610 2.14648 2.02059 2.10111 2.07493 2.10597 2.21700 2.02917 2.03701 2.11536 2.11193 2.05556 2.10426 2.05336 2.12540 2.01109 2.17298 2.09907 2.10886 2.06920 2.10500 2.07798 2.11776 2.08741 1.84366 1.93963 1.93219 1.91613 1.92099 1.91042 1.83420 1.94365 1.94372 1.91371 1.91350 1.91351 0.65561 -1.54052 2.68486 1.28122 -2.91410 -0.86364 1.51900 -1.67447 -3.14119 -1.06399 1.06295 3.13084 -0.00070 3.14095 1.07017 -1.07166 1.17183 -2.98834 -0.94088 -1.88446 0.23855 2.28601 -0.09278 3.04318 2.96244 -0.18478 -1.42632 2.76088 0.70224 0.75459 -1.34140 2.88315 2.84653 0.75055 -1.30809 3.13025 1.09843 -0.98289 0.92634 -1.10548 3.09639 -1.14087 3.11049 1.02917 -0.02193 -3.11072 3.09630 0.00752 -2.97510 0.17083 0.19109 -2.94617 -0.00088 -3.11398 3.11637 0.00326 -0.04738 3.07535 3.09995 -0.06050 -3.09538 0.02878 -0.00581 3.11835 3.13829 0.01635 -0.00765 -3.12959 -3.13953 -0.00753 -0.02553 3.10647 3.14032 0.00708 0.00926 -3.12398 -0.00265 3.13074 -3.12645 0.00693 0.00007 -0.00005 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00008 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00008 -0.00001 0.00002 0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -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 -0.00002 -0.00002 -0.00002 -0.00002 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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0.00009 -0.00020 0.00012 -0.00009 0.00069 0.00072 0.00051 0.00433 0.00428 -0.00228 -0.00237 -0.00230 -0.00030 -0.00047 0.00024 0.00031 0.00018 0.00115 0.00183 0.00170 0.00285 0.00353 0.00341 0.00013 0.00023 -0.00162 -0.00152 -0.00177 -0.00221 -0.00210 -0.00212 -0.00256 -0.00246 -0.00168 -0.00212 -0.00202 0.00055 0.00054 0.00048 0.00110 0.00109 0.00103 0.00061 0.00060 0.00053 -0.00070 -0.00064 -0.00029 -0.00023 -0.00177 -0.00173 -0.00219 -0.00216 0.00017 -0.00033 0.00059 0.00009 0.00110 0.00147 0.00100 0.00137 0.00017 0.00006 0.00010 -0.00001 -0.00063 -0.00101 -0.00067 -0.00105 -0.00014 0.00002 0.00035 0.00051 0.00002 0.00019 -0.00015 0.00001 0.00009 -0.00007 0.00021 0.00004 2.75688 1.91140 2.79695 1.87083 2.67756 2.79138 2.65365 2.76781 2.43084 2.79011 2.61094 1.92995 2.93914 2.91901 2.09700 2.08347 2.09138 2.08202 2.09231 2.70839 2.77384 2.68120 2.80298 2.65987 2.58351 2.07575 2.66731 2.06786 2.07537 2.68279 2.66809 2.06871 2.06676 2.07941 2.09288 2.09311 2.07815 2.09303 2.09286 1.87204 1.89845 2.00298 2.05145 2.14898 2.05369 2.07730 1.96630 1.92483 1.83637 1.95292 1.86821 1.91001 2.01179 1.86040 1.90528 1.91054 1.87555 1.89810 1.95067 1.83224 1.95174 1.92588 1.90759 1.89396 2.07744 2.05902 2.14648 2.11593 2.14668 2.02056 2.10088 2.07504 2.10609 2.21702 2.02901 2.03715 2.11530 2.11211 2.05545 2.10436 2.05317 2.12550 2.01105 2.17293 2.09916 2.10878 2.06921 2.10505 2.07796 2.11770 2.08750 1.84363 1.93950 1.93232 1.91614 1.92096 1.91047 1.83416 1.94366 1.94372 1.91367 1.91347 1.91361 0.65541 -1.54041 2.68477 1.28192 -2.91338 -0.86314 1.52333 -1.67020 3.13971 -1.06636 1.06066 3.13054 -0.00117 3.14119 1.07048 -1.07147 1.17298 -2.98651 -0.93917 -1.88161 0.24209 2.28942 -0.09265 3.04341 2.96083 -0.18630 -1.42809 2.75867 0.70014 0.75247 -1.34396 2.88069 2.84485 0.74842 -1.31011 3.13080 1.09897 -0.98242 0.92745 -1.10439 3.09742 -1.14026 3.11109 1.02971 -0.02263 -3.11136 3.09601 0.00728 -2.97687 0.16909 0.18889 -2.94833 -0.00070 -3.11431 3.11696 0.00335 -0.04628 3.07682 3.10096 -0.05913 -3.09521 0.02884 -0.00571 3.11834 3.13766 0.01534 -0.00832 -3.13064 -3.13966 -0.00750 -0.02517 3.10699 3.14034 0.00727 0.00910 -3.12396 -0.00255 3.13067 -3.12624 0.00697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000016 0.008973 0.002221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.626891e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 16 17 17 18 19 19 19 20 20 20 7 31 9 33 12 19 16 20 11 8 11 26 8 9 21 22 23 24 25 12 13 14 15 17 15 27 16 28 29 18 18 30 32 34 35 36 37 38 39 1.4588 1.0116 1.48 0.99 1.4169 1.4772 1.4043 1.4647 1.2864 1.4765 1.3816 1.0213 1.5553 1.5448 1.1097 1.1025 1.1067 1.1017 1.1072 1.4332 1.4679 1.4188 1.4833 1.4075 1.3672 1.0985 1.4115 1.0943 1.0982 1.4197 1.4119 1.0947 1.0937 1.1004 1.1075 1.1076 1.0997 1.1076 1.1075 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 7 9 12 16 8 8 11 1 1 1 8 8 9 6 6 6 7 7 22 2 2 2 7 7 24 12 12 13 5 5 6 3 3 10 10 10 15 10 10 16 11 11 13 4 4 14 12 12 18 16 16 17 3 3 3 34 34 35 4 4 4 37 37 38 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 31 33 19 20 11 26 26 8 9 21 9 21 21 7 22 23 22 23 23 7 24 25 24 25 25 13 14 14 6 15 15 10 17 17 15 27 27 16 28 28 13 29 29 14 18 18 18 30 30 17 32 32 34 35 36 35 36 36 37 38 39 38 39 39 107.2511 108.7738 114.7655 117.5357 123.1507 117.674 118.9985 112.6841 110.2864 105.218 111.8931 107.0243 109.424 115.278 106.5865 109.162 109.4336 107.4808 108.7634 111.7668 104.9791 111.8376 110.3429 109.2813 108.5218 119.0327 117.9762 122.9767 121.2434 122.9842 115.7715 120.3845 118.8846 120.6631 127.0248 116.2627 116.712 121.2011 121.0045 117.7751 120.5652 117.649 121.7767 115.2271 124.5023 120.2681 120.8288 118.5562 120.6074 119.0597 121.3389 119.5997 105.6342 111.1329 110.7061 109.7864 110.0648 109.459 105.092 111.3629 111.3672 109.6472 109.6354 109.6361 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 31 31 31 33 33 33 19 19 12 12 12 20 20 16 16 16 11 11 11 26 26 26 8 8 26 26 1 1 1 9 9 9 21 21 21 1 1 1 8 8 8 21 21 21 13 13 14 14 12 12 14 14 12 12 13 13 5 5 6 6 3 3 10 10 10 10 27 27 10 10 28 28 4 4 14 14 12 12 30 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 9 9 9 12 12 19 19 19 16 16 20 20 20 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 8 9 21 7 24 25 10 17 34 35 36 14 18 37 38 39 7 22 23 7 22 23 5 15 5 15 6 22 23 6 22 23 6 22 23 2 24 25 2 24 25 2 24 25 3 17 3 17 15 27 15 27 16 28 16 28 13 29 13 29 18 30 18 30 11 29 11 29 4 18 4 18 17 32 17 32 16 32 16 37.5636 -88.2654 153.831 73.4087 -166.9658 -49.4832 87.032 -95.9403 180.023 -60.9623 60.9027 179.3841 -0.0399 179.9633 61.3162 -61.4016 67.141 -171.2192 -53.9084 -107.9718 13.6681 130.9788 -5.3158 174.3615 169.7355 -10.5872 -81.7223 158.1868 40.2355 43.2346 -76.8563 165.1923 163.0941 43.0032 -74.9482 179.35 62.9351 -56.3155 53.0756 -63.3393 177.4101 -65.3672 178.2179 58.9672 -1.2565 -178.2309 177.405 0.4306 -170.4607 9.7876 10.9484 -168.8033 -0.0502 -178.4179 178.5548 0.187 -2.7146 176.2047 177.6143 -3.4663 -177.3522 1.6492 -0.3331 178.6684 179.8109 0.9369 -0.4384 -179.3123 -179.8815 -0.4312 -1.4627 177.9876 179.9271 0.4059 0.5305 -178.9907 -0.1516 179.3781 -179.1325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 262.15349999999984 AuxInfo=1/0/N:20,19,13,18,17,15,14,8,9,10,7,16,12,11,6,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,18.1/rA:39OOOOO1NCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;;s5s6;s3s10;s10;s10;s11s13;s4s14;s12;s16s17;s3;s4;s7;s8;s8;s9;s9;s6;s13;s14;s15;s17;s1;s18;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.658712 0.000000 7.468396 8.238156 0.000000 9.662045 8.073332 5.520068 0.000000 2.876549 4.463663 4.880756 7.510181 0.000000 3.285976 2.900982 6.332320 7.198830 2.288292 0.000000 1.423408 2.453935 7.875857 9.242233 3.212775 2.545450 0.000000 2.448641 2.884792 7.439943 8.661589 2.771410 1.478912 1.546129 0.000000 2.396955 1.434382 7.753493 8.501662 3.713891 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|38 H 1S|2S|39 H 1S|2S 1.13226 0.85958 0.93844 0.89347 1.13669 1.09529 1.23808 0.35234 0.33970 0.46041 1.13227 0.85959 0.94065 0.89202 1.11246 1.12472 1.22911 0.35047 0.35951 0.45133 1.13227 0.85946 0.93770 0.90634 1.34811 0.98960 1.11492 0.45678 0.17275 0.36678 1.13228 0.85938 0.94345 0.89245 1.08940 1.06579 1.29567 0.25645 0.26136 0.46516 1.13238 0.85933 0.96210 0.84827 1.28832 1.07196 1.06671 0.42981 0.25982 0.35635 1.15923 0.83105 0.82835 0.73274 0.95346 1.00031 1.13655 0.12931 0.17795 0.41923 1.17446 0.81411 0.74981 0.50733 0.93721 0.78128 0.83073 0.19091 0.02291 0.06595 1.17433 0.81425 0.73220 0.63724 0.77167 0.95039 0.90941 0.06240 0.25571 0.15239 1.17443 0.81417 0.75086 0.59910 0.96918 0.76263 0.85707 0.25667 0.07479 0.12070 1.17430 0.81383 0.75514 0.40919 0.91147 0.91466 0.80499 -0.12142 -0.19205 0.18896 1.17449 0.81402 0.79257 0.23000 0.91319 0.83377 0.76624 0.07081 0.06190 0.11674 1.17437 0.81387 0.76529 0.33803 0.94358 0.79347 0.82364 0.02889 0.00743 0.17460 1.17441 0.81391 0.75917 0.54691 0.90683 0.83757 0.86131 0.01787 0.18724 0.13186 1.17429 0.81394 0.74668 0.57535 0.91820 0.92717 0.79993 0.18369 0.14474 0.24070 1.17433 0.81400 0.75134 0.54587 0.89510 0.85860 0.88475 0.08568 0.20138 0.17426 1.17442 0.81394 0.77641 0.29872 0.95776 0.77845 0.81784 -0.10791 -0.01531 0.17819 1.17434 0.81400 0.75031 0.55074 0.92769 0.91974 0.78698 0.09922 0.09287 0.23808 1.17428 0.81410 0.74626 0.52088 0.93406 0.90802 0.81538 0.14565 0.03651 0.25962 1.17435 0.81426 0.75057 0.68238 0.96437 0.83586 0.84541 0.18486 0.13590 0.13833 1.17432 0.81428 0.75147 0.68070 0.74200 0.93635 0.97425 0.07497 0.20362 0.18772 0.51598 0.27185 0.51166 0.27449 0.50130 0.23442 0.51487 0.25257 0.51724 0.25694 0.48931 0.18492 0.50384 0.20667 0.51362 0.21446 0.51606 0.23404 0.51377 0.23316 0.46108 0.16381 0.51833 0.23170 0.49478 0.16150 0.51531 0.24851 0.51760 0.24151 0.51915 0.26422 0.51389 0.24124 0.51722 0.26075 0.51684 0.25903 2.6454 -3.5507 3.0817 5.3946 -89.3811 -115.0166 -121.1003 10.7240 -6.5434 2.0678 19.1182 -6.5173 -12.6010 10.7240 -6.5434 2.0678 88.4030 10.2505 -42.1229 51.3697 -151.1600 46.9678 -12.0436 -5.9060 -0.0197 -2.0712 -7680.0095 -1996.8121 -491.4529 607.3811 -185.5585 290.1476 89.3341 85.6840 111.0375 -1610.1705 -1597.8907 -443.8715 67.5298 36.3843 111.5488 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 0 0 262.15349999999984 AuxInfo=1/0/N:20,19,13,18,17,15,14,8,9,10,7,16,12,11,6,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,18.1/rA:39OOOOO1NCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;;s5s6;s3s10;s10;s10;s11s13;s4s14;s12;s16s17;s3;s4;s7;s8;s8;s9;s9;s6;s13;s14;s15;s17;s1;s18;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.778890 0.000000 7.371145 8.857073 0.000000 9.945378 9.159015 5.640003 0.000000 2.719005 4.766020 4.861948 7.627712 0.000000 3.260417 3.244604 6.387136 7.339656 2.325352 0.000000 1.458839 2.504498 7.921425 9.628785 3.169557 2.561276 0.000000 2.509410 2.955738 7.505978 8.813944 2.861530 1.476501 1.555287 0.000000 2.465198 1.480044 8.013077 9.200293 3.750678 2.945502 1.544768 2.568450 0.000000 6.906790 7.372484 2.473030 3.702056 4.345693 4.964492 6.995140 6.340169 6.885287 0.000000 3.352172 4.224353 5.046959 6.755215 1.286385 1.381601 3.231042 2.513947 3.567139 3.876866 0.000000 7.728327 8.609032 1.416864 4.224002 5.137615 6.176877 8.029349 7.468785 7.977671 1.433223 4.960374 0.000000 5.458227 6.229460 2.863023 4.913193 2.881015 3.685732 5.592561 4.981595 5.613723 1.467855 2.476243 2.500136 0.000000 7.731720 7.530684 3.748426 2.377800 5.305963 5.357343 7.578064 6.819362 7.310598 1.418831 4.549637 2.444394 2.536697 0.000000 4.772949 5.088919 4.216006 5.286001 2.435681 2.427147 4.608789 3.824930 4.649182 2.537824 1.483303 3.792049 1.367160 3.072668 0.000000 9.115228 8.831625 4.238881 1.404303 6.666524 6.757866 8.979108 8.223778 8.656079 2.465818 5.956267 2.822974 3.826586 1.411475 4.480789 0.000000 9.106849 9.760287 2.432151 3.759561 6.528659 7.419264 9.357286 8.764911 9.219358 2.468386 6.270569 1.407542 3.797165 2.816968 4.996349 2.440510 0.000000 9.741102 9.874737 3.733779 2.499217 7.200640 7.684313 9.794488 9.112336 9.535383 2.862114 6.705336 2.451838 4.329069 2.455151 5.289616 1.419669 1.411896 0.000000 7.503253 9.354332 1.477168 6.435392 4.953129 6.570990 8.120447 7.565455 8.480492 3.282808 5.256804 2.437832 3.418044 4.541457 4.606873 5.069891 3.321820 4.579093 0.000000 11.371144 10.570444 6.512857 1.464688 9.020423 8.803279 11.082596 10.277730 10.623867 4.917114 8.192666 5.129414 6.237784 3.719169 6.716485 2.453397 4.299152 2.888460 7.302521 0.000000 2.051716 2.801798 8.984027 10.643622 4.172277 3.452935 1.109704 2.158929 2.181262 8.076615 4.264081 9.115611 6.670878 8.633021 5.652635 10.035914 10.448288 10.877073 9.116219 12.102336 0.000000 3.415417 2.795419 8.402486 9.140480 3.915056 2.079679 2.185308 1.102541 2.949307 7.025096 3.369926 8.241583 5.755928 7.325081 4.489574 8.700416 9.480081 9.699062 8.464042 10.598525 2.375368 0.000000 2.600146 4.023828 7.469081 9.245808 2.820579 2.116022 2.162814 1.106697 3.487739 6.552297 2.782387 7.566844 5.163743 7.165858 4.138260 8.562581 8.896943 9.352728 7.318572 10.696155 2.560096 1.795924 0.000000 2.752363 2.060900 7.074228 8.251835 3.228127 2.664781 2.187116 2.846135 1.101749 5.913920 2.958870 6.991191 4.701831 6.345525 3.838300 7.668129 8.203073 8.514800 7.655663 9.658763 3.098217 3.407474 3.749251 0.000000 2.686301 2.153031 8.583044 10.023645 4.441802 4.005744 2.177554 3.519906 1.107200 7.646541 4.475508 8.647596 6.386357 8.132200 5.555321 9.447635 9.887370 10.261173 9.104129 11.419711 2.501096 3.902563 4.314530 1.792973 0.000000 4.144005 3.133661 6.760050 6.875453 3.226847 1.021304 3.227832 2.150310 3.274515 5.007455 2.078458 6.338188 3.926741 5.122864 2.568085 6.475855 7.468971 7.544182 7.037460 8.334774 4.021829 2.282565 2.916512 2.964916 4.374958 0.000000 5.080512 6.489507 2.448740 5.842750 2.504496 3.995402 5.499024 5.082170 5.640612 2.188175 2.631919 2.669729 1.098454 3.481289 2.103766 4.647867 4.070830 4.892073 2.923110 7.095157 6.569307 5.996393 5.133972 4.760740 6.293209 4.471465 0.000000 7.456539 6.804231 4.656546 2.538140 5.219277 4.808384 7.105308 6.284364 6.768102 2.193164 4.254278 3.450117 2.796880 1.094262 2.816437 2.151552 3.910377 3.430343 5.380650 3.999747 8.118386 6.659963 6.738879 5.857928 7.646475 4.398853 3.865197 0.000000 5.460801 5.056770 4.940381 4.746539 3.385146 2.608645 5.024205 4.079640 4.937937 2.839454 2.217702 4.239513 2.157919 2.839723 1.098234 4.204787 5.247436 5.250042 5.358544 6.207031 6.003789 4.496738 4.519269 4.178630 5.920944 2.309647 3.101046 2.228506 0.000000 9.789171 10.687113 2.630283 4.671482 7.230207 8.328643 10.158908 9.624471 10.059140 3.449580 7.116216 2.157007 4.656043 3.911378 5.928579 3.440238 1.094710 2.183059 3.389853 4.974411 11.248509 10.391794 9.694702 9.041689 10.673087 8.449119 4.734041 5.004778 6.269045 0.000000 1.011587 4.155783 6.382334 9.168493 1.751258 2.858273 2.006691 2.521473 2.865730 5.994257 2.585550 6.765602 4.539041 6.897479 3.968159 8.269576 8.154693 8.834594 6.493102 10.579045 2.853029 3.584949 2.511911 2.778259 3.278559 3.819792 4.104140 6.708845 4.768362 8.819805 0.000000 10.826410 10.880194 4.601962 2.792886 8.291861 8.751191 10.873468 10.187871 10.577335 3.955660 7.794171 3.436723 5.422272 3.453334 6.369441 2.196972 2.171414 1.093683 5.396889 2.588268 11.955989 10.751183 10.434668 9.547607 11.290612 8.573108 5.961053 4.338048 6.277804 2.509504 9.921405 0.000000 4.096060 0.990025 9.772806 10.109798 5.495832 3.991790 2.791574 3.390143 2.028258 8.336466 5.048210 9.566184 7.162186 8.502896 6.005982 9.806380 10.734408 10.857787 10.220022 11.518807 2.687059 3.045012 4.365879 2.880267 2.359991 3.920242 7.380554 7.760957 5.974136 11.655314 4.659477 11.864650 0.000000 7.457824 9.690722 2.066140 7.462735 5.115360 7.004484 8.253839 7.848331 8.683272 4.187940 5.664489 3.332953 4.105422 5.517592 5.252800 6.079204 4.199271 5.532624 1.100372 8.318528 9.211359 8.816356 7.527205 7.904105 9.207965 7.589327 3.362077 6.331126 6.121575 4.097339 6.468642 6.311339 10.516293 0.000000 6.842572 8.668460 2.142004 6.379270 4.235179 5.725025 7.373791 6.688240 7.849175 3.105736 4.474653 2.744629 2.932257 4.341324 3.913090 5.088940 3.820087 4.884744 1.107489 7.388138 8.338048 7.550289 6.384089 7.095219 8.550562 6.206960 2.525422 5.015448 4.657925 4.138739 5.836646 5.795791 9.507598 1.806215 0.000000 8.547481 10.275031 2.136792 6.383276 5.952587 7.411751 9.108776 8.453759 9.472886 3.750568 6.147711 2.737761 4.193708 4.801022 5.366095 5.063201 3.180060 4.383016 1.107631 7.079085 10.098913 9.298706 8.186824 8.639178 10.137027 7.800886 3.890789 5.714611 5.978926 3.053764 7.536470 5.045028 11.152776 1.809411 1.808502 0.000000 11.890015 10.761036 7.510350 2.047785 9.642312 9.181568 11.478712 10.640833 10.960282 5.734973 8.716655 6.107805 6.959438 4.425309 7.266720 3.329166 5.365047 3.960931 8.286653 1.099703 12.459969 10.857833 11.118677 10.037033 11.774404 8.607477 7.886356 4.463351 6.622993 6.070321 11.149988 3.681920 11.679022 9.318202 8.293778 8.087455 0.000000 11.813941 11.253123 6.517603 2.134001 9.342019 9.234492 11.584417 10.699864 11.252269 5.154094 8.566621 5.184400 6.524987 4.092778 7.086061 2.778251 4.225208 2.874455 7.131960 1.107586 12.604609 11.044021 11.017954 10.298610 12.080975 8.820212 7.334179 4.509495 6.627730 4.772376 10.975904 2.384189 12.202038 8.163879 7.243230 6.749660 1.804204 0.000000 11.628695 10.890977 6.500507 2.133985 9.316755 9.265775 11.417079 10.739623 10.871782 5.148493 8.573406 5.183131 6.508008 4.087123 7.112116 2.778878 4.226066 2.876174 7.442158 1.107497 12.463925 11.124469 11.188791 9.859347 11.588950 8.846487 7.272079 4.490331 6.710890 4.768225 10.834138 2.381781 11.853483 8.389257 7.668904 7.241905 1.804001 1.810446 0.000000 0.5422603 0.1276466 0.1082362 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= 230 231 231 231 232 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10220 LenP2D= 31959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.34D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.140185361518 -974.154384806250 -0.014199444732 -974.367246778315 -0.212861972065 -974.408935641369 -0.041688863054 -974.479420954359 -0.070485312990 -974.481794007991 -0.002373053631 -974.481988256864 -0.000194248873 -974.482071549248 -0.000083292384 -974.482081521794 -0.000009972545 -974.482264457375 -0.000182935581 -974.482268130928 -0.000003673553 -974.482267097244 0.000001033684 -974.482268415557 -0.000001318313 -974.482268478623 -0.000000063066 -974.482268480943 -0.000000002320 -974.482268481049 -0.000000000106 -974.482268481102 -0.000000000053 -974.482268481102 0.000000000000 -974.482268481 18 9.708142805106e+02 -5.323019671726e+03 1.855872606319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04077285e+00 -1.39695599e+00 1.21241631e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 7 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 1 1 1 1 1 1 0.002310049 0.029619994 -0.020160326 0.010433212 -0.023674606 0.014988295 -0.001815048 0.001826707 -0.010740085 -0.001731467 -0.010708755 0.003038079 -0.016435106 0.060035805 -0.036972854 -0.001645612 0.002418613 -0.004145012 -0.004474433 -0.001413535 -0.003592537 -0.001165574 -0.001030053 0.013466549 0.002679377 0.005950200 -0.002235172 -0.007615912 0.004400257 -0.000208429 0.006268767 -0.057009710 0.038028186 0.006544064 -0.001407478 -0.008329861 0.020650994 0.009503745 -0.016356514 0.005851324 -0.000160892 0.002448208 -0.021027052 -0.005925153 0.009100393 -0.015125372 -0.003907230 0.003985129 0.000523018 0.003181875 -0.000805917 0.007664555 -0.002863324 0.000823896 -0.003872646 0.008959365 -0.011053751 -0.009351182 -0.010059332 0.004011150 0.005102156 -0.005072261 0.003729307 0.004393210 0.000789015 -0.002739005 0.000347693 -0.008678141 -0.003563297 -0.003985028 0.005857790 -0.000324260 -0.001858976 0.005010100 -0.003719395 0.003297216 -0.000827059 0.001156463 -0.003299271 -0.000432816 0.005590021 -0.000891822 -0.002841738 -0.000183567 0.002653598 -0.003586362 0.002176916 0.000681172 0.002440723 -0.001571853 -0.002969056 -0.003715174 0.003554848 0.005254639 -0.002235468 -0.000082036 -0.008568061 -0.004996011 0.002663200 -0.001939987 0.007023748 0.006224968 -0.005624047 0.000635756 0.006914351 0.005640583 0.003330572 0.007528329 0.008001938 -0.002550088 -0.000239678 0.008261669 0.002529879 0.003826342 0.006836418 -0.000418957 -0.006231078 0.060035805 0.011730508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.502340702524 -974.502362165976 -0.000021463452 -974.502360850108 0.000001315868 -974.502362672189 -0.000001822081 -974.502362727601 -0.000000055412 -974.502362752620 -0.000000025019 -974.502362754282 -0.000000001663 -974.502362754401 -0.000000000118 -974.502362754410 -0.000000000009 -974.502362754 9 9.699102308569e+02 -5.265133185637e+03 1.827439433387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -18.800948 -18.779183 -18.762111 -18.740049 -18.721950 -14.036381 -10.009061 -9.975596 -9.963742 -9.959133 -9.944963 -9.943790 -9.938637 -9.934995 -9.931405 -9.923186 -9.922340 -9.919281 -9.918500 -9.916118 -0.976824 -0.954866 -0.951031 -0.925534 -0.895406 -0.848825 -0.790524 -0.737500 -0.698515 -0.696402 -0.675707 -0.651008 -0.632477 -0.615954 -0.594404 -0.563475 -0.539940 -0.528018 -0.518855 -0.485583 -0.474035 -0.460279 -0.453597 -0.444387 -0.438232 -0.429541 -0.421380 -0.407423 -0.404477 -0.402532 -0.397274 -0.393023 -0.385817 -0.379847 -0.373140 -0.366454 -0.357654 -0.348080 -0.337618 -0.336495 -0.328556 -0.322559 -0.305442 -0.290701 -0.286769 -0.285603 -0.266615 -0.263222 -0.232798 -0.225085 -0.223959 -0.218229 -0.208147 -0.197697 -0.188900 -0.099784 -0.041639 -0.020270 0.025856 0.032536 0.035921 0.044495 0.050281 0.082467 0.084907 0.092863 0.100414 0.103008 0.109008 0.115282 0.123641 0.135228 0.139542 0.143982 0.148932 0.151655 0.158465 0.159656 0.160791 0.163338 0.168159 0.173075 0.175784 0.184653 0.191015 0.199605 0.210663 0.212195 0.220121 0.223559 0.227472 0.230896 0.244967 0.254417 0.264570 0.269970 0.273747 0.279135 0.285374 0.287782 0.292471 0.303892 0.309950 0.317696 0.321110 0.327868 0.333989 0.335897 0.345379 0.350731 0.356082 0.361859 0.364427 0.372616 0.376816 0.387920 0.393670 0.399599 0.403086 0.410694 0.418062 0.423076 0.428129 0.434983 0.444848 0.449193 0.455745 0.475239 0.484763 0.503442 0.509431 0.524636 0.544418 0.555509 0.582937 0.586607 0.600231 0.620482 0.629675 0.649027 0.654737 0.676953 0.688082 0.694980 0.710563 0.724828 0.763658 0.774402 0.777901 0.792717 0.795206 0.815708 0.826715 0.838698 0.844254 0.858299 0.864164 0.869599 0.881111 0.904132 0.913945 0.933699 0.948619 0.960138 0.964035 0.972226 0.980721 1.005730 1.023207 1.034819 1.036871 1.057680 1.062244 1.077691 1.081650 1.088975 1.095266 1.105236 1.120193 1.134157 1.138518 1.146796 1.170683 1.191129 1.206927 1.223292 1.271374 1.297534 1.311988 1.366257 1.406633 1.432572 1.476552 1.669546 1.696320 1.714817 1.735627 1.792265 22.266889 22.443285 22.458686 22.503834 22.507460 22.522997 22.563530 22.575424 22.602552 22.621866 22.676064 22.701505 22.743463 22.783781 31.500326 41.473722 41.540600 41.548697 41.565758 41.568106 29.116503 29.117548 29.119465 29.117764 29.118108 22.045331 15.957605 15.956347 15.955652 15.958316 15.958678 15.960141 15.958192 15.959145 15.953808 15.953713 15.954666 15.953820 15.954100 15.953075 2.536132 2.504092 2.393568 2.531443 2.525860 2.148251 1.590837 1.601588 1.695584 1.691695 1.714769 1.637480 1.630469 1.714060 1.544760 1.584108 1.589873 1.545948 1.591435 1.337062 1.368661 1.744863 1.470330 1.420890 1.261924 1.706057 1.159859 1.422084 1.257165 1.387502 1.290471 1.365281 1.444216 1.269340 1.504071 1.396882 1.624420 1.332519 1.426040 1.482358 1.530107 1.531746 1.602637 2.091561 1.602660 2.074609 2.036201 1.561744 2.233316 2.193294 2.233251 1.399235 2.331338 1.794637 2.272853 1.547301 1.584874 1.842138 1.530313 1.755028 1.883646 1.802281 1.580807 1.229241 1.444588 1.626141 1.539745 1.573579 1.323508 1.593791 1.399567 1.434124 1.523115 1.486984 1.491091 1.713471 1.229891 1.479398 1.196168 1.912943 1.419601 1.361862 1.621466 1.594599 1.442388 1.541966 1.456853 1.440127 1.482000 1.238364 1.624282 1.516770 1.917867 1.536569 1.788661 1.438086 1.305177 1.515045 1.514178 1.884915 1.721185 1.765087 2.014959 1.573167 1.708662 1.662719 1.598414 1.508864 1.991898 1.843690 2.034888 1.964108 1.793038 2.024353 1.856289 2.153969 1.956171 2.001779 1.656934 1.894772 2.166375 2.072286 2.113199 2.248630 2.285410 1.898279 1.834021 2.250909 2.153723 2.096215 1.890946 1.855589 2.221992 2.092789 2.125225 2.586834 2.222107 2.907212 2.419566 2.331364 2.346030 2.420854 2.394877 2.691299 2.363698 2.425991 2.418110 2.732228 2.530791 2.550197 2.689583 2.719230 2.912099 2.819365 2.829986 2.786829 2.898781 2.752296 2.827480 2.835881 2.848564 2.859124 2.886414 2.824173 2.977888 2.869948 2.946499 2.871189 2.810573 2.654722 2.515816 2.632956 2.798176 2.626444 2.674485 2.788740 2.770844 2.839965 2.777774 2.726696 2.826024 2.797637 2.659261 2.858564 2.952041 2.785047 2.861915 2.945006 2.929255 2.835488 3.026923 3.272550 3.348315 4.719738 5.030337 5.355609 5.057566 5.420841 57.409599 57.407106 57.414168 57.392584 57.398615 57.396225 57.404555 57.398147 57.398583 57.374949 57.397750 57.400909 57.396530 57.381982 80.073020 105.851887 105.843358 105.847262 105.840984 105.844239 9.699102308569D+02 PT6253.700S 2018-04-10T01:35:07.000+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 38 39 O O O O O N 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 H H H H H H -0.446273 -0.452127 -0.284722 -0.261411 -0.275050 -0.368172 -0.074709 -0.459984 -0.379603 0.340932 0.226274 0.136821 -0.237068 -0.524702 -0.385321 0.327486 -0.353980 -0.354768 -0.526300 -0.539687 0.212170 0.213845 0.264278 0.232563 0.225820 0.325768 0.289491 0.271918 0.249902 0.253067 0.375108 0.249970 0.343725 0.236189 0.240892 0.216625 0.244874 0.222033 0.224127 0.00000 -14.03638 -10.00906 -9.97560 -9.96374 -9.95913 -9.94496 -9.94379 -9.93864 -9.93500 -9.93141 -9.92319 -9.92234 -9.91928 -9.91850 -9.91612 -0.97682 -0.95487 -0.95103 -0.92553 -0.89541 -0.84883 -0.79052 -0.73750 -0.69852 -0.69640 -0.67571 -0.65101 -0.63248 -0.61595 -0.59440 -0.56347 -0.53994 -0.52802 -0.51886 -0.48558 -0.47403 -0.46028 -0.45360 -0.44439 -0.43823 -0.42954 -0.42138 -0.40742 -0.40448 -0.40253 -0.39727 -0.39302 -0.38582 -0.37985 -0.37314 -0.36645 -0.35765 -0.34808 -0.33762 -0.33650 -0.32856 -0.32256 -0.30544 -0.29070 -0.28677 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|38 H 1S|2S|39 H 1S|2S 1.13232 0.85951 0.94150 0.90929 1.12453 1.06695 1.25507 0.32253 0.35281 0.48940 1.13237 0.85950 0.94608 0.90980 1.05678 1.09880 1.27522 0.28912 0.39166 0.50212 1.13233 0.85943 0.94025 0.91500 1.34696 0.96466 1.11710 0.46744 0.17101 0.37879 1.13233 0.85936 0.94503 0.90235 1.06745 1.07812 1.28396 0.24764 0.29142 0.46067 1.13246 0.85928 0.96192 0.87674 1.27663 1.04419 1.07119 0.45554 0.27573 0.37991 1.15917 0.83111 0.82473 0.72179 0.97171 1.00745 1.12557 0.13928 0.19324 0.40414 1.17448 0.81411 0.74644 0.51982 0.92266 0.77488 0.83803 0.18671 0.04470 0.06922 1.17433 0.81424 0.73480 0.62177 0.76394 0.95601 0.91468 0.06093 0.23583 0.14442 1.17446 0.81419 0.74804 0.60781 0.96576 0.72766 0.87931 0.25612 0.05183 0.12960 1.17434 0.81385 0.75353 0.44178 0.90723 0.89671 0.80762 -0.10573 -0.22550 0.15073 1.17454 0.81405 0.79085 0.23115 0.90476 0.81984 0.76411 0.05734 0.04804 0.12037 1.17442 0.81389 0.76481 0.35935 0.93225 0.78808 0.81298 0.03712 0.00184 0.16341 1.17443 0.81390 0.76042 0.55543 0.90751 0.90192 0.78485 -0.01908 0.18128 0.16825 1.17430 0.81396 0.74506 0.58990 0.91230 0.91340 0.80883 0.16483 0.15972 0.23520 1.17434 0.81401 0.74693 0.56931 0.89568 0.88826 0.84053 0.07109 0.16129 0.22406 1.17445 0.81394 0.77399 0.32513 0.94558 0.77226 0.81516 -0.10965 0.00377 0.16135 1.17437 0.81402 0.74977 0.56293 0.91900 0.90491 0.79733 0.08946 0.11331 0.23184 1.17433 0.81411 0.74751 0.53647 0.92947 0.89184 0.81052 0.14553 0.05660 0.23761 1.17439 0.81430 0.74774 0.69150 0.96445 0.81115 0.84609 0.19659 0.12843 0.14738 1.17435 0.81432 0.74835 0.68777 0.72149 0.94628 0.96733 0.07050 0.21143 0.19471 0.51804 0.27490 0.51323 0.27544 0.50795 0.22823 0.51631 0.25220 0.51385 0.26019 0.49424 0.18998 0.50496 0.19762 0.51256 0.23658 0.51535 0.26753 0.51167 0.23940 0.45478 0.17069 0.51477 0.23893 0.49058 0.17179 0.51311 0.24589 0.51247 0.25491 0.51292 0.26939 0.51275 0.23996 0.51173 0.26745 0.51157 0.26566 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 38 39 O O O O O N 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 H H H H H H -0.453902 -0.461454 -0.292971 -0.268337 -0.333595 -0.378193 -0.091048 -0.420947 -0.354783 0.385443 0.274944 0.151840 -0.228913 -0.517499 -0.385510 0.324009 -0.356944 -0.343986 -0.522012 -0.536542 0.207052 0.211332 0.263819 0.231491 0.225962 0.315773 0.297419 0.250855 0.217117 0.248933 0.374532 0.246296 0.337635 0.241001 0.232621 0.217690 0.247289 0.220815 0.222767 0.00000 1.62850804e+00 -1.22456783e+00 1.47525448e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1393 -3.1125 3.7497 6.3939 -86.4195 -117.5387 -120.8198 9.7751 -8.4011 1.7428 21.8398 -9.2794 -12.5605 9.7751 -8.4011 1.7428 100.3756 36.2123 -36.8957 85.7893 -141.6991 41.1387 -17.5585 -4.2045 3.2741 -4.4485 -7886.7636 -1978.6631 -502.3712 517.9340 -172.1463 235.4249 136.3912 27.8774 165.0210 -1850.5558 -1704.8051 -445.1739 65.7055 11.3171 99.7083 0 -974.5023628 6.38E-9 2.476E-5 16.2373923,-6.898971,-9.3384213,7.267552,-6.24602,1.2957206 C01 [X(C14H19N1O5)] 1.628508 -1.2245678 1.4752545 @ 0.000096655 0.000011494 -0.000038718 -0.000010197 -0.000004905 0.000033339 -0.000004911 0.000024966 0.000002668 0.000012930 0.000017050 0.000003789 -0.000007117 -0.000077827 0.000033969 -0.000008808 -0.000073601 0.000004105 -0.000053200 -0.000079632 0.000050924 0.000002004 -0.000011290 -0.000018984 0.000016834 0.000053989 -0.000006573 0.000004490 -0.000018799 0.000009019 0.000031338 0.000102344 -0.000011860 0.000001528 -0.000019330 0.000002922 -0.000014476 -0.000005444 0.000007989 -0.000009032 0.000034813 -0.000008170 0.000009621 0.000007657 -0.000008725 -0.000025359 -0.000035249 0.000000821 0.000018456 -0.000007282 -0.000002898 0.000002477 0.000045508 -0.000010441 0.000008264 -0.000006983 0.000001240 -0.000014591 -0.000008725 -0.000006316 0.000007265 -0.000006345 0.000023573 0.000021987 0.000020857 0.000009754 -0.000012578 0.000020388 -0.000005803 0.000008188 -0.000002911 -0.000009524 0.000000803 -0.000005664 -0.000006919 -0.000013809 0.000004170 -0.000027112 0.000003688 -0.000006758 0.000001308 0.000008405 -0.000012819 0.000007921 -0.000015993 -0.000014590 -0.000013594 -0.000007728 0.000014532 0.000001390 -0.000060833 0.000039688 0.000004989 -0.000004050 0.000001753 -0.000002132 -0.000001689 -0.000006147 -0.000020563 -0.000000886 -0.000000221 -0.000002750 -0.000005810 0.000003330 0.000007065 0.000005717 0.000002904 0.000004837 0.000003383 -0.000002057 -0.000004716 0.000005171 0.000000137 0.000004487 0.000001861 0.000001001 -0.000010313 262.15349999999984 AuxInfo=1/0/N:20,19,13,18,17,15,14,8,9,10,7,16,12,11,6,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,18.1/rA:39OOOOO1NCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;;s5s6;s3s10;s10;s10;s11s13;s4s14;s12;s16s17;s3;s4;s7;s8;s8;s9;s9;s6;s13;s14;s15;s17;s1;s18;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000292446 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:20,19,13,18,17,15,14,8,9,10,7,16,12,11,6,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,18.1/rA:39OOOOO1NCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;;s5s6;s3s10;s10;s10;s11s13;s4s14;s12;s16s17;s3;s4;s7;s8;s8;s9;s9;s6;s13;s14;s15;s17;s1;s18;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24081.inp" -scrdir="/scratch/" chk=000292446-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 000292446 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 16 16 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 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| 0.000164 0.000044 0.070675 0.027695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.342992e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.2811724841 238 556 238 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 39 39 39 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 0 0 262.15349999999984 AuxInfo=1/0/N:20,19,13,18,17,15,14,8,9,10,7,16,12,11,6,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,18.1/rA:39OOOOO1NCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;;s5s6;s3s10;s10;s10;s11s13;s4s14;s12;s16s17;s3;s4;s7;s8;s8;s9;s9;s6;s13;s14;s15;s17;s1;s18;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.778890 0.000000 7.371145 8.857073 0.000000 9.945378 9.159015 5.640003 0.000000 2.719005 4.766020 4.861948 7.627712 0.000000 3.260417 3.244604 6.387136 7.339656 2.325352 0.000000 1.458839 2.504498 7.921425 9.628786 3.169558 2.561276 0.000000 2.509409 2.955738 7.505979 8.813944 2.861530 1.476502 1.555286 0.000000 2.465198 1.480044 8.013078 9.200293 3.750678 2.945502 1.544767 2.568449 0.000000 6.906789 7.372484 2.473030 3.702056 4.345692 4.964491 6.995140 6.340169 6.885287 0.000000 3.352171 4.224352 5.046960 6.755216 1.286385 1.381601 3.231041 2.513947 3.567138 3.876866 0.000000 7.728327 8.609032 1.416864 4.224003 5.137614 6.176876 8.029349 7.468785 7.977671 1.433223 4.960375 0.000000 5.458227 6.229460 2.863023 4.913193 2.881015 3.685732 5.592561 4.981596 5.613722 1.467855 2.476243 2.500136 0.000000 7.731720 7.530684 3.748426 2.377800 5.305963 5.357343 7.578064 6.819363 7.310598 1.418831 4.549637 2.444394 2.536697 0.000000 4.772949 5.088918 4.216007 5.286001 2.435681 2.427146 4.608788 3.824930 4.649182 2.537825 1.483303 3.792049 1.367161 3.072669 0.000000 9.115228 8.831625 4.238881 1.404302 6.666524 6.757866 8.979108 8.223779 8.656080 2.465819 5.956267 2.822975 3.826586 1.411475 4.480790 0.000000 9.106849 9.760287 2.432151 3.759561 6.528659 7.419264 9.357287 8.764912 9.219359 2.468386 6.270569 1.407542 3.797165 2.816968 4.996350 2.440511 0.000000 9.741102 9.874736 3.733779 2.499216 7.200639 7.684312 9.794488 9.112336 9.535383 2.862114 6.705336 2.451838 4.329069 2.455151 5.289616 1.419669 1.411896 0.000000 7.503252 9.354332 1.477168 6.435392 4.953129 6.570989 8.120447 7.565455 8.480492 3.282808 5.256804 2.437833 3.418045 4.541458 4.606873 5.069892 3.321821 4.579094 0.000000 11.371145 10.570444 6.512857 1.464689 9.020423 8.803279 11.082597 10.277730 10.623867 4.917115 8.192667 5.129415 6.237784 3.719170 6.716486 2.453397 4.299152 2.888460 7.302522 0.000000 2.051715 2.801798 8.984027 10.643622 4.172277 3.452935 1.109704 2.158929 2.181262 8.076615 4.264081 9.115611 6.670878 8.633022 5.652635 10.035915 10.448288 10.877073 9.116218 12.102337 0.000000 3.415417 2.795419 8.402486 9.140480 3.915056 2.079680 2.185307 1.102541 2.949306 7.025096 3.369926 8.241583 5.755929 7.325081 4.489573 8.700416 9.480082 9.699062 8.464042 10.598526 2.375368 0.000000 2.600145 4.023828 7.469082 9.245808 2.820579 2.116022 2.162813 1.106696 3.487738 6.552297 2.782387 7.566844 5.163743 7.165858 4.138259 8.562581 8.896943 9.352728 7.318572 10.696156 2.560096 1.795924 0.000000 2.752363 2.060899 7.074229 8.251836 3.228127 2.664781 2.187116 2.846135 1.101749 5.913920 2.958870 6.991191 4.701832 6.345526 3.838300 7.668130 8.203074 8.514800 7.655664 9.658763 3.098217 3.407473 3.749251 0.000000 2.686301 2.153031 8.583044 10.023646 4.441802 4.005744 2.177554 3.519906 1.107200 7.646541 4.475508 8.647595 6.386357 8.132200 5.555320 9.447635 9.887371 10.261173 9.104129 11.419711 2.501096 3.902563 4.314529 1.792973 0.000000 4.144005 3.133661 6.760051 6.875453 3.226847 1.021304 3.227832 2.150309 3.274515 5.007455 2.078458 6.338188 3.926741 5.122865 2.568084 6.475855 7.468972 7.544182 7.037460 8.334774 4.021828 2.282565 2.916511 2.964916 4.374958 0.000000 5.080512 6.489507 2.448740 5.842750 2.504496 3.995402 5.499024 5.082170 5.640612 2.188175 2.631919 2.669729 1.098454 3.481289 2.103767 4.647867 4.070830 4.892073 2.923110 7.095158 6.569307 5.996393 5.133972 4.760741 6.293209 4.471465 0.000000 7.456538 6.804230 4.656546 2.538141 5.219276 4.808383 7.105308 6.284364 6.768102 2.193164 4.254278 3.450117 2.796880 1.094263 2.816437 2.151553 3.910377 3.430343 5.380650 3.999748 8.118386 6.659963 6.738878 5.857928 7.646474 4.398853 3.865197 0.000000 5.460800 5.056770 4.940381 4.746540 3.385146 2.608645 5.024205 4.079640 4.937937 2.839453 2.217702 4.239513 2.157919 2.839724 1.098233 4.204788 5.247436 5.250042 5.358544 6.207032 6.003789 4.496738 4.519268 4.178630 5.920943 2.309646 3.101046 2.228506 0.000000 9.789172 10.687113 2.630283 4.671482 7.230207 8.328643 10.158908 9.624472 10.059141 3.449580 7.116216 2.157008 4.656043 3.911378 5.928580 3.440238 1.094710 2.183060 3.389853 4.974412 11.248510 10.391794 9.694702 9.041690 10.673088 8.449119 4.734041 5.004778 6.269046 0.000000 1.011587 4.155783 6.382335 9.168494 1.751259 2.858273 2.006691 2.521473 2.865729 5.994257 2.585549 6.765602 4.539041 6.897479 3.968159 8.269576 8.154694 8.834594 6.493102 10.579046 2.853028 3.584949 2.511911 2.778259 3.278559 3.819791 4.104141 6.708845 4.768361 8.819806 0.000000 10.826411 10.880194 4.601962 2.792886 8.291861 8.751191 10.873468 10.187872 10.577336 3.955660 7.794172 3.436723 5.422272 3.453334 6.369442 2.196973 2.171414 1.093684 5.396890 2.588268 11.955990 10.751183 10.434668 9.547608 11.290612 8.573109 5.961053 4.338049 6.277804 2.509504 9.921406 0.000000 4.096060 0.990025 9.772807 10.109798 5.495832 3.991790 2.791574 3.390142 2.028258 8.336466 5.048209 9.566184 7.162186 8.502896 6.005981 9.806380 10.734408 10.857787 10.220022 11.518807 2.687060 3.045012 4.365879 2.880266 2.359990 3.920242 7.380554 7.760957 5.974135 11.655314 4.659477 11.864651 0.000000 7.457824 9.690722 2.066140 7.462735 5.115360 7.004483 8.253839 7.848331 8.683272 4.187940 5.664489 3.332953 4.105422 5.517592 5.252800 6.079204 4.199271 5.532624 1.100371 8.318528 9.211359 8.816356 7.527206 7.904105 9.207965 7.589327 3.362077 6.331125 6.121574 4.097339 6.468642 6.311339 10.516292 0.000000 6.842572 8.668460 2.142004 6.379270 4.235179 5.725025 7.373791 6.688240 7.849175 3.105736 4.474654 2.744629 2.932258 4.341323 3.913091 5.088940 3.820087 4.884744 1.107489 7.388138 8.338048 7.550290 6.384090 7.095220 8.550562 6.206960 2.525422 5.015448 4.657925 4.138739 5.836646 5.795791 9.507598 1.806214 0.000000 8.547482 10.275031 2.136793 6.383276 5.952588 7.411751 9.108777 8.453759 9.472886 3.750568 6.147712 2.737761 4.193708 4.801021 5.366096 5.063201 3.180060 4.383016 1.107632 7.079085 10.098914 9.298707 8.186825 8.639179 10.137027 7.800886 3.890790 5.714611 5.978926 3.053764 7.536471 5.045028 11.152776 1.809411 1.808503 0.000000 11.890015 10.761036 7.510350 2.047785 9.642312 9.181568 11.478712 10.640834 10.960282 5.734973 8.716655 6.107805 6.959438 4.425309 7.266720 3.329165 5.365046 3.960930 8.286653 1.099702 12.459970 10.857833 11.118677 10.037033 11.774404 8.607478 7.886356 4.463351 6.622994 6.070321 11.149988 3.681920 11.679022 9.318202 8.293778 8.087454 0.000000 11.813941 11.253123 6.517603 2.134000 9.342018 9.234492 11.584417 10.699864 11.252269 5.154094 8.566622 5.184401 6.524987 4.092778 7.086061 2.778251 4.225207 2.874454 7.131960 1.107586 12.604609 11.044022 11.017954 10.298610 12.080975 8.820212 7.334179 4.509495 6.627730 4.772375 10.975904 2.384189 12.202038 8.163878 7.243230 6.749659 1.804204 0.000000 11.628696 10.890977 6.500507 2.133985 9.316755 9.265776 11.417079 10.739624 10.871782 5.148494 8.573407 5.183132 6.508008 4.087124 7.112117 2.778878 4.226067 2.876174 7.442159 1.107497 12.463925 11.124470 11.188792 9.859348 11.588951 8.846488 7.272080 4.490332 6.710891 4.768226 10.834139 2.381782 11.853483 8.389257 7.668904 7.241905 1.804000 1.810446 0.000000 C14H19NO5 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 0 0 262.15349999999984 AuxInfo=1/0/N:20,19,13,18,17,15,14,8,9,10,7,16,12,11,6,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,18.1/rA:39OOOOO1NCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;;s5s6;s3s10;s10;s10;s11s13;s4s14;s12;s16s17;s3;s4;s7;s8;s8;s9;s9;s6;s13;s14;s15;s17;s1;s18;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5422603 0.1276466 0.1082362 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= 12561 NPrTT= 64023 LenC2= 10220 LenP2D= 31959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.34D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 229 230 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.170203221607 -974.121833814758 0.048369406849 -974.365019774269 -0.243185959511 -974.437164463455 -0.072144689186 -974.497764190938 -0.060599727483 -974.501855762901 -0.004091571963 -974.502150550265 -0.000294787364 -974.502255878201 -0.000105327936 -974.502273628660 -0.000017750459 -974.502280027890 -0.000006399230 -974.502279593652 0.000000434238 -974.502280272712 -0.000000679061 -974.502280319524 -0.000000046811 -974.502280356146 -0.000000036623 -974.502280358451 -0.000000002305 -974.502280358554 -0.000000000103 -974.502280358538 0.000000000016 -974.502280359 17 9.699106263890e+02 -5.265133882546e+03 1.827439803314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296848. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 7.67D+02 1.71D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.47D+02 2.00D+00. 117 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.28D-01 6.17D-02. 117 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.20D-04 1.39D-03. 79 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.39D-08 1.96D-05. 6 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.24D-12 9.11D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 7.67D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 555 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.170 -4.220 194.480 -19.634 -13.267 107.544 512.468 14.279 382.390 -55.006 -57.392 177.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3714.500S 2018-04-10T01:52:11.000+02:00 -18.80095 -18.77918 -18.76211 -18.74004 -18.72195 -14.03637 -10.00905 -9.97559 -9.96374 -9.95914 -9.94496 -9.94378 -9.93862 -9.93499 -9.93140 -9.92318 -9.92233 -9.91927 -9.91850 -9.91612 -0.97682 -0.95486 -0.95103 -0.92553 -0.89541 -0.84882 -0.79052 -0.73750 -0.69851 -0.69640 -0.67570 -0.65101 -0.63248 -0.61595 -0.59440 -0.56347 -0.53994 -0.52802 -0.51885 -0.48558 -0.47403 -0.46028 -0.45359 -0.44438 -0.43822 -0.42954 -0.42138 -0.40742 -0.40447 -0.40253 -0.39727 -0.39302 -0.38581 -0.37984 -0.37314 -0.36645 -0.35765 -0.34808 -0.33762 -0.33649 -0.32855 -0.32256 -0.30544 -0.29070 -0.28677 -0.28560 -0.26661 -0.26322 -0.23280 -0.22508 -0.22396 -0.21822 -0.20814 -0.19770 -0.18890 -0.09978 -0.04164 -0.02027 0.02586 0.03254 0.03592 0.04451 0.05029 0.08247 0.08491 0.09287 0.10042 0.10301 0.10902 0.11529 0.12365 0.13524 0.13956 0.14398 0.14896 0.15167 0.15849 0.15968 0.16079 0.16334 0.16817 0.17309 0.17579 0.18466 0.19103 0.19962 0.21067 0.21221 0.22013 0.22357 0.22749 0.23091 0.24497 0.25443 0.26458 0.26996 0.27375 0.27917 0.28538 0.28779 0.29249 0.30391 0.30997 0.31774 0.32114 0.32788 0.33399 0.33593 0.34542 0.35076 0.35612 0.36186 0.36443 0.37261 0.37686 0.38795 0.39366 0.39961 0.40312 0.41070 0.41808 0.42307 0.42813 0.43501 0.44485 0.44920 0.45575 0.47524 0.48478 0.50348 0.50945 0.52465 0.54441 0.55555 0.58295 0.58662 0.60023 0.62048 0.62968 0.64904 0.65474 0.67696 0.68810 0.69499 0.71056 0.72485 0.76367 0.77440 0.77790 0.79273 0.79520 0.81570 0.82673 0.83871 0.84427 0.85831 0.86419 0.86961 0.88111 0.90413 0.91395 0.93370 0.94862 0.96014 0.96404 0.97223 0.98074 1.00575 1.02322 1.03483 1.03687 1.05768 1.06226 1.07769 1.08167 1.08899 1.09526 1.10524 1.12021 1.13417 1.13852 1.14680 1.17069 1.19113 1.20693 1.22329 1.27139 1.29753 1.31198 1.36626 1.40663 1.43257 1.47658 1.66958 1.69632 1.71484 1.73564 1.79228 22.26689 22.44329 22.45870 22.50384 22.50746 22.52300 22.56354 22.57543 22.60256 22.62187 22.67607 22.70151 22.74347 22.78378 31.50033 41.47372 41.54060 41.54870 41.56576 41.56811 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 38 39 O O O O O N 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 H H H H H H -0.453970 -0.461521 -0.293017 -0.268342 -0.333626 -0.378344 -0.090922 -0.420776 -0.354611 0.385304 0.275070 0.151775 -0.228839 -0.517328 -0.385547 0.324014 -0.356885 -0.343996 -0.521773 -0.536599 0.207021 0.211251 0.263779 0.231413 0.225924 0.315777 0.297389 0.250833 0.217098 0.248919 0.374524 0.246303 0.337640 0.240943 0.232559 0.217648 0.247303 0.220827 0.222783 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 O N C C C C C C C C C C C C C C -0.079446 -0.123881 -0.293017 -0.268342 -0.333626 -0.062568 0.116100 0.054254 0.102726 0.385304 0.275070 0.151775 0.068550 -0.266495 -0.168449 0.324014 -0.107966 -0.097693 0.169377 0.154314 0.00000 1.71140654e+00 -1.36059019e+00 1.24421438e+00 3.10169743e+02 -4.21978372e+00 1.94479796e+02 -1.96336948e+01 -1.32674267e+01 1.07544204e+02 -13.1905 -7.1991 -5.0541 -0.0004 -0.0002 0.0001 7.1858 21.8595 39.3470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.8975 21.7599 39.3112 43.9626 61.2717 73.1808 81.7260 90.2396 126.8792 130.7847 155.8952 171.1351 202.7766 210.8934 215.9184 227.8971 242.2671 257.9369 274.9780 287.3256 298.3798 324.6236 373.3383 381.5238 414.4151 427.2863 463.6460 466.8653 493.7353 538.7459 564.0740 567.4949 593.1345 636.8080 677.8038 683.7976 707.7296 732.6530 752.9397 761.5804 800.2559 815.0183 874.7017 884.3060 895.4013 917.8124 938.5677 940.0808 952.3491 955.7767 979.3368 1010.7061 1028.9180 1045.5026 1075.5040 1095.5513 1111.2054 1112.5513 1113.5134 1144.4851 1146.1457 1149.3651 1176.3738 1184.6875 1218.7562 1230.5478 1270.9190 1272.0889 1279.7064 1290.1668 1301.2570 1328.3871 1336.8580 1349.8206 1369.8021 1377.0597 1423.0287 1431.8058 1435.4320 1440.0501 1446.5556 1458.8257 1464.8929 1468.2432 1469.3619 1472.9851 1478.1232 1497.8434 1562.8929 1568.6173 1618.1387 1648.2034 2957.0941 2959.4342 2980.0200 3004.9608 3011.2340 3046.1399 3047.1535 3088.9840 3095.5132 3107.3676 3121.1915 3126.0373 3126.6228 3150.2983 3158.6122 3171.7403 3182.9371 3554.6211 3569.2950 5.4842 5.7020 3.4266 5.5504 4.1179 3.8975 4.3887 3.3177 4.3207 6.4642 1.0846 2.5385 4.5781 1.8747 3.6027 3.8359 3.1190 1.7224 3.4736 1.7566 2.6728 2.7521 5.8199 2.8203 4.2437 4.4160 4.3426 4.3160 3.6521 1.2691 4.4988 4.6636 2.8432 3.4513 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