Gaussian 09 GINC-KIMIK2106 CBGUSER 000164420 EM64L-G09RevD.01 4-Sep-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 266.19009999999986 0 1 AuxInfo=1/0/N:16,21,13,14,17,18,6,7,15,20,11,10,19,8,9,12,3,4,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:38OONN2N2CCC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;;s3s4s8;s6;s8;s1s5s8;s10;s10;s1s11;s11;s13;s14;s2s17s18;s4s5;s2;s6;s6;s7;s7;s3;s13;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30830.inp" -scrdir="/scratch/" chk=000164420.chk nprocshared=8 mem=21GB #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 000164420 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 16 16 14 14 14 12 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 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 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 (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 R40 1 1 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 10 10 11 11 13 13 14 14 15 16 16 16 17 17 18 18 20 21 21 21 12 15 19 21 7 9 26 9 20 12 20 7 10 22 23 24 25 9 11 12 13 14 15 16 17 27 18 28 29 30 31 32 19 33 19 34 35 36 37 38 1.3639 1.3587 1.3611 1.4268 1.4321 1.4067 1.0108 1.3531 1.3525 1.3447 1.3485 1.5279 1.5094 1.0983 1.0976 1.0973 1.096 1.3928 1.4158 1.3913 1.3859 1.386 1.3759 1.4746 1.3949 1.0862 1.3949 1.0857 1.0805 1.0944 1.0938 1.0955 1.3947 1.0866 1.395 1.0846 1.0847 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 12 19 7 7 9 9 12 7 7 7 10 10 22 3 3 3 6 6 24 9 9 11 3 3 4 6 6 13 8 8 15 1 1 5 10 10 17 10 10 18 1 1 11 11 11 11 30 30 31 13 13 19 14 14 19 2 2 17 4 4 5 2 2 2 36 36 37 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 15 21 9 26 26 20 20 10 22 23 22 23 23 6 24 25 24 25 25 11 12 12 4 8 8 13 14 14 15 16 16 5 8 8 17 27 27 18 28 28 11 29 29 30 31 32 31 32 32 19 33 33 19 34 34 17 18 18 5 35 35 36 37 38 37 38 38 106.9327 117.0789 123.0207 118.8667 117.7983 117.4095 111.0664 113.0976 110.0133 109.2708 109.2995 109.3546 105.5248 110.963 110.6486 109.6184 108.6973 109.3644 107.4714 136.9649 116.8036 106.2315 119.5237 121.0232 119.4531 119.3905 119.3158 121.2937 106.1563 127.6655 126.1782 123.6589 109.8455 126.4956 119.3572 121.1748 119.4679 119.3469 121.3408 119.3041 110.834 115.395 133.7711 111.0481 110.6861 111.2031 109.0944 107.3178 107.352 119.9978 119.6682 120.3339 120.0011 116.1606 123.838 119.9777 120.019 120.0033 128.7718 115.5402 115.688 107.1708 111.5459 111.5527 106.9739 106.9745 112.2697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 15 15 12 12 21 21 19 19 19 9 9 9 26 26 26 7 7 26 26 20 20 9 9 20 20 12 12 10 10 10 22 22 22 23 23 23 7 7 22 22 23 23 11 11 12 12 9 9 12 12 9 9 11 11 6 6 14 14 6 6 13 13 8 8 16 16 8 8 8 15 15 15 10 10 27 27 10 10 28 28 13 13 33 33 14 14 34 34 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 12 12 15 15 19 19 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 20 20 12 12 20 20 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 8 11 29 17 18 36 37 38 6 24 25 6 24 25 4 8 4 8 3 8 5 35 1 8 4 35 3 24 25 3 24 25 3 24 25 13 14 13 14 13 14 3 4 3 4 15 16 15 16 1 5 1 5 17 27 17 27 18 28 18 28 1 29 1 29 30 31 32 30 31 32 19 33 19 33 19 34 19 34 2 18 2 18 2 17 2 17 -179.9938 0.0028 0.0027 179.9883 -179.9969 -0.033 -179.9347 63.2888 -63.1538 162.9484 42.2023 -76.1529 -23.6376 -144.3836 97.2612 -0.0116 179.9971 -173.4919 6.5169 -179.9687 0.0227 -0.0148 179.9882 -179.9994 0.0046 0.001 179.998 -61.9135 59.9792 177.0381 60.6166 -177.4908 -60.4319 176.0276 -62.0797 54.9792 -89.9564 89.9992 147.1169 -32.9275 32.0556 -147.9888 -0.0066 -179.9979 179.9734 -0.0179 179.9897 0.0253 0.0083 -179.9561 -179.9928 0.0038 -0.007 179.9896 179.9839 0.1038 0.0293 -179.8509 -179.9709 1.0779 -0.0162 -178.9673 -0.007 -179.9889 179.9581 -0.0238 -59.193 62.1374 -178.6256 120.8493 -117.8202 1.4167 -0.0233 -179.9903 179.8589 -0.1081 -0.0028 -179.8022 178.9699 -0.8295 179.9687 0.0047 -0.0645 179.9716 -179.9555 0.0084 -0.1723 179.7916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11239 LenP2D= 35891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.96D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00280 0.00437 0.00544 0.01085 0.01294 0.01537 0.01666 0.01814 0.02027 0.02076 0.02115 0.02149 0.02160 0.02166 0.02186 0.02196 0.02222 0.02232 0.02271 0.02275 0.02347 0.02375 0.02428 0.02500 0.03372 0.04231 0.04362 0.04564 0.05389 0.05679 0.07286 0.07421 0.08981 0.09522 0.10134 0.10705 0.12581 0.12948 0.14858 0.15693 0.15941 0.15995 0.16000 0.16004 0.16017 0.16025 0.16039 0.16055 0.16108 0.16200 0.16223 0.21311 0.22079 0.22785 0.23063 0.23357 0.23419 0.23735 0.24187 0.24479 0.24945 0.24998 0.25174 0.25242 0.25811 0.29183 0.31013 0.31432 0.32737 0.33815 0.33930 0.34092 0.34184 0.34218 0.34229 0.34283 0.34401 0.34445 0.34752 0.35215 0.35302 0.35368 0.35454 0.35647 0.35779 0.35946 0.36545 0.40914 0.41015 0.41789 0.42550 0.43735 0.44819 0.45465 0.46413 0.46855 0.47120 0.47268 0.47834 0.48213 0.50656 0.51831 0.52701 0.53690 0.54653 0.55026 0.56679 RFO step: Lambda=-1.00505689D-08. 1 2 3 0.00284510 0.00000326 0.00000000 0.00000150 0.00000056 0.00000056 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 R40 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 A65 A66 A67 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 D81 D82 D83 D84 D85 D86 D87 D88 2.65476 2.68241 2.65289 2.76762 2.77741 2.60172 1.92853 2.60006 2.58066 2.55364 2.58249 2.94492 2.87565 2.08870 2.09290 2.09253 2.08164 2.71627 2.75623 2.68263 2.68955 2.67570 2.61322 2.84947 2.65695 2.07352 2.67639 2.07326 2.05349 2.09305 2.09190 2.08487 2.68106 2.06799 2.67666 2.06810 2.06683 2.07820 2.09282 2.09334 1.83898 2.05036 2.16715 2.04557 2.06005 2.07051 1.95072 1.96875 1.88980 1.87527 1.92899 1.92600 1.87156 1.96041 1.90197 1.86831 1.91186 1.92271 1.89717 2.40303 2.00658 1.87356 2.06831 2.13499 2.07987 2.10877 2.11890 2.05490 1.83736 2.24015 2.20567 2.13941 1.91393 2.22985 2.11990 2.08489 2.07834 2.12516 2.08081 2.07709 1.96094 2.00498 2.31726 1.95184 1.94698 1.93853 1.88116 1.87113 1.87025 2.09175 2.12228 2.06911 2.08220 2.08524 2.11566 2.01262 2.17808 2.09247 2.22884 2.02533 2.02902 1.83513 1.94308 1.94398 1.91437 1.91379 1.91207 3.14059 0.00068 -0.00031 3.14004 -3.11645 0.01945 3.13312 1.06129 -1.07846 -1.86445 2.29693 0.24811 1.11917 -1.00264 -3.05147 -0.08297 3.06577 -3.06537 0.08337 -3.13201 0.00266 -0.00485 3.13887 -3.13745 0.00213 0.00243 -3.14129 -1.02478 1.09136 -3.10578 1.11568 -3.05136 -0.96532 3.13189 -1.03515 1.05089 -1.36953 1.73349 2.79528 -0.38490 0.72810 -2.45207 -0.01287 3.13591 3.13552 0.00112 -3.13455 0.01171 0.00059 -3.13634 3.13599 -0.00380 -0.00080 -3.14060 3.10567 -0.04819 0.00128 3.13060 -3.10589 0.05310 -0.00173 -3.12593 -0.00018 -3.14022 3.13687 -0.00317 -1.02924 1.07904 -3.11888 2.11794 -2.05697 0.02830 -0.00049 3.13055 -3.12986 0.00118 0.00138 -3.12611 3.12561 -0.00188 3.13631 0.00010 0.00495 -3.13126 -3.13620 -0.00053 -0.00896 3.12670 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00023 -0.00020 0.00036 0.00000 -0.00052 -0.00053 0.00034 0.00035 0.00034 -0.00324 -0.00315 -0.00312 -0.00229 -0.00220 -0.00217 0.00060 0.00039 -0.00037 -0.00057 -0.00008 0.00012 -0.00003 0.00009 0.00005 0.00001 -0.00003 -0.00016 -0.00029 -0.00030 -0.00031 -0.00024 -0.00026 -0.00027 -0.00030 -0.00032 -0.00033 0.00022 0.00020 0.00019 0.00017 0.00019 0.00017 0.00015 -0.00006 0.00008 -0.00013 0.00016 0.00014 0.00023 0.00021 0.00004 0.00007 -0.00002 0.00001 0.00003 0.00007 0.00005 0.00009 0.00001 0.00005 -0.00001 0.00003 -0.00037 0.00008 -0.00035 0.00010 0.00010 0.00007 0.00005 0.00008 0.00005 0.00003 -0.00004 0.00004 -0.00008 -0.00001 -0.00004 -0.00007 -0.00009 -0.00011 -0.00003 -0.00002 -0.00010 -0.00009 0.00007 0.00006 0.00009 0.00008 2.65475 2.68241 2.65290 2.76760 2.77741 2.60170 1.92853 2.60009 2.58065 2.55363 2.58251 2.94493 2.87559 2.08871 2.09291 2.09254 2.08166 2.71626 2.75624 2.68263 2.68954 2.67571 2.61321 2.84947 2.65695 2.07352 2.67637 2.07328 2.05349 2.09304 2.09191 2.08487 2.68104 2.06799 2.67667 2.06810 2.06683 2.07820 2.09282 2.09334 1.83899 2.05036 2.16727 2.04562 2.06001 2.07050 1.95072 1.96878 1.88981 1.87522 1.92900 1.92603 1.87154 1.96034 1.90203 1.86829 1.91179 1.92285 1.89712 2.40300 2.00660 1.87356 2.06832 2.13499 2.07986 2.10881 2.11889 2.05487 1.83736 2.24012 2.20569 2.13942 1.91393 2.22983 2.11989 2.08493 2.07830 2.12519 2.08079 2.07708 1.96093 2.00498 2.31727 1.95184 1.94694 1.93854 1.88115 1.87117 1.87025 2.09178 2.12225 2.06912 2.08218 2.08524 2.11568 2.01263 2.17809 2.09246 2.22885 2.02533 2.02900 1.83513 1.94308 1.94400 1.91436 1.91378 1.91207 3.14036 0.00048 0.00006 3.14003 -3.11697 0.01892 3.13346 1.06164 -1.07812 -1.86769 2.29379 0.24499 1.11688 -1.00484 -3.05364 -0.08237 3.06616 -3.06574 0.08280 -3.13210 0.00278 -0.00488 3.13895 -3.13740 0.00215 0.00240 -3.14145 -1.02507 1.09106 -3.10610 1.11544 -3.05162 -0.96559 3.13159 -1.03547 1.05056 -1.36930 1.73369 2.79546 -0.38473 0.72829 -2.45190 -0.01272 3.13586 3.13560 0.00099 -3.13439 0.01185 0.00082 -3.13613 3.13603 -0.00373 -0.00082 -3.14058 3.10570 -0.04812 0.00133 3.13070 -3.10588 0.05315 -0.00174 -3.12590 -0.00055 -3.14014 3.13652 -0.00307 -1.02914 1.07911 -3.11883 2.11802 -2.05692 0.02832 -0.00053 3.13058 -3.12994 0.00118 0.00134 -3.12618 3.12553 -0.00198 3.13628 0.00009 0.00485 -3.13135 -3.13613 -0.00047 -0.00887 3.12678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.012774 0.002845 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.778370e-08 Optimization completed on the basis of negligible forces. -- 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 R40 1 1 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 10 10 11 11 13 13 14 14 15 16 16 16 17 17 18 18 20 21 21 21 12 15 19 21 7 9 26 9 20 12 20 7 10 22 23 24 25 9 11 12 13 14 15 16 17 27 18 28 29 30 31 32 19 33 19 34 35 36 37 38 1.4048 1.4195 1.4039 1.4646 1.4697 1.3768 1.0205 1.3759 1.3656 1.3513 1.3666 1.5584 1.5217 1.1053 1.1075 1.1073 1.1016 1.4374 1.4585 1.4196 1.4232 1.4159 1.3829 1.5079 1.406 1.0973 1.4163 1.0971 1.0867 1.1076 1.107 1.1033 1.4188 1.0943 1.4164 1.0944 1.0937 1.0997 1.1075 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 12 19 7 7 9 9 12 7 7 7 10 10 22 3 3 3 6 6 24 9 9 11 3 3 4 6 6 13 8 8 15 1 1 5 10 10 17 10 10 18 1 1 11 11 11 11 30 30 31 13 13 19 14 14 19 2 2 17 4 4 5 2 2 2 36 36 37 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 15 21 9 26 26 20 20 10 22 23 22 23 23 6 24 25 24 25 25 11 12 12 4 8 8 13 14 14 15 16 16 5 8 8 17 27 27 18 28 28 11 29 29 30 31 32 31 32 32 19 33 33 19 34 34 17 18 18 5 35 35 36 37 38 37 38 38 105.3659 117.4772 124.1687 117.2026 118.0322 118.6315 111.768 112.8013 108.2776 107.4453 110.5227 110.3514 107.2327 112.3232 108.9746 107.0464 109.5417 110.1633 108.6996 137.6834 114.9684 107.3473 118.5052 122.3258 119.1677 120.8238 121.404 117.7368 105.2728 128.3512 126.3754 122.579 109.6602 127.7607 121.4611 119.4552 119.08 121.7626 119.2216 119.0084 112.3537 114.8768 132.7695 111.8321 111.5535 111.0696 107.7824 107.2081 107.1572 119.8487 121.5974 118.5512 119.301 119.4756 121.2183 115.3148 124.7946 119.8897 127.703 116.0427 116.2542 105.1452 111.3303 111.3819 109.6854 109.6521 109.5535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 15 15 12 12 21 21 19 19 19 9 9 9 26 26 26 7 7 26 26 20 20 9 9 20 20 12 12 10 10 10 22 22 22 23 23 23 7 7 22 22 23 23 11 11 12 12 9 9 12 12 9 9 11 11 6 6 14 14 6 6 13 13 8 8 16 16 8 8 8 15 15 15 10 10 27 27 10 10 28 28 13 13 33 33 14 14 34 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 12 12 15 15 19 19 21 21 21 7 7 7 7 7 7 9 9 9 9 9 9 20 20 12 12 20 20 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 8 11 29 17 18 36 37 38 6 24 25 6 24 25 4 8 4 8 3 8 5 35 1 8 4 35 3 24 25 3 24 25 3 24 25 13 14 13 14 13 14 3 4 3 4 15 16 15 16 1 5 1 5 17 27 17 27 18 28 18 28 1 29 1 29 30 31 32 30 31 32 19 33 19 33 19 34 19 34 2 18 2 18 2 17 2 179.9423 0.0391 -0.0175 179.9108 -178.5597 1.1146 179.5144 60.8072 -61.7912 -106.8248 131.6046 14.2156 64.1234 -57.4471 -174.8362 -4.7541 175.6556 -175.6329 4.7767 -179.4511 0.1524 -0.2779 179.8438 -179.7625 0.1222 0.1393 -179.9827 -58.7156 62.5305 -177.9483 63.9239 -174.83 -55.3088 179.4441 -59.3099 60.2114 -78.468 99.3215 160.1575 -22.0529 41.7172 -140.4933 -0.7376 179.6746 179.6518 0.0641 -179.5963 0.6709 0.0338 -179.699 179.6792 -0.2176 -0.0461 -179.9429 177.9418 -2.7612 0.0734 179.3703 -177.9544 3.0422 -0.0991 -179.1024 -0.0102 -179.9215 179.7295 -0.1818 -58.9712 61.8243 -178.6989 121.349 -117.8555 1.6213 -0.0283 179.3672 -179.3279 0.0676 0.0791 -179.1129 179.0845 -0.1075 179.6975 0.006 0.2837 -179.4079 -179.691 -0.0305 -0.5135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 266.19009999999986 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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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13228 0.85935 0.95689 0.85584 1.22734 1.07318 1.16767 0.36264 0.20368 0.31470 1.13221 0.85947 0.93919 0.88011 1.23912 0.99399 1.24161 0.40749 0.13104 0.41177 1.15907 0.83119 0.81721 0.72389 1.04379 1.01858 1.06964 0.24530 0.17669 0.28783 1.15965 0.83040 0.88079 0.72266 0.95910 1.09864 0.90835 0.11612 0.26955 0.10314 1.15973 0.83032 0.88851 0.74041 1.05375 0.91933 0.97127 0.26806 -0.05529 0.22008 1.17420 0.81413 0.71900 0.70051 0.87677 0.91926 0.90628 0.11487 0.22285 0.19558 1.17424 0.81426 0.73525 0.59476 0.86996 0.82772 0.97066 0.07101 0.07592 0.20190 1.17408 0.81383 0.74595 0.42819 0.90524 0.92262 0.89331 0.08292 0.01482 0.11441 1.17434 0.81391 0.77210 0.25870 0.83803 0.90798 0.82889 0.04000 0.10199 0.08263 1.17431 0.81396 0.75493 0.34439 0.84609 0.91213 0.86552 0.02792 -0.22178 -0.08393 1.17424 0.81395 0.75048 0.33686 0.88756 0.88821 0.87110 -0.00536 -0.08846 0.04179 1.17425 0.81398 0.77521 0.25031 0.88529 0.80359 0.89972 0.19399 -0.01061 0.13631 1.17435 0.81402 0.75215 0.53570 0.83853 0.93798 0.86201 0.15043 0.20990 0.14064 1.17434 0.81392 0.75098 0.53797 0.84337 0.92480 0.87206 0.22843 0.05524 0.22443 1.17434 0.81406 0.76536 0.51283 0.85052 0.93986 0.79817 0.13748 0.17951 0.16436 1.17412 0.81428 0.72188 0.72575 0.91510 0.93976 0.91162 0.19932 0.26317 0.18180 1.17430 0.81408 0.74946 0.52586 0.86194 0.90325 0.88374 0.20225 0.03553 0.20815 1.17426 0.81406 0.74681 0.51353 0.85443 0.94115 0.86976 0.17184 0.17231 0.14193 1.17438 0.81401 0.77824 0.26249 0.82172 0.88774 0.86353 0.10756 -0.11800 0.06830 1.17441 0.81422 0.78079 0.46262 0.82971 0.89870 0.85302 0.21315 0.19466 0.19502 1.17428 0.81430 0.74874 0.67882 0.97967 0.73341 0.95488 0.20877 0.07601 0.19561 0.51840 0.26685 0.51594 0.25918 0.51321 0.23785 0.51995 0.24860 0.50323 0.17501 0.52014 0.23390 0.52460 0.26124 0.51485 0.20749 0.51409 0.26065 0.51359 0.23741 0.51245 0.24255 0.51549 0.23119 0.52069 0.22986 0.52084 0.22795 0.51630 0.23138 0.51679 0.26140 0.51674 0.25998 4.1598 2.3438 4.6504 6.6651 -145.9437 -106.3345 -122.4936 2.6621 -8.9554 4.0389 -21.0198 18.5894 2.4304 2.6621 -8.9554 4.0389 70.8826 31.7143 -1.6995 29.8102 27.0765 38.8676 -3.5260 -6.8724 1.6374 -8.5780 -7741.9959 -1915.5727 -929.6647 155.8131 -180.8533 -34.2190 -3.9089 -3.2775 4.8682 -1263.3380 -1419.5967 -474.7856 82.1523 -49.6724 -12.0856 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 0 266.19009999999986 AuxInfo=1/0/N:16,21,13,14,17,18,6,7,15,20,11,10,19,8,9,12,3,4,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:38OONN2N2CCC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;;s3s4s8;s6;s8;s1s5s8;s10;s10;s1s11;s11;s13;s14;s2s17s18;s4s5;s2;s6;s6;s7;s7;s3;s13;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.552661 0.000000 4.773531 6.423043 0.000000 4.106232 8.636403 2.365717 0.000000 2.417454 10.104655 4.239232 2.452592 0.000000 6.923906 5.776077 2.515681 3.843015 6.060796 0.000000 6.116054 6.506764 1.469741 2.860628 5.177665 1.558385 0.000000 2.308836 7.808880 2.465361 2.426291 2.488122 4.708140 3.837391 0.000000 3.625011 7.535306 1.376769 1.375891 2.863482 3.516118 2.515661 1.437389 0.000000 7.271211 4.255443 3.026543 4.908664 6.889450 1.521729 2.565593 5.095593 4.201811 0.000000 2.328146 7.345624 3.257177 3.862697 3.639664 5.460251 4.724421 1.458536 2.700712 5.455346 0.000000 1.404838 9.149253 3.700344 2.708537 1.351328 5.791497 4.921889 1.419587 2.409145 6.347519 2.318892 0.000000 8.333869 3.685734 3.917636 5.988699 8.044679 2.561409 3.317567 6.120672 5.237847 1.423250 6.346053 7.449561 0.000000 6.852360 3.764840 3.429284 5.233601 6.823474 2.562406 3.505154 4.910439 4.360775 1.415919 5.013147 6.128803 2.430281 0.000000 1.419469 8.510273 4.514837 4.586508 3.546872 6.705024 5.965780 2.258806 3.691180 6.763581 1.382855 2.246169 7.705875 6.226262 0.000000 3.784234 6.112656 3.414519 4.806084 5.072592 5.367585 4.787011 2.670249 3.463688 4.968992 1.507872 3.791672 5.619372 4.445100 2.580558 0.000000 8.939288 2.384732 4.897034 7.107382 8.978201 3.860475 4.573356 6.850487 6.190933 2.468052 6.792529 8.226768 1.405998 2.816568 8.123631 5.803253 0.000000 7.569435 2.499285 4.521684 6.487673 7.900375 3.871867 4.722694 5.791695 5.470959 2.474253 5.560516 7.048851 2.824397 1.416286 6.727082 4.667519 2.453972 0.000000 8.593142 1.403851 5.153502 7.326600 8.916329 4.376234 5.158173 6.707319 6.293542 2.854996 6.438922 8.049846 2.444447 2.444515 7.676152 5.363384 1.418753 1.416426 0.000000 3.585093 9.778116 3.608657 1.365626 1.366595 5.130888 4.225916 2.731387 2.357690 6.173176 4.146527 2.250195 7.309462 6.340395 4.460628 5.385157 8.386465 7.558088 8.499217 0.000000 9.601870 1.464559 7.117682 9.212532 10.403078 6.654541 7.408038 8.121307 8.063215 5.159821 7.486562 9.375065 4.895005 4.306230 8.496259 6.248073 3.725700 2.891164 2.452144 10.235240 0.000000 6.579712 6.278763 2.786271 3.561930 5.607054 1.105292 2.175004 4.527644 3.407731 2.171784 5.374786 5.441177 3.450663 2.686965 6.495695 5.491936 4.626020 4.093643 4.884388 4.700423 6.968810 0.000000 7.916301 6.243767 3.440015 4.516816 6.854260 1.107517 2.165645 5.698875 4.414767 2.171290 6.520825 6.720829 2.761666 3.386671 7.761722 6.426363 4.133574 4.588801 4.883210 5.793254 7.241887 1.781452 0.000000 6.786603 6.393887 2.108230 3.700785 5.971589 2.192976 1.107319 4.501764 3.279312 2.837110 5.233751 5.652805 3.091883 3.965487 6.524415 5.087791 4.308626 4.987936 5.125342 5.047425 7.445541 3.090232 2.488184 0.000000 6.158482 7.580002 2.079128 2.360240 4.807773 2.196688 1.101556 4.015674 2.581603 3.510878 5.150222 4.841737 4.297400 4.420958 6.256863 5.487380 5.610080 5.716576 6.215808 3.663976 8.463005 2.481008 2.500694 1.794913 0.000000 4.873136 5.616048 1.020533 3.280337 4.828865 2.855109 2.138450 2.645135 2.063401 2.820233 2.950351 4.036000 3.572301 2.998934 4.315004 2.682291 4.310304 3.852461 4.430941 4.416258 6.268512 3.233852 3.844168 2.484062 2.990144 0.000000 8.872425 4.547637 4.218327 6.158794 8.375984 2.765493 3.319641 6.593307 5.561546 2.183004 6.955904 7.891728 1.097260 3.428097 8.329599 6.310484 2.163435 3.921573 3.433946 7.517680 5.853676 3.794153 2.599172 2.828633 4.167900 4.045369 0.000000 6.211774 4.662295 3.377001 4.776445 6.145097 2.766225 3.648596 4.434195 3.989763 2.173764 4.624406 5.503452 3.427580 1.097123 5.711025 4.330785 3.913593 2.171768 3.434240 5.737113 4.959499 2.452960 3.688580 4.361252 4.393175 3.107579 4.339521 0.000000 2.119778 8.894032 5.507932 5.671520 4.476452 7.661599 6.971070 3.337007 4.762163 7.590940 2.265815 3.245771 8.477684 6.941643 1.086658 3.043643 8.759233 7.271292 8.197834 5.490055 8.738139 7.461072 8.735900 7.484828 7.314369 5.198554 9.152835 6.444515 0.000000 4.408356 5.202526 3.216588 4.860853 5.439529 4.720034 4.444182 3.021972 3.518170 4.135179 2.177759 4.245289 4.840041 3.435752 3.315868 1.107596 4.963708 3.596877 4.401604 5.588116 5.317367 4.816839 5.792030 4.813200 5.256002 2.379231 5.648975 3.344669 3.816822 0.000000 4.391867 6.063663 3.265070 4.891717 5.442661 5.304172 4.534816 3.034143 3.552257 4.912987 2.173825 4.244084 5.341311 4.664137 3.293844 1.106985 5.538861 4.886719 5.324071 5.604870 6.408674 5.634123 6.282852 4.604481 5.272454 2.485024 5.896981 4.766142 3.784025 1.789158 0.000000 4.110154 6.362282 4.516889 5.823951 5.794844 6.391971 5.876768 3.551895 4.511674 5.863581 2.164948 4.457210 6.435147 5.195746 2.726092 1.103266 6.426673 5.174195 5.826816 6.280522 6.295132 6.496794 7.453982 6.140376 6.590600 3.755450 7.179275 5.083766 2.770750 1.779604 1.778529 0.000000 9.855539 2.560631 5.758618 7.999878 9.916221 4.747881 5.359560 7.759960 7.090962 3.466416 7.659864 9.155825 2.187857 3.910687 8.996849 6.589238 1.094333 3.435514 2.166686 9.303637 4.021739 5.594239 4.867345 4.913437 6.372394 5.166966 2.512817 5.007620 9.599717 5.824505 6.205833 7.152543 0.000000 7.534881 2.793190 5.161667 6.973193 8.100990 4.736344 5.556996 6.019284 5.923081 3.455627 5.617795 7.183098 3.918565 2.174604 6.635584 4.724176 3.454098 1.094393 2.193358 7.914740 2.591297 4.771385 5.515349 5.920958 6.507003 4.462349 5.015734 2.486832 7.056125 3.630865 5.141666 5.045844 4.347939 0.000000 4.491161 10.647686 4.455662 2.091093 2.094315 5.651555 4.805639 3.824872 3.327617 6.848747 5.237446 3.244818 7.980923 7.115199 5.486329 6.474171 9.141441 8.398768 9.330526 1.093719 11.146320 5.168923 6.155797 5.613020 4.041695 5.344141 8.097752 6.500109 6.486115 6.648160 6.665544 7.374200 10.045882 8.788028 0.000000 10.539306 2.048405 8.102427 10.246836 11.426863 7.651150 8.376386 9.103437 9.073830 6.139178 8.397739 10.365710 5.717378 5.372126 9.378148 7.089454 4.432713 3.963535 3.328729 11.278476 1.099738 8.018156 8.186628 8.331234 9.447006 7.225393 6.595681 6.055791 9.550817 6.228070 7.188462 7.039271 4.487819 3.685045 12.201386 0.000000 9.778342 2.133396 7.349440 9.299428 10.478232 6.645570 7.578939 8.329372 8.234650 5.202490 7.788512 9.519365 5.114432 4.227909 8.760621 6.688264 4.085747 2.877863 2.772712 10.287642 1.107472 6.817716 7.202175 7.742200 8.581688 6.586686 6.110252 4.747886 9.031879 5.675875 6.977164 6.785719 4.507348 2.389754 11.152523 1.804564 0.000000 8.775058 2.134246 6.736426 8.785245 9.769516 6.653297 7.239648 7.453373 7.566833 5.221054 6.679698 8.668295 5.137242 4.236407 7.608773 5.408789 4.105491 2.877801 2.780599 9.726652 1.107748 6.916280 7.379003 7.329861 8.288799 5.830974 6.140093 4.757646 7.771879 4.534625 5.646230 5.336931 4.532766 2.381250 10.688454 1.804420 1.809637 0.000000 0.5497899 0.1564426 0.1286945 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= 234 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11110 LenP2D= 35380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.40D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 238 238 238 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -933.040102988102 -933.128202769489 -0.088099781387 -933.309217829543 -0.181015060054 -933.320346461348 -0.011128631806 -933.343577714757 -0.023231253409 -933.346349625959 -0.002771911201 -933.346595817628 -0.000246191670 -933.346618860066 -0.000023042438 -933.346623933659 -0.000005073593 -933.346623025996 0.000000907663 -933.346624488326 -0.000001462329 -933.346624536722 -0.000000048397 -933.346624574520 -0.000000037798 -933.346624577334 -0.000000002814 -933.346624577742 -0.000000000408 -933.346624577768 -0.000000000026 -933.346624577793 -0.000000000025 -933.346624578 17 9.304137025950e+02 -5.361643139330e+03 1.904386188699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 2818572288 MDV= 2371650644 LenX= 2371650644 LenY= 2371590667 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63660803e+00 9.22116340e-01 1.82959504e+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 8 8 7 7 7 6 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 1 1 1 1 -0.037699096 0.006560021 -0.027640758 0.023239604 -0.001807932 -0.026936383 -0.032490006 0.014324420 -0.020238295 0.008415543 -0.012622982 0.000106568 -0.009760559 0.007044431 -0.003837401 0.006039965 -0.001184226 0.004530805 0.007085339 -0.015907846 -0.000742544 -0.001150400 0.009440162 0.004334768 0.038615319 -0.019121517 0.022374302 -0.021158711 -0.023517060 0.021554623 0.002921278 0.018823141 0.012809026 -0.008850303 -0.017108340 -0.016150746 0.010362525 0.002516560 -0.012341837 0.005067243 0.008831297 -0.002474268 0.014521403 0.016531076 0.020805200 0.005268279 0.006686308 0.006919997 0.008556459 -0.010577721 -0.014024511 -0.013698304 0.007063878 0.017084739 -0.008728705 0.004334782 0.010660790 -0.005622376 -0.012525983 -0.012447171 0.009250791 0.016787187 -0.005644299 -0.002542553 0.001537172 0.007247414 -0.000781747 -0.006064328 -0.000868422 -0.003581945 -0.000132829 -0.004911801 -0.003668874 -0.009607287 0.001927523 0.001774462 0.004943431 0.002796147 -0.000368963 -0.006130018 -0.000809736 -0.003058438 0.000814418 0.006795293 0.000865285 0.003746623 0.002762599 0.001818218 -0.004346859 0.007678472 0.008969560 -0.000154399 -0.001256862 0.000145010 0.004158952 0.002886177 0.004527975 0.001572178 -0.004536884 0.003626909 0.006490260 -0.001961232 -0.002034312 -0.005032654 -0.004350996 0.004035560 -0.000873379 -0.004971058 -0.001935152 0.001494488 0.009056728 -0.007976278 0.003014576 0.003814037 0.038615319 0.011562694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -933.373366574772 -933.374285940456 -0.000919365683 -933.374282163262 0.000003777193 -933.374290476521 -0.000008313259 -933.374481493577 -0.000191017056 -933.374481968350 -0.000000474773 -933.374481924361 0.000000043990 -933.374482212022 -0.000000287661 -933.374482251317 -0.000000039295 -933.374482252598 -0.000000001281 -933.374482252719 -0.000000000121 -933.374482252717 0.000000000002 -933.374482253 12 9.289244863597e+02 -5.299781303035e+03 1.874449624679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 2818572288 MDV= 2371650644 LenX= 2371650644 LenY= 2371590667 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -18.828991 -18.800670 -14.032126 -13.998947 -13.995662 -9.995869 -9.990232 -9.973363 -9.960136 -9.960090 -9.959104 -9.937700 -9.934009 -9.926461 -9.919142 -9.917340 -9.916840 -9.916488 -9.915671 -9.912676 -9.909130 -1.021867 -0.976151 -0.911519 -0.869515 -0.802118 -0.786720 -0.761625 -0.722899 -0.700442 -0.689547 -0.673142 -0.650081 -0.639972 -0.607434 -0.591230 -0.563447 -0.562819 -0.541709 -0.527612 -0.492410 -0.487381 -0.479089 -0.456708 -0.447652 -0.431681 -0.425508 -0.420997 -0.419258 -0.407601 -0.406780 -0.394058 -0.387220 -0.384529 -0.382621 -0.380903 -0.372944 -0.365657 -0.357372 -0.353463 -0.340464 -0.337365 -0.324085 -0.313775 -0.310595 -0.302271 -0.287342 -0.279892 -0.250966 -0.240336 -0.239093 -0.234373 -0.205461 -0.199711 -0.187973 -0.061148 -0.049793 -0.041078 -0.035879 -0.003595 0.034890 0.036417 0.072736 0.078874 0.084235 0.086359 0.092154 0.095633 0.104118 0.109719 0.110876 0.119945 0.128567 0.130945 0.135650 0.140528 0.144709 0.146342 0.152250 0.155699 0.160126 0.164298 0.166266 0.175124 0.177182 0.186170 0.192465 0.199390 0.205065 0.218482 0.219507 0.224081 0.229084 0.232719 0.244970 0.249916 0.260037 0.266968 0.272457 0.277862 0.284941 0.289726 0.291398 0.298289 0.300871 0.306420 0.308757 0.315414 0.317022 0.322906 0.337888 0.341852 0.342827 0.351622 0.358125 0.361945 0.372333 0.376550 0.380280 0.386482 0.391472 0.392698 0.396464 0.409716 0.411994 0.418556 0.426358 0.431634 0.437904 0.439760 0.446448 0.453547 0.462112 0.475606 0.485342 0.501612 0.510715 0.519311 0.527780 0.540061 0.556474 0.575679 0.582155 0.588614 0.614978 0.623834 0.636470 0.642450 0.648620 0.663228 0.676371 0.703240 0.710362 0.724082 0.739125 0.742132 0.753285 0.768854 0.778394 0.785567 0.795630 0.827981 0.834036 0.850972 0.856840 0.892169 0.902609 0.912906 0.921751 0.932833 0.951467 0.969447 0.975368 0.988371 1.029159 1.032978 1.042134 1.057916 1.062285 1.066794 1.071456 1.079965 1.099837 1.103835 1.106292 1.119157 1.152025 1.155214 1.163577 1.186831 1.191551 1.238311 1.282886 1.289053 1.319415 1.332200 1.371818 1.425766 1.461813 1.477937 1.542413 1.738178 1.779085 22.286501 22.328884 22.479075 22.503613 22.506110 22.511602 22.565653 22.567142 22.570899 22.601633 22.629626 22.657562 22.674230 22.700686 22.744668 22.773595 31.487196 31.535960 31.564990 41.504344 41.550974 29.115724 29.116504 22.045449 22.045789 22.045824 15.955850 15.953735 15.957230 15.956374 15.955656 15.958345 15.958564 15.955098 15.951335 15.955755 15.954869 15.954793 15.956175 15.955052 15.954534 15.956666 2.460950 2.539041 1.842637 1.919801 2.063737 1.567810 1.742441 1.582409 1.722908 1.591188 1.637198 1.602499 1.668362 1.738948 1.629474 1.672424 1.482457 1.516678 1.490381 1.453835 1.464728 1.612996 1.686313 1.306301 1.414432 1.330397 1.162137 1.276753 1.236171 1.326239 1.302051 1.277972 1.095047 1.252284 1.411397 1.547008 1.391279 1.413298 1.379525 1.175640 1.323969 2.153156 1.477064 1.419072 1.348066 2.004202 1.545874 1.698747 1.900621 1.275578 1.417888 1.887271 1.708772 1.655500 1.733722 1.387599 1.929848 1.642050 1.780486 1.722640 1.418587 2.023345 1.344916 1.281746 1.525118 1.612951 1.675497 1.400371 1.278854 1.233244 1.127765 1.544607 1.202956 1.517840 1.299578 1.601086 1.500793 1.498684 1.504144 1.192256 1.259078 1.437074 1.448064 1.769570 1.586589 1.505914 1.419880 1.092487 1.612472 1.401271 1.256439 1.303388 1.895083 1.435891 1.412944 1.578925 1.082320 1.563557 1.355440 1.744723 1.755355 1.655300 1.692315 1.428737 1.762295 1.637549 1.491311 1.671942 1.593108 1.768300 1.844893 1.742655 1.652453 1.868486 2.201269 1.521470 2.046638 1.966204 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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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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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 1.13242 0.85922 0.96240 0.88699 1.18975 1.00357 1.21842 0.34534 0.17104 0.42733 1.13233 0.85936 0.94553 0.90162 1.19131 1.02781 1.20949 0.39265 0.20885 0.39701 1.15909 0.83119 0.81778 0.72899 0.98382 0.97911 1.15990 0.14331 0.15117 0.42327 1.15969 0.83040 0.87995 0.73397 0.96040 1.08795 0.89999 0.03984 0.23321 0.26439 1.15976 0.83031 0.88862 0.75009 1.10329 0.90928 0.91822 0.27198 -0.10874 0.28955 1.17426 0.81417 0.72249 0.68742 0.87497 0.89755 0.90333 0.12296 0.16270 0.19117 1.17431 0.81425 0.73244 0.64118 0.89504 0.82101 0.91763 0.11223 0.12824 0.16045 1.17419 0.81393 0.74137 0.47651 0.89545 0.90345 0.86502 0.03516 -0.05397 0.21684 1.17439 0.81394 0.77184 0.29157 0.85173 0.90872 0.79110 0.00130 0.07878 0.15012 1.17438 0.81404 0.75166 0.40213 0.85609 0.87647 0.85372 -0.02918 -0.10084 -0.07033 1.17432 0.81401 0.74911 0.37733 0.89647 0.88138 0.82771 -0.08173 -0.14042 0.17512 1.17435 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0.24158 0.51584 0.23763 0.51284 0.23975 0.51147 0.26536 0.51192 0.27012 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 O O N N N C 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 H H H H -0.196493 -0.265965 -0.377643 -0.089796 -0.012342 -0.551029 -0.396777 -0.067943 0.166496 0.471852 0.326698 0.075888 -0.372746 -0.431140 -0.317800 -0.821843 -0.352662 -0.363479 0.317395 -0.383503 -0.537310 0.228060 0.215644 0.220632 0.274027 0.340092 0.236815 0.243532 0.274775 0.240165 0.237620 0.239209 0.251432 0.243073 0.246528 0.247405 0.223169 0.217964 0.00000 2.17782103e+00 1.13571813e+00 -3.81146865e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5355 2.8867 -0.9688 6.3177 -153.3819 -106.4886 -123.9413 1.4416 10.5146 5.2172 -25.4446 21.4486 3.9960 1.4416 10.5146 5.2172 154.7004 53.3099 -117.1646 25.5315 45.6915 -66.7340 20.7490 2.5303 -30.9973 30.7802 -8962.3130 -2134.8525 -545.9826 -106.2828 518.6001 -269.6038 19.5523 233.5476 3.1157 -1436.6160 -1468.2831 -482.2642 103.6643 89.4718 -90.4322 0 -933.3744823 8.922E-9 1.019E-5 -18.9174383,15.9465451,2.9708932,1.0717996,7.8173607,3.8788297 C01 [X(C16H17N3O2)] 2.177821 1.1357181 -0.3811469 @ -0.000003578 -0.000005916 -0.000020348 0.000014147 0.000003962 -0.000000902 0.000005833 -0.000005680 -0.000006272 0.000000042 -0.000010404 0.000021614 -0.000000028 0.000013770 0.000010039 0.000031545 0.000025907 0.000008644 -0.000011589 -0.000011608 0.000008068 0.000005913 -0.000010958 0.000011927 0.000002405 0.000023583 -0.000006664 -0.000011341 -0.000025236 -0.000000630 -0.000008928 0.000007934 -0.000015618 -0.000011541 0.000007658 0.000008398 -0.000010059 -0.000005661 0.000009048 0.000018694 0.000016739 -0.000008942 0.000013249 0.000005947 0.000027793 0.000008499 -0.000000030 -0.000006356 -0.000000121 0.000006325 0.000003762 -0.000009702 -0.000005517 0.000005695 -0.000004771 -0.000009794 -0.000016114 0.000006023 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AuxInfo=1/0/N:16,21,13,14,17,18,6,7,15,20,11,10,19,8,9,12,3,4,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:38OONN2N2CCC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;;s3s4s8;s6;s8;s1s5s8;s10;s10;s1s11;s11;s13;s14;s2s17s18;s4s5;s2;s6;s6;s7;s7;s3;s13;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000164420 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:16,21,13,14,17,18,6,7,15,20,11,10,19,8,9,12,3,4,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:38OONN2N2CCC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;;s3s4s8;s6;s8;s1s5s8;s10;s10;s1s11;s11;s13;s14;s2s17s18;s4s5;s2;s6;s6;s7;s7;s3;s13;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5388.inp" -scrdir="/scratch/" chk=000164420-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000164420 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 16 16 14 14 14 12 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 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 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 (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| 0.000197 0.000050 0.088539 0.027817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.311049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1563.0326972712 244 572 244 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 38 38 38 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 0 266.19009999999986 AuxInfo=1/0/N:16,21,13,14,17,18,6,7,15,20,11,10,19,8,9,12,3,4,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:38OONN2N2CCC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;;s3s4s8;s6;s8;s1s5s8;s10;s10;s1s11;s11;s13;s14;s2s17s18;s4s5;s2;s6;s6;s7;s7;s3;s13;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.552662 0.000000 4.773531 6.423043 0.000000 4.106233 8.636403 2.365718 0.000000 2.417455 10.104656 4.239232 2.452592 0.000000 6.923907 5.776077 2.515681 3.843016 6.060796 0.000000 6.116054 6.506764 1.469741 2.860627 5.177665 1.558386 0.000000 2.308837 7.808880 2.465361 2.426292 2.488122 4.708141 3.837391 0.000000 3.625011 7.535307 1.376769 1.375891 2.863481 3.516118 2.515660 1.437390 0.000000 7.271212 4.255443 3.026543 4.908665 6.889450 1.521730 2.565594 5.095594 4.201812 0.000000 2.328146 7.345625 3.257177 3.862697 3.639664 5.460252 4.724422 1.458535 2.700713 5.455347 0.000000 1.404838 9.149254 3.700344 2.708538 1.351328 5.791498 4.921889 1.419588 2.409145 6.347520 2.318892 0.000000 8.333870 3.685734 3.917636 5.988700 8.044679 2.561409 3.317568 6.120672 5.237847 1.423250 6.346054 7.449561 0.000000 6.852360 3.764840 3.429283 5.233601 6.823475 2.562407 3.505155 4.910439 4.360775 1.415919 5.013148 6.128804 2.430282 0.000000 1.419469 8.510273 4.514837 4.586507 3.546871 6.705024 5.965780 2.258805 3.691180 6.763582 1.382854 2.246168 7.705876 6.226262 0.000000 3.784234 6.112656 3.414518 4.806084 5.072592 5.367586 4.787011 2.670248 3.463689 4.968993 1.507872 3.791672 5.619373 4.445100 2.580558 0.000000 8.939289 2.384732 4.897034 7.107383 8.978202 3.860475 4.573356 6.850487 6.190934 2.468052 6.792530 8.226769 1.405998 2.816568 8.123632 5.803254 0.000000 7.569435 2.499285 4.521684 6.487673 7.900375 3.871867 4.722694 5.791695 5.470959 2.474252 5.560517 7.048852 2.824397 1.416285 6.727082 4.667520 2.453972 0.000000 8.593142 1.403852 5.153501 7.326600 8.916329 4.376233 5.158173 6.707318 6.293542 2.854995 6.438922 8.049846 2.444447 2.444514 7.676152 5.363384 1.418754 1.416425 0.000000 3.585094 9.778116 3.608657 1.365626 1.366596 5.130888 4.225916 2.731388 2.357689 6.173177 4.146528 2.250196 7.309462 6.340395 4.460628 5.385156 8.386465 7.558088 8.499217 0.000000 9.601870 1.464558 7.117681 9.212531 10.403078 6.654540 7.408037 8.121306 8.063214 5.159820 7.486562 9.375064 4.895004 4.306229 8.496259 6.248072 3.725700 2.891164 2.452144 10.235239 0.000000 6.579712 6.278764 2.786270 3.561930 5.607054 1.105292 2.175004 4.527644 3.407730 2.171785 5.374786 5.441177 3.450663 2.686966 6.495694 5.491935 4.626020 4.093643 4.884388 4.700422 6.968810 0.000000 7.916302 6.243767 3.440015 4.516816 6.854260 1.107517 2.165644 5.698875 4.414767 2.171290 6.520825 6.720829 2.761666 3.386672 7.761722 6.426363 4.133574 4.588801 4.883210 5.793254 7.241887 1.781452 0.000000 6.786604 6.393887 2.108231 3.700785 5.971589 2.192976 1.107319 4.501764 3.279313 2.837110 5.233752 5.652806 3.091883 3.965487 6.524415 5.087792 4.308626 4.987936 5.125342 5.047425 7.445541 3.090232 2.488184 0.000000 6.158481 7.580002 2.079127 2.360240 4.807772 2.196688 1.101555 4.015674 2.581603 3.510878 5.150222 4.841737 4.297400 4.420959 6.256862 5.487380 5.610080 5.716575 6.215808 3.663975 8.463004 2.481007 2.500694 1.794913 0.000000 4.873136 5.616048 1.020533 3.280338 4.828865 2.855109 2.138450 2.645135 2.063401 2.820233 2.950351 4.036000 3.572302 2.998934 4.315004 2.682291 4.310305 3.852461 4.430941 4.416258 6.268511 3.233851 3.844167 2.484063 2.990143 0.000000 8.872426 4.547637 4.218328 6.158795 8.375985 2.765494 3.319642 6.593307 5.561547 2.183004 6.955905 7.891728 1.097260 3.428098 8.329600 6.310484 2.163435 3.921572 3.433946 7.517680 5.853675 3.794153 2.599172 2.828633 4.167901 4.045370 0.000000 6.211774 4.662295 3.377001 4.776445 6.145097 2.766225 3.648595 4.434194 3.989763 2.173764 4.624406 5.503452 3.427581 1.097124 5.711025 4.330785 3.913594 2.171768 3.434240 5.737112 4.959498 2.452960 3.688580 4.361252 4.393174 3.107579 4.339521 0.000000 2.119778 8.894032 5.507931 5.671519 4.476452 7.661598 6.971069 3.337007 4.762163 7.590940 2.265814 3.245771 8.477684 6.941642 1.086658 3.043642 8.759234 7.271292 8.197833 5.490055 8.738139 7.461071 8.735900 7.484828 7.314368 5.198554 9.152835 6.444515 0.000000 4.408356 5.202526 3.216588 4.860854 5.439529 4.720035 4.444182 3.021971 3.518171 4.135180 2.177759 4.245289 4.840042 3.435752 3.315868 1.107596 4.963709 3.596877 4.401604 5.588116 5.317366 4.816839 5.792030 4.813201 5.256002 2.379232 5.648975 3.344669 3.816821 0.000000 4.391867 6.063664 3.265070 4.891717 5.442660 5.304173 4.534816 3.034142 3.552257 4.912988 2.173825 4.244084 5.341311 4.664137 3.293843 1.106985 5.538862 4.886719 5.324071 5.604870 6.408674 5.634122 6.282852 4.604481 5.272454 2.485025 5.896982 4.766143 3.784024 1.789159 0.000000 4.110154 6.362282 4.516888 5.823951 5.794844 6.391971 5.876768 3.551895 4.511674 5.863581 2.164947 4.457210 6.435148 5.195745 2.726092 1.103266 6.426673 5.174195 5.826816 6.280522 6.295131 6.496793 7.453982 6.140376 6.590599 3.755450 7.179275 5.083766 2.770750 1.779603 1.778529 0.000000 9.855539 2.560630 5.758617 7.999878 9.916220 4.747881 5.359560 7.759959 7.090962 3.466415 7.659864 9.155824 2.187856 3.910687 8.996848 6.589238 1.094332 3.435513 2.166685 9.303636 4.021737 5.594239 4.867344 4.913437 6.372394 5.166966 2.512817 5.007620 9.599716 5.824505 6.205833 7.152542 0.000000 7.534881 2.793190 5.161667 6.973193 8.100990 4.736343 5.556995 6.019283 5.923082 3.455627 5.617796 7.183098 3.918565 2.174603 6.635584 4.724176 3.454098 1.094393 2.193357 7.914740 2.591296 4.771385 5.515349 5.920958 6.507003 4.462348 5.015733 2.486832 7.056125 3.630865 5.141666 5.045843 4.347937 0.000000 4.491160 10.647687 4.455662 2.091093 2.094314 5.651555 4.805639 3.824872 3.327616 6.848748 5.237446 3.244818 7.980924 7.115200 5.486328 6.474170 9.141442 8.398768 9.330526 1.093719 11.146320 5.168922 6.155798 5.613020 4.041695 5.344140 8.097753 6.500109 6.486114 6.648160 6.665544 7.374199 10.045881 8.788028 0.000000 10.539306 2.048405 8.102426 10.246836 11.426863 7.651150 8.376387 9.103437 9.073831 6.139178 8.397740 10.365710 5.717378 5.372125 9.378149 7.089454 4.432713 3.963535 3.328730 11.278476 1.099739 8.018156 8.186628 8.331234 9.447006 7.225393 6.595680 6.055792 9.550817 6.228070 7.188462 7.039271 4.487819 3.685045 12.201386 0.000000 9.778342 2.133396 7.349439 9.299428 10.478232 6.645570 7.578939 8.329372 8.234650 5.202490 7.788512 9.519365 5.114433 4.227909 8.760621 6.688264 4.085748 2.877863 2.772713 10.287642 1.107472 6.817716 7.202175 7.742200 8.581688 6.586685 6.110252 4.747886 9.031879 5.675875 6.977164 6.785718 4.507348 2.389754 11.152523 1.804564 0.000000 8.775058 2.134246 6.736426 8.785245 9.769517 6.653297 7.239649 7.453373 7.566834 5.221054 6.679698 8.668295 5.137243 4.236407 7.608773 5.408790 4.105491 2.877801 2.780600 9.726652 1.107747 6.916280 7.379003 7.329861 8.288799 5.830974 6.140093 4.757646 7.771879 4.534625 5.646231 5.336931 4.532766 2.381250 10.688455 1.804420 1.809637 0.000000 C16H17N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:16,21,13,14,17,18,6,7,15,20,11,10,19,8,9,12,3,4,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:38OONN2N2CCC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;;s3s4s8;s6;s8;s1s5s8;s10;s10;s1s11;s11;s13;s14;s2s17s18;s4s5;s2;s6;s6;s7;s7;s3;s13;s14;s15;s16;s16;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5497899 0.1564426 0.1286944 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= 12880 NPrTT= 66195 LenC2= 11110 LenP2D= 35380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.40D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 238 238 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -933.098509879418 -933.173449021466 -0.074939142048 -933.340132772421 -0.166683750955 -933.352474182380 -0.012341409959 -933.371437207932 -0.018963025552 -933.374048449791 -0.002611241859 -933.374277317143 -0.000228867351 -933.374301229393 -0.000023912250 -933.374303745523 -0.000002516131 -933.374506838029 -0.000203092505 -933.374507566144 -0.000000728116 -933.374507318105 0.000000248039 -933.374507881455 -0.000000563350 -933.374507888443 -0.000000006988 -933.374507889283 -0.000000000840 -933.374507889378 -0.000000000095 -933.374507889423 -0.000000000045 -933.374507889400 0.000000000023 -933.374507889 18 9.289244190698e+02 -5.299781300082e+03 1.874449675851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274989. IVT= 201054 IEndB= 201054 NGot= 2818572288 MDV= 2371650240 LenX= 2371650240 LenY= 2371590263 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085231. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 4.99D+02 1.27D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.97D+02 2.21D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.14D+00 1.62D-01. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 8.51D-04 2.05D-03. 81 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.20D-07 3.61D-05. 11 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.46D-11 3.13D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.40D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 550 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.056 16.798 227.262 -31.480 7.532 124.113 448.437 13.810 458.253 -100.337 30.650 233.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2568.100S Mon Sep 4 17:10:15 2017 -18.82899 -18.80068 -14.03212 -13.99895 -13.99565 -9.99587 -9.99024 -9.97336 -9.96013 -9.96008 -9.95911 -9.93769 -9.93400 -9.92646 -9.91915 -9.91734 -9.91685 -9.91649 -9.91568 -9.91269 -9.90913 -1.02186 -0.97616 -0.91151 -0.86951 -0.80211 -0.78674 -0.76162 -0.72290 -0.70044 -0.68955 -0.67314 -0.65008 -0.63997 -0.60743 -0.59123 -0.56345 -0.56282 -0.54171 -0.52762 -0.49241 -0.48739 -0.47909 -0.45670 -0.44765 -0.43168 -0.42551 -0.42101 -0.41926 -0.40760 -0.40678 -0.39405 -0.38722 -0.38453 -0.38262 -0.38090 -0.37294 -0.36566 -0.35737 -0.35346 -0.34046 -0.33737 -0.32408 -0.31378 -0.31059 -0.30227 -0.28735 -0.27990 -0.25096 -0.24033 -0.23909 -0.23437 -0.20546 -0.19971 -0.18797 -0.06114 -0.04979 -0.04107 -0.03589 -0.00359 0.03488 0.03641 0.07274 0.07887 0.08423 0.08634 0.09215 0.09563 0.10412 0.10973 0.11088 0.11994 0.12857 0.13095 0.13565 0.14053 0.14470 0.14635 0.15225 0.15569 0.16012 0.16429 0.16626 0.17511 0.17718 0.18616 0.19244 0.19938 0.20505 0.21847 0.21949 0.22407 0.22906 0.23270 0.24495 0.24990 0.26002 0.26696 0.27246 0.27786 0.28493 0.28972 0.29141 0.29829 0.30089 0.30643 0.30876 0.31541 0.31706 0.32292 0.33786 0.34184 0.34284 0.35164 0.35811 0.36190 0.37234 0.37653 0.38029 0.38649 0.39149 0.39269 0.39646 0.40971 0.41200 0.41857 0.42635 0.43160 0.43787 0.43979 0.44647 0.45358 0.46208 0.47562 0.48535 0.50161 0.51072 0.51931 0.52777 0.54006 0.55647 0.57567 0.58217 0.58863 0.61500 0.62383 0.63648 0.64244 0.64862 0.66321 0.67637 0.70323 0.71039 0.72410 0.73913 0.74211 0.75327 0.76883 0.77841 0.78558 0.79566 0.82797 0.83404 0.85099 0.85685 0.89217 0.90261 0.91292 0.92175 0.93281 0.95148 0.96946 0.97538 0.98837 1.02916 1.03298 1.04212 1.05788 1.06224 1.06680 1.07145 1.07995 1.09983 1.10382 1.10621 1.11913 1.15203 1.15523 1.16359 1.18684 1.19155 1.23832 1.28287 1.28903 1.31942 1.33220 1.37182 1.42575 1.46177 1.47793 1.54239 1.73820 1.77907 22.28649 22.32888 22.47907 22.50361 22.50611 22.51160 22.56565 22.56714 22.57090 22.60163 22.62963 22.65756 22.67423 22.70067 22.74467 22.77359 31.48720 31.53596 31.56500 41.50435 41.55097 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 O O N N N C 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 H H H H -0.196512 -0.265950 -0.377613 -0.089699 -0.012228 -0.550756 -0.396762 -0.067846 0.166510 0.471647 0.326609 0.075803 -0.372814 -0.431070 -0.317853 -0.821870 -0.352740 -0.363469 0.317490 -0.383570 -0.537195 0.228025 0.215616 0.220584 0.274000 0.340068 0.236781 0.243556 0.274776 0.240163 0.237634 0.239206 0.251455 0.243034 0.246546 0.247393 0.223128 0.217925 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 N N N C C C C C C C C C C C C C C C C -0.196512 -0.265950 -0.037545 -0.089699 -0.012228 -0.107115 0.097822 -0.067846 0.166510 0.471647 0.326609 0.075803 -0.136033 -0.187514 -0.043076 -0.104867 -0.101285 -0.120435 0.317490 -0.137024 0.151250 0.00000 2.31679705e+00 8.55771979e-01 -2.83059357e-01 2.50056042e+02 1.67983555e+01 2.27261821e+02 -3.14802403e+01 7.53183466e+00 1.24113447e+02 -0.0002 0.0004 0.0006 2.0679 4.1528 10.4779 15.4924 21.0491 27.4178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7696 21.0079 26.9000 58.6260 69.7030 91.6229 106.9562 156.6639 176.7845 194.7166 217.1256 221.5524 228.4696 243.3456 269.8469 312.2768 332.1166 345.3093 390.8286 397.4984 415.2016 461.5670 498.0958 506.1882 517.7499 530.8056 544.6150 563.2742 576.0127 608.3788 634.1395 656.5649 673.9631 700.1256 716.9452 732.6233 760.6969 785.5916 796.9505 805.2622 818.4403 834.6649 865.4056 925.2918 937.7850 957.5300 965.1447 977.7912 987.4509 995.0578 1004.3165 1020.3450 1037.5176 1044.2770 1050.6185 1111.4032 1112.2786 1115.6563 1155.6924 1173.2884 1179.6763 1193.9000 1212.0463 1225.6482 1229.3325 1248.7912 1293.6350 1303.0923 1313.1594 1322.1833 1347.8612 1354.4570 1373.7543 1382.3397 1405.0951 1416.9675 1431.7794 1435.7841 1458.4587 1466.9610 1467.2529 1472.2075 1473.1382 1477.5867 1483.1219 1502.7428 1536.3368 1582.1255 1586.5266 1590.2692 1622.9863 2958.5326 2968.0855 2991.0791 2992.9413 3042.3149 3045.9197 3057.7512 3083.2365 3093.9983 3120.9340 3123.3263 3126.2317 3159.7513 3166.2562 3167.7266 3254.2667 3564.4988 5.0239 5.6122 3.6429 4.7112 4.3396 4.2998 3.9257 3.9497 2.3091 1.6044 2.9625 2.6338 1.8184 2.0687 2.7920 4.0721 4.5877 2.7877 3.3406 3.8720 2.9569 2.8695 3.6397 3.4682 7.6886 2.8435 1.7104 2.2167 5.7212 3.4214 6.7242 11.2767 3.4352 4.5143 5.7770 3.9775 1.4247 8.4321 5.2067 3.0477 1.6304 1.5911 2.5669 1.4350 1.4091 2.6175 1.3480 2.2340 6.2480 2.5592 2.5462 2.4311 3.4310 1.4819 5.0261 1.3887 1.4222 2.7848 1.3418 1.3587 1.2508 1.6499 2.1443 2.4250 4.0452 1.8128 2.2739 1.3286 4.8469 1.3830 1.4687 5.0295 1.5153 4.5110 1.2499 3.3325 1.8972 1.1701 1.1650 1.0513 1.1669 1.4308 1.1611 1.1213 1.4168 2.4950 5.2580 6.9670 5.0195 6.1859 6.4515 1.0331 1.0386 1.0631 1.0655 1.0984 1.1038 1.1004 1.0966 1.0974 1.0895 1.0896 1.0988 1.0936 1.0952 1.0921 1.1000 1.0766 0.0006 0.0015 0.0016 0.0095 0.0124 0.0213 0.0265 0.0571 0.0425 0.0358 0.0823 0.0762 0.0559 0.0722 0.1198 0.2340 0.2981 0.1958 0.3006 0.3605 0.3003 0.3602 0.5320 0.5236 1.2143 0.4720 0.2989 0.4144 1.1184 0.7461 1.5932 2.8641 0.9193 1.3038 1.7495 1.2578 0.4857 3.0660 1.9484 1.1644 0.6435 0.6531 1.1327 0.7239 0.7301 1.4140 0.7398 1.2584 3.5894 1.4930 1.5132 1.4912 2.1760 0.9522 3.2687 1.0107 1.0366 2.0422 1.0559 1.1020 1.0256 1.3856 1.8560 2.1464 3.6019 1.6656 2.2420 1.3292 4.9243 1.4245 1.5721 5.4363 1.6849 5.0787 1.4539 3.9422 2.2915 1.4212 1.4601 1.3329 1.4801 1.8271 1.4846 1.4424 1.8361 3.3197 7.3122 10.2749 7.4440 9.2170 10.0124 5.3279 5.3907 5.6038 5.6234 5.9897 6.0337 6.0618 6.1422 6.1898 6.2524 6.2624 6.3270 6.4332 6.4687 6.4570 6.8635 8.0597 3.4819 0.7891 0.4693 1.6739 2.3617 0.6342 2.6272 0.9885 1.2646 2.4250 2.9729 0.0230 0.3324 0.1112 0.8004 1.8526 0.4070 3.1500 10.1932 1.9680 0.2013 7.2130 8.9235 24.7095 3.5574 12.8658 37.9660 74.5205 9.7955 11.5433 0.1553 1.4806 12.3723 5.4632 1.5891 3.1082 36.2055 1.7444 0.3197 28.8193 24.4841 33.3190 27.2040 10.6417 0.9478 5.9731 0.2526 9.5909 41.3962 4.5637 5.6042 12.7925 10.8179 4.9025 37.7512 4.2750 6.5812 56.7715 0.3735 27.7583 36.2089 11.7558 9.3980 13.0144 176.6305 27.7190 13.0914 0.2149 39.8314 33.0469 56.9980 36.9648 0.8562 11.5750 10.8329 3.8118 26.9487 11.4552 16.9045 14.6343 20.2899 63.1877 19.6927 17.9327 17.5870 128.2612 119.2086 8.6341 148.3126 498.9723 41.7857 60.2261 22.0170 29.7648 47.6984 17.0958 49.1924 27.5526 18.6672 3.0320 13.6932 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