Gaussian 09 GINC-KIMIK2063 CBGUSER 000058242 EM64L-G09RevD.01 22-May-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 232.15069999999992 0 1 AuxInfo=1/0/N:18,12,13,17,16,14,15,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:36OO1O1NNCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s5s6;s1s3s4;s7;s7;s5;s5;s10;s11;s14s15;s1;s17;s6;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14979.inp" -scrdir="/scratch/" chk=000058242.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000058242 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 9 17 8 9 6 7 9 8 12 13 8 19 20 10 11 14 21 15 22 23 24 25 26 27 28 16 29 16 30 31 18 32 33 34 35 36 1.3736 1.4329 1.234 1.2286 1.4349 1.4641 1.4314 1.3993 1.4609 1.4576 1.5185 1.0953 1.0943 1.3616 1.3618 1.3949 1.0819 1.3948 1.0817 1.0938 1.0938 1.0929 1.0934 1.0941 1.0935 1.3948 1.0862 1.395 1.0861 1.0861 1.4901 1.0958 1.0959 1.0939 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 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 9 6 6 7 8 8 12 4 4 4 8 8 19 4 4 10 2 2 5 1 1 3 7 7 14 7 7 15 5 5 5 23 23 24 5 5 5 26 26 27 10 10 16 11 11 16 14 14 15 1 1 1 18 18 32 17 17 17 34 34 35 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 9 9 12 13 13 8 19 20 19 20 20 10 11 11 5 6 6 3 4 4 14 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 16 30 30 15 31 31 18 32 33 32 33 33 34 35 36 35 36 36 116.4511 119.1599 121.6833 119.1568 122.3808 122.3831 115.2362 110.0003 110.039 109.9144 110.8113 108.9502 107.0728 117.501 117.4778 125.0212 123.4051 120.7745 115.8204 121.5858 111.1664 127.221 117.4938 125.437 116.8485 117.4906 125.1274 117.3819 108.8306 108.8256 111.0007 109.9645 109.1046 109.1052 109.3954 110.761 109.2778 108.9457 109.4529 108.9891 119.9967 120.0499 119.9422 119.9954 120.0468 119.9578 120.0023 120.001 119.9961 109.5117 109.1856 109.193 109.9038 109.9083 109.1197 111.2495 110.8748 110.8603 108.569 108.5625 106.5688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 9 7 7 7 9 9 9 6 6 9 9 6 6 7 7 12 12 13 13 8 8 8 13 13 13 8 8 8 12 12 12 4 4 19 19 20 20 4 4 11 11 4 4 10 10 7 7 21 21 7 7 22 22 10 10 29 29 11 11 30 30 1 1 1 32 32 32 33 33 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 9 9 17 17 17 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 3 4 18 32 33 8 19 20 8 19 20 10 11 10 11 1 3 1 3 2 6 2 6 23 24 25 23 24 25 26 27 28 26 27 28 2 5 2 5 2 5 14 21 14 21 15 22 15 22 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 34 35 36 34 35 36 34 35 36 0.0045 178.2489 179.9979 -59.623 59.6085 90.0018 -32.3568 -150.036 -90.0012 147.6402 29.961 150.0 -30.0472 -29.9971 149.9558 1.8707 179.9926 -178.1323 -0.0104 0.0014 179.8934 -179.999 -0.1069 -120.1791 119.9929 -0.0919 59.8212 -60.0068 179.9084 -59.2729 -179.3769 60.5407 120.7268 0.6228 -119.4596 -0.0017 -179.8968 121.8989 -57.9962 -120.5472 59.5577 179.9495 -5.637 0.0006 174.4141 -179.9455 -0.0217 0.0034 179.9272 -0.0004 178.7838 -174.9002 3.884 -0.0075 -179.9492 -179.9374 0.121 -0.0038 179.7144 -178.7894 0.9288 0.0079 -179.7103 179.9496 0.2314 179.971 -59.0998 59.0599 60.0306 -179.0402 -60.8805 -60.0766 60.8526 179.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9407 LenP2D= 30245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.38D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00135 0.00477 0.00523 0.00662 0.00911 0.01082 0.01154 0.01321 0.01722 0.02017 0.02028 0.02127 0.02157 0.02164 0.02169 0.02241 0.02269 0.02413 0.02481 0.02631 0.03495 0.05583 0.05623 0.05839 0.05950 0.06056 0.06703 0.06891 0.07284 0.07408 0.07665 0.07775 0.10068 0.11284 0.13581 0.13662 0.14275 0.15750 0.15870 0.15927 0.15978 0.15997 0.16007 0.16012 0.16035 0.16064 0.16126 0.16244 0.16406 0.16746 0.21771 0.21972 0.22133 0.22831 0.23851 0.24575 0.24826 0.25068 0.25167 0.26169 0.26399 0.28030 0.30589 0.32902 0.33680 0.33881 0.34119 0.34155 0.34212 0.34247 0.34267 0.34319 0.34387 0.34399 0.34421 0.34471 0.34696 0.35081 0.35251 0.35263 0.35290 0.35642 0.35771 0.36670 0.37802 0.37862 0.38883 0.41786 0.42338 0.42607 0.45204 0.46193 0.46611 0.47773 0.50767 0.51001 0.52776 0.58215 0.65100 0.85800 0.91815 RFO step: Lambda=-2.19621446D-08. 1 2 3 0.00139927 0.00000109 0.00000000 0.00000071 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.67966 2.82027 2.40725 2.37327 2.79701 2.73896 2.62704 2.61900 2.78897 2.79153 2.92354 2.08687 2.07755 2.67886 2.67771 2.66666 2.06479 2.66858 2.07072 2.09056 2.09142 2.07924 2.08254 2.08391 2.09275 2.67313 2.07074 2.67115 2.07083 2.07037 2.88308 2.08707 2.08794 2.08865 2.08693 2.08609 1.98567 2.08148 2.09698 2.10470 2.07011 2.17153 2.04131 1.98595 1.86772 1.90128 1.85935 1.96099 1.88313 2.10567 2.08066 2.09638 2.13288 2.09214 2.05609 2.14060 1.92575 2.21682 2.08767 2.09443 2.10096 2.08874 2.07727 2.11577 1.92877 1.93193 1.88917 1.89892 1.91282 1.90203 1.93354 1.89304 1.95875 1.88364 1.91280 1.87967 2.10535 2.08221 2.09562 2.10408 2.08206 2.09683 2.08393 2.09868 2.10054 1.86966 1.89063 1.89386 1.96029 1.96173 1.88556 1.91139 1.94183 1.93668 1.88574 1.88780 1.89889 -0.03540 3.11082 -3.12146 -1.00312 1.03983 1.77998 -0.26889 -2.30052 -1.35401 2.88030 0.84867 2.37603 -0.73231 -0.77320 2.40165 -0.00696 3.13951 -3.14085 0.00562 -0.04250 3.02979 3.07530 -0.13560 -2.14853 2.02972 -0.05375 1.01509 -1.08985 3.10987 -0.80615 -2.87051 1.33819 2.31201 0.24765 -1.82684 -0.86623 2.34299 1.18749 -1.88648 -3.03712 0.17209 -3.09895 0.05971 0.00909 -3.11544 3.08697 -0.11097 -0.02155 3.06369 0.00929 -3.13859 3.13376 -0.01413 0.01583 3.13529 -3.06815 0.05132 -0.01501 3.13676 3.13293 0.00151 0.00235 3.13376 -3.11693 0.01448 3.13046 -1.06924 1.04764 1.05663 3.14012 -1.02619 -1.07409 1.00939 3.12627 0.00002 -0.00007 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00011 0.00001 0.00000 -0.00006 -0.00002 -0.00002 -0.00006 -0.00004 0.00005 0.00001 0.00000 0.00001 -0.00006 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00010 0.00003 -0.00006 0.00002 0.00004 -0.00017 0.00012 -0.00003 0.00004 -0.00003 0.00008 -0.00004 -0.00001 -0.00001 -0.00004 0.00005 0.00004 0.00003 -0.00008 0.00003 -0.00006 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00010 0.00012 0.00001 0.00005 -0.00001 -0.00001 0.00001 -0.00005 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00005 0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00009 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00077 0.00076 0.00079 0.00038 0.00027 0.00028 0.00054 0.00043 0.00044 -0.00065 -0.00067 -0.00081 -0.00083 0.00017 0.00014 0.00033 0.00030 0.00019 0.00003 -0.00043 -0.00059 -0.00057 -0.00059 -0.00055 0.00001 -0.00002 0.00002 -0.00103 -0.00108 -0.00104 -0.00164 -0.00169 -0.00165 0.00074 0.00089 0.00083 0.00098 0.00084 0.00099 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00028 -0.00024 -0.00030 -0.00031 -0.00026 -0.00033 -0.00029 -0.00025 -0.00031 0.00004 -0.00012 0.00002 0.00000 0.00000 0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00003 -0.00002 0.00002 0.00005 -0.00007 0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00005 0.00008 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00007 0.00004 -0.00002 -0.00005 -0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00004 0.00007 0.00085 0.00088 0.00088 -0.00013 -0.00011 -0.00016 -0.00015 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-0.00043 2.67965 2.82004 2.40728 2.37327 2.79695 2.73896 2.62698 2.61895 2.78895 2.79157 2.92355 2.08688 2.07756 2.67880 2.67774 2.66669 2.06481 2.66855 2.07073 2.09055 2.09143 2.07924 2.08256 2.08390 2.09274 2.67311 2.07074 2.67118 2.07083 2.07037 2.88313 2.08707 2.08797 2.08863 2.08694 2.08609 1.98579 2.08151 2.09695 2.10470 2.07017 2.17142 2.04136 1.98594 1.86778 1.90125 1.85939 1.96091 1.88315 2.10566 2.08059 2.09645 2.13293 2.09218 2.05600 2.14064 1.92567 2.21686 2.08764 2.09440 2.10102 2.08869 2.07711 2.11597 1.92876 1.93199 1.88915 1.89891 1.91284 1.90199 1.93354 1.89305 1.95873 1.88366 1.91279 1.87967 2.10531 2.08223 2.09562 2.10406 2.08212 2.09680 2.08398 2.09867 2.10050 1.86963 1.89075 1.89392 1.96026 1.96167 1.88550 1.91145 1.94183 1.93657 1.88576 1.88785 1.89888 -0.03534 3.11088 -3.11985 -1.00148 1.04150 1.78023 -0.26873 -2.30040 -1.35363 2.88060 0.84893 2.37539 -0.73294 -0.77397 2.40088 -0.00676 3.13972 -3.14051 0.00597 -0.04236 3.02979 3.07482 -0.13622 -2.14911 2.02913 -0.05432 1.01508 -1.08987 3.10987 -0.80645 -2.87084 1.33787 2.31110 0.24671 -1.82776 -0.86561 2.34375 1.18820 -1.88563 -3.03640 0.17295 -3.09894 0.05976 0.00909 -3.11539 3.08694 -0.11086 -0.02158 3.06382 0.00931 -3.13859 3.13373 -0.01417 0.01584 3.13532 -3.06826 0.05122 -0.01503 3.13672 3.13292 0.00148 0.00236 3.13379 -3.11693 0.01449 3.13004 -1.06960 1.04719 1.05610 3.13965 -1.02675 -1.07450 1.00905 3.12584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000009 0.006484 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.881376e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 9 17 8 9 6 7 9 8 12 13 8 19 20 10 11 14 21 15 22 23 24 25 26 27 28 16 29 16 30 31 18 32 33 34 35 36 1.418 1.4924 1.2739 1.2559 1.4801 1.4494 1.3902 1.3859 1.4759 1.4772 1.5471 1.1043 1.0994 1.4176 1.417 1.4111 1.0926 1.4122 1.0958 1.1063 1.1067 1.1003 1.102 1.1028 1.1074 1.4146 1.0958 1.4135 1.0958 1.0956 1.5257 1.1044 1.1049 1.1053 1.1044 1.1039 -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|-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 9 6 6 7 8 8 12 4 4 4 8 8 19 4 4 10 2 2 5 1 1 3 7 7 14 7 7 15 5 5 5 23 23 24 5 5 5 26 26 27 10 10 16 11 11 16 14 14 15 1 1 1 18 18 32 17 17 17 34 34 35 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 9 9 12 13 13 8 19 20 19 20 20 10 11 11 5 6 6 3 4 4 14 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 16 30 30 15 31 31 18 32 33 32 33 33 34 35 36 35 36 36 113.7704 119.26 120.1482 120.5904 118.6086 124.4197 116.9585 113.7866 107.0125 108.9353 106.5327 112.3562 107.8954 120.646 119.2129 120.1136 122.2052 119.8709 117.8052 122.6474 110.3374 127.0146 119.6145 120.0022 120.3761 119.6758 119.0186 121.2248 110.5105 110.6915 108.2414 108.8001 109.5964 108.9781 110.7834 108.4632 112.228 107.9246 109.5952 107.6973 120.6274 119.3017 120.0699 120.555 119.2935 120.1393 119.4001 120.2453 120.3519 107.1239 108.3249 108.5101 112.3161 112.3986 108.0344 109.5148 111.2589 110.9639 108.0449 108.1627 108.7983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 9 9 9 7 7 7 9 9 9 6 6 9 9 6 6 7 7 12 12 13 13 8 8 8 13 13 13 8 8 8 12 12 12 4 4 19 19 20 20 4 4 11 11 4 4 10 10 7 7 21 21 7 7 22 22 10 10 29 29 11 11 30 30 1 1 1 32 32 32 33 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 9 9 17 17 17 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 3 4 18 32 33 8 19 20 8 19 20 10 11 10 11 1 3 1 3 2 6 2 6 23 24 25 23 24 25 26 27 28 26 27 28 2 5 2 5 2 5 14 21 14 21 15 22 15 22 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 34 35 36 34 35 36 34 35 -2.0282 178.2368 -178.8467 -57.4744 59.5777 101.9854 -15.4065 -131.8102 -77.579 165.0291 48.6254 136.1364 -41.9581 -44.3012 137.6043 -0.3987 179.8808 -179.9573 0.3222 -2.4353 173.5941 176.2015 -7.7692 -123.1015 116.2946 -3.0794 58.1602 -62.4437 178.1823 -46.1889 -164.4681 76.6728 132.4684 14.1892 -104.67 -49.6312 134.2432 68.0381 -108.0876 -174.0143 9.86 -177.5566 3.4211 0.5207 -178.5015 176.8701 -6.3584 -1.2348 175.5368 0.5324 -179.8281 179.5509 -0.8095 0.9067 179.639 -175.7918 2.9404 -0.8599 179.7231 179.5034 0.0863 0.1349 179.5513 -178.5867 0.8298 179.3622 -61.2628 60.0252 60.5406 179.9155 -58.7965 -61.541 57.8339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:18,12,13,17,16,14,15,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:36OO1O1NNCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s5s6;s1s3s4;s7;s7;s5;s5;s10;s11;s14s15;s1;s17;s6;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.468732 0.000000 2.272497 4.168766 0.000000 2.314266 2.656366 2.384569 0.000000 4.287047 2.319935 5.706842 3.695908 0.000000 2.682072 2.397112 3.662292 1.434937 2.472853 0.000000 3.677325 3.297696 2.903475 1.464060 4.535630 2.499955 0.000000 3.284912 1.233979 4.388597 2.419814 1.399315 1.518525 3.284410 0.000000 1.373623 3.297086 1.228616 1.431445 4.554803 2.503144 2.496914 3.292905 0.000000 4.199851 4.506875 2.722757 2.416327 5.858793 3.666814 1.361646 4.579691 2.862097 0.000000 4.686956 3.203237 4.165471 2.416140 4.277870 2.863867 1.361777 3.222165 3.663324 2.415938 0.000000 5.365363 2.868300 6.764679 4.926054 1.460900 3.853125 5.666009 2.506370 5.686926 7.002056 5.239500 0.000000 4.785313 3.645340 6.379074 4.268944 1.457646 2.844644 5.140266 2.503528 5.163882 6.402468 4.943875 2.464703 0.000000 5.582159 5.448628 3.970832 3.690860 6.830210 4.814651 2.356583 5.604679 4.233206 1.394892 2.789773 7.888889 7.385552 0.000000 5.957244 4.431139 5.070024 3.690678 5.533982 4.235133 2.356603 4.562891 4.811240 2.789736 1.394831 6.376215 6.164033 2.416075 0.000000 6.331274 5.417479 4.991282 4.184895 6.693391 5.042419 2.720835 5.597815 5.039625 2.415913 2.416009 7.618950 7.283411 1.394811 1.395001 0.000000 1.432922 4.605703 2.665909 3.639485 5.514225 4.112644 4.876682 4.587963 2.386127 5.147405 5.971850 6.445254 6.014683 6.501835 7.172210 7.399034 0.000000 2.387488 5.228828 4.135013 4.690962 5.666125 4.764372 6.062659 5.063571 3.661175 6.490923 7.042235 6.463952 6.008453 7.869294 8.329829 8.692077 1.490132 0.000000 3.671324 3.125104 4.415338 2.082263 2.757524 1.095295 2.615228 2.165053 3.350281 3.770556 2.676236 4.156918 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13224 0.85945 0.93959 0.87533 1.06134 1.13787 1.27320 0.22946 0.31332 0.46167 1.13246 0.85922 0.96937 0.85212 1.14039 1.17960 1.08304 0.38906 0.40627 0.22816 1.13245 0.85923 0.97017 0.84619 1.22626 1.12310 1.06122 0.36461 0.29705 0.37228 1.15912 0.83111 0.80902 0.74348 0.96217 0.95831 1.17213 0.14066 0.10726 0.38191 1.15916 0.83114 0.81830 0.66997 1.08873 1.05791 0.94128 0.27997 0.23658 0.04794 1.17417 0.81413 0.73193 0.67263 0.90545 0.87775 0.91766 0.16789 0.13270 0.14460 1.17436 0.81395 0.77231 0.24083 0.80845 0.96453 0.83462 -0.09738 -0.17491 0.16970 1.17450 0.81409 0.79171 0.19786 0.79723 0.81449 0.89360 0.10091 0.10097 0.06829 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0.52073 0.24908 0.51719 0.25267 0.51846 0.26299 0.51144 0.27135 0.51336 0.26607 0.51248 0.25602 3.7909 -2.9707 3.9966 6.2586 -90.7035 -92.9880 -110.8890 -0.5995 2.3041 -1.0862 7.4900 5.2055 -12.6955 -0.5995 2.3041 -1.0862 -31.5996 -20.5604 0.3795 35.3964 -6.4014 -2.7849 4.4459 2.3253 5.6951 -14.2948 -3585.0739 -2522.2591 -420.0057 -51.3415 4.7289 22.1194 22.9644 -3.7547 -5.6135 -911.4613 -747.2244 -507.2534 9.1235 -12.6605 -12.7934 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 0 232.15069999999992 AuxInfo=1/0/N:18,12,13,17,16,14,15,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:36OO1O1NNCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s5s6;s1s3s4;s7;s7;s5;s5;s10;s11;s14s15;s1;s17;s6;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.875106 0.000000 2.347214 4.686780 0.000000 2.305116 2.972626 2.368948 0.000000 3.452041 2.329228 5.291941 3.666206 0.000000 2.626853 2.445242 3.682455 1.480112 2.512866 0.000000 3.675588 3.531472 2.894210 1.449395 4.800711 2.527563 0.000000 3.084413 1.273862 4.404442 2.535998 1.385915 1.547070 3.500952 0.000000 1.418012 3.734281 1.255879 1.390170 4.104529 2.487996 2.466592 3.251140 0.000000 4.359628 4.932492 2.947189 2.490974 6.093165 3.716068 1.417592 4.851178 3.020203 0.000000 4.706836 3.190704 4.125803 2.472509 4.927959 3.004430 1.416985 3.555859 3.641588 2.456219 0.000000 4.637788 2.780498 6.400045 4.919562 1.475859 3.872386 5.939486 2.461241 5.302388 7.292301 5.842410 0.000000 3.416165 3.698230 5.591563 4.143537 1.477217 2.951574 5.432258 2.533259 4.385086 6.558049 5.827224 2.517353 0.000000 5.752754 5.813475 4.200357 3.776301 7.232459 4.874920 2.444979 5.923364 4.393408 1.411135 2.825866 8.353759 7.797756 0.000000 6.021066 4.445150 5.097834 3.765315 6.288093 4.358032 2.446093 4.926034 4.842628 2.827481 1.412152 7.132312 7.195843 2.441747 0.000000 6.468062 5.624154 5.137602 4.280891 7.324198 5.141665 2.832370 5.963534 5.154216 2.454824 2.453911 8.293840 8.081628 1.414561 1.413512 0.000000 1.492421 5.104603 2.714975 3.658854 4.566279 4.117995 4.899371 4.413766 2.438053 5.349798 5.999265 5.545573 4.371878 6.722982 7.251416 7.571063 0.000000 2.428124 5.648187 4.214821 4.728058 4.503568 4.760906 6.099308 4.809887 3.729548 6.689173 7.096084 5.309047 3.981450 8.086484 8.427161 8.870586 1.525660 0.000000 3.691088 2.774006 4.444500 2.089671 3.117459 1.104325 2.539245 2.141330 3.357082 3.702657 2.665701 4.364349 3.588416 4.637914 3.860617 4.708040 5.182349 5.832317 0.000000 2.418406 3.353563 3.918840 2.110796 2.627100 1.099391 3.303330 2.212682 2.701936 4.254407 3.995041 4.100251 2.462926 5.497644 5.297431 5.939958 3.823184 4.255455 1.781664 0.000000 4.073721 5.508640 2.496307 2.720202 6.361636 4.012934 2.180011 5.246247 2.799320 1.092641 3.445519 7.637080 6.627085 2.178194 3.920051 3.445359 4.856800 6.230999 4.191374 4.308484 0.000000 4.685954 2.279709 4.551375 2.676379 4.204694 2.765620 2.171401 2.861685 3.869391 3.440812 1.095778 4.950241 5.280141 3.919899 2.190717 3.452271 6.024946 6.957976 2.447382 3.848443 4.339543 0.000000 5.507655 3.584311 7.353443 5.707424 2.132167 4.490348 6.685246 3.212027 6.202340 8.046119 6.506171 1.106276 2.790117 9.068864 7.743310 8.944568 6.446686 6.084751 4.801417 4.614448 8.418080 5.582815 0.000000 4.679246 3.492118 6.534410 5.410965 2.134778 4.525575 6.539786 3.173626 5.523602 7.836214 6.580883 1.106731 2.824647 8.969173 7.905238 9.009440 5.307055 4.868804 5.189816 4.641668 8.075905 5.742586 1.799399 0.000000 4.987929 2.265857 6.416579 4.916601 2.098903 4.027463 5.732760 2.490546 5.401551 7.125113 5.424114 1.100284 3.431629 8.067749 6.625761 7.862139 5.946431 5.931564 4.418186 4.522148 7.593474 4.443066 1.803042 1.796525 0.000000 2.549382 3.998068 4.823860 3.708184 2.133529 2.800018 5.102489 2.787279 3.676015 6.076540 5.753068 3.325712 1.102031 7.399438 7.136505 7.865975 3.408311 3.049623 3.634518 2.091797 5.983833 5.382339 3.798405 3.449423 4.143463 0.000000 4.124441 4.418998 6.392980 5.148171 2.104768 4.020347 6.465187 3.393644 5.243404 7.596578 6.835135 2.526708 1.102757 8.853129 8.211775 9.131460 4.806582 4.087735 4.667856 3.541575 7.631630 6.223714 2.619626 2.496685 3.596847 1.782859 0.000000 4.104006 4.181755 6.159256 4.463213 2.155527 3.111907 5.625873 2.999597 4.921661 6.710597 5.960472 3.169358 1.107435 7.881505 7.253220 8.124364 5.167907 4.834762 3.445958 2.506242 6.814394 5.450804 3.129489 3.686669 4.030197 1.805403 1.784647 0.000000 6.447210 6.871954 4.702405 4.656818 8.211998 5.810137 3.434955 6.932352 5.087789 2.169239 3.921622 9.373670 8.687633 1.095787 3.437110 2.180611 7.278158 8.684235 5.603089 6.326875 2.500011 5.015379 10.099007 9.954018 9.120239 8.209532 9.741781 8.758256 0.000000 6.867274 4.712075 6.075604 4.640140 6.686070 5.027776 3.435694 5.365312 5.765295 3.923210 2.170103 7.359964 7.709073 3.437696 1.095835 2.180450 8.127684 9.240027 4.435647 6.017823 5.015714 2.516912 7.894091 8.189986 6.739513 7.784975 8.685137 7.735209 4.347299 0.000000 7.556076 6.584396 6.137068 5.376394 8.354042 6.204641 3.927962 6.992064 6.228140 3.446695 3.446923 9.277100 9.136204 2.182330 2.182525 1.095592 8.631794 9.951623 5.705471 7.001030 4.349826 4.360526 9.898542 10.016900 8.793581 8.946594 10.187181 9.143443 2.515467 2.517386 0.000000 2.117436 5.104755 2.639325 3.945030 4.931048 4.583431 5.037152 4.668598 2.670987 5.487603 6.043798 5.724628 5.014324 6.782749 7.243666 7.572479 1.104429 2.197051 5.647615 4.524478 5.066759 6.049368 6.721355 5.409014 5.964096 4.177581 5.401425 5.904014 7.339788 8.080319 8.602840 0.000000 2.120166 5.919977 2.645456 3.976511 5.453047 4.618620 5.073403 5.202263 2.689958 5.237221 6.324485 6.541656 5.140520 6.585337 7.477516 7.598344 1.104890 2.198425 5.599660 4.237851 4.545160 6.525697 7.406269 6.362801 6.947422 4.099125 5.637824 5.799588 6.991014 8.435630 8.625968 1.787766 0.000000 3.397054 6.632793 4.832637 5.695163 5.536785 5.838839 7.013036 5.864997 4.575488 7.496388 8.049468 6.220387 5.007828 8.876333 9.349134 9.724823 2.162369 1.105265 6.914643 5.342396 6.953346 7.945708 6.994174 5.654381 6.830221 4.107333 4.984135 5.863770 9.401585 10.181195 10.790186 2.537313 2.545175 0.000000 2.697699 5.961114 4.661338 4.872853 4.529648 4.713654 6.272536 4.946482 4.037787 6.835042 7.302306 5.469011 3.679594 8.246077 8.636097 9.059388 2.183815 1.104356 5.705557 3.984217 6.341399 7.187522 6.096584 5.136835 6.220569 2.677084 3.794740 4.350761 8.825723 9.465397 10.143945 3.115669 2.547981 1.788130 0.000000 2.682820 5.132115 4.649893 4.832466 3.864791 4.662006 6.229119 4.361462 4.013460 7.017514 7.044387 4.439291 3.483615 8.393169 8.418866 9.024194 2.179770 1.103912 5.735710 4.272567 6.716390 6.740087 5.224308 3.874181 5.078352 2.779700 3.417895 4.473550 9.094764 9.133604 10.110932 2.547696 3.113715 1.789104 1.795525 0.000000 0.6020834 0.2816464 0.2070523 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9404 LenP2D= 30257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.93D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -839.842554391159 -839.671855044895 0.170699346264 -840.119060311177 -0.447205266281 -840.177399548086 -0.058339236909 -840.259333366862 -0.081933818776 -840.269046092074 -0.009712725212 -840.270286247663 -0.001240155589 -840.270435128648 -0.000148880985 -840.270460745757 -0.000025617109 -840.270508831402 -0.000048085645 -840.270508661689 0.000000169713 -840.270509208287 -0.000000546597 -840.270509300236 -0.000000091950 -840.270509345951 -0.000000045715 -840.270509349205 -0.000000003254 -840.270509349366 -0.000000000161 -840.270509349406 -0.000000000041 -840.270509349403 0.000000000003 -840.270509349 18 8.373894488600e+02 -4.680086138777e+03 1.643380816039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49146630e+00 -1.16876877e+00 1.57240296e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014989571 -0.029907676 0.015199429 -0.006601899 0.003678304 -0.044775910 -0.024460864 0.027400164 -0.013749780 -0.015953168 0.036854653 0.001066729 -0.005331937 0.004874644 -0.006635923 0.007998882 0.000830506 0.005448764 0.081306257 0.023467947 0.004920584 0.022963210 -0.021997992 0.024615526 0.001327606 -0.045607784 0.008579756 -0.042671448 0.025975008 0.010460105 -0.018623752 -0.038845964 -0.006181125 -0.003730100 0.004214693 -0.002477798 -0.004901227 0.005771830 0.000872597 -0.008700039 0.005454819 0.000551395 -0.005558951 -0.011089530 -0.000492131 -0.015559271 -0.004466756 -0.003565082 -0.003386348 0.023179150 -0.009174982 0.016526121 -0.010575063 0.006489121 -0.004214487 -0.003486823 0.004516507 0.004001989 0.003704397 0.003464607 0.008198448 0.002481938 -0.002410332 0.008512473 -0.000093092 -0.002077259 0.000729496 -0.009537423 -0.001240371 0.009024716 -0.002086440 -0.002195096 -0.003210024 0.003415225 -0.003429866 0.004852971 0.003939751 0.008774110 0.002412020 -0.002778557 -0.000283585 -0.003438334 -0.003681913 0.010116700 -0.004223700 0.004647267 0.000748615 -0.001530920 -0.006227653 -0.001349283 -0.006413420 -0.001772316 -0.001061081 -0.005260982 0.002929381 -0.005332856 -0.006164186 0.005851262 0.000500079 0.001403016 0.005868045 -0.001911626 0.002077719 0.000863028 0.006813485 0.003610564 -0.003247029 -0.004794023 0.081306257 0.015223359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.296811349972 -840.296826889341 -0.000015539370 -840.296826869659 0.000000019682 -840.296826909878 -0.000000040219 -840.296826925443 -0.000000015565 -840.296826927287 -0.000000001844 -840.296826927295 -0.000000000008 -840.296826927347 -0.000000000051 -840.296826927 8 8.362118505781e+02 -4.659219972235e+03 1.633638273134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799995 -18.741479 -18.730817 -14.045808 -14.041982 -10.039831 -10.000375 -9.956660 -9.950306 -9.943188 -9.940264 -9.927816 -9.901989 -9.899298 -9.898698 -9.897784 -9.897472 -9.893119 -1.003964 -0.946221 -0.921598 -0.872110 -0.857219 -0.765293 -0.705725 -0.692289 -0.668574 -0.666197 -0.659743 -0.628998 -0.589426 -0.550855 -0.539276 -0.510775 -0.499327 -0.475063 -0.470619 -0.456132 -0.437254 -0.432564 -0.427673 -0.421714 -0.398991 -0.393185 -0.383925 -0.379565 -0.372380 -0.369098 -0.365301 -0.363319 -0.359759 -0.354272 -0.351690 -0.333521 -0.326867 -0.317679 -0.316144 -0.308706 -0.304970 -0.296714 -0.252529 -0.245095 -0.225898 -0.215653 -0.207944 -0.206215 -0.189556 -0.037430 -0.032921 -0.025726 0.001322 0.049755 0.063647 0.066180 0.080844 0.092563 0.096555 0.100756 0.109970 0.113093 0.119962 0.125167 0.130099 0.140059 0.143595 0.147077 0.149412 0.151147 0.159715 0.162662 0.163963 0.172064 0.174258 0.182184 0.187583 0.192574 0.207322 0.210485 0.217258 0.230999 0.234387 0.239601 0.256577 0.258422 0.265079 0.272697 0.277372 0.285599 0.286968 0.291170 0.294380 0.301885 0.310228 0.315763 0.324175 0.336820 0.340161 0.352135 0.357736 0.365544 0.370711 0.376702 0.381303 0.395446 0.398532 0.404670 0.415119 0.418419 0.424141 0.433314 0.438060 0.444744 0.459839 0.469225 0.470428 0.481652 0.488830 0.506441 0.512972 0.520418 0.546580 0.559452 0.593058 0.612203 0.619345 0.631422 0.638441 0.661171 0.680058 0.689668 0.692484 0.717039 0.720560 0.772813 0.791063 0.809294 0.829980 0.831955 0.845348 0.868181 0.875794 0.891999 0.895855 0.908276 0.924144 0.932974 0.946091 0.951983 0.954794 0.973802 1.002756 1.005590 1.024972 1.051163 1.061533 1.064745 1.075185 1.082589 1.095438 1.118135 1.119378 1.140639 1.152478 1.171554 1.198516 1.212424 1.218874 1.262647 1.307831 1.327126 1.384129 1.407270 1.444692 1.505588 1.559257 1.683234 1.705889 1.779072 22.302344 22.403901 22.428193 22.494701 22.528434 22.555584 22.561671 22.569784 22.607340 22.614557 22.643929 22.691076 22.783237 31.488538 31.537771 41.521933 41.551725 41.582469 29.116272 29.117220 29.117621 22.045836 22.047153 15.958495 15.958158 15.959869 15.956357 15.956942 15.957494 15.957492 15.956533 15.955921 15.955754 15.954661 15.956275 15.954018 2.397696 2.396336 2.758077 2.031017 2.114707 1.527736 1.537717 1.569554 1.619234 1.557527 1.671809 1.610151 1.625805 1.550573 1.499939 1.607301 1.577674 1.521536 1.325251 1.282749 1.218660 1.130724 1.399725 1.256937 1.500515 1.505856 1.682080 1.365219 1.021834 1.289209 1.361830 1.275005 1.686721 1.289908 1.468916 1.785673 1.234919 1.233981 1.469911 1.469699 2.027201 1.388096 1.842163 1.993699 2.112887 1.476944 1.988127 2.134910 1.830113 1.693354 1.765425 1.708254 2.224662 2.130599 1.358086 1.496874 1.289477 1.262151 1.326116 1.600433 1.369552 1.418892 1.462917 1.043630 1.102319 1.209106 1.468004 1.320154 1.578764 1.596293 1.141873 1.413107 1.216145 1.332367 1.502875 1.198346 1.326076 1.387538 1.410450 1.342085 1.606624 1.421958 1.289454 1.663843 1.589963 1.362097 1.421832 1.383470 1.543894 1.856673 1.411684 1.598730 1.879146 1.659871 1.898149 2.166823 1.538806 2.195022 1.640061 1.757706 1.735011 1.757598 1.675777 1.656770 1.814314 1.802354 1.897939 2.040904 2.132565 1.561999 1.991380 1.906370 2.258315 2.019975 1.951749 2.047543 1.980872 2.617355 2.308357 2.606573 2.247974 2.128537 1.890019 2.506073 2.175818 2.267444 2.007453 3.497220 2.132916 1.868424 2.153211 2.402837 2.307413 2.919167 2.613243 2.501464 2.663072 2.592601 2.560475 2.633465 2.870929 2.783990 2.945411 2.871597 2.950611 2.787750 2.858060 2.934169 2.876761 2.935474 2.839486 2.899004 2.809290 2.778972 2.837597 2.822896 2.722079 2.757938 2.611100 2.644520 2.766564 2.680053 2.761579 2.606483 2.733852 2.764972 2.830049 2.635662 2.796419 2.729525 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N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13238 0.85932 0.94552 0.90564 1.01212 1.13971 1.26609 0.22945 0.36123 0.47524 1.13251 0.85921 0.96957 0.86348 1.22765 1.09259 1.06052 0.41744 0.39341 0.27561 1.13251 0.85918 0.97276 0.85880 1.23913 1.08294 1.06283 0.39941 0.28281 0.37822 1.15912 0.83111 0.81191 0.73725 0.96221 0.96699 1.16673 0.12130 0.10015 0.38943 1.15921 0.83112 0.82274 0.67623 0.97243 1.09561 1.00323 0.08696 0.31478 0.15932 1.17427 0.81412 0.73152 0.69830 0.91815 0.83991 0.89854 0.15962 0.12253 0.15331 1.17440 0.81407 0.76311 0.33216 0.79239 0.93707 0.83496 -0.11385 -0.09368 0.13270 1.17457 0.81414 0.79211 0.23046 0.83788 0.78536 0.84917 0.01714 0.14210 0.07282 1.17449 0.81429 0.79678 0.14835 0.80431 0.86991 0.80020 0.08081 0.08724 0.15277 1.17438 0.81406 0.75514 0.53242 0.91499 0.91763 0.78344 0.04082 0.17757 0.23727 1.17437 0.81402 0.75314 0.56099 0.93895 0.90374 0.77982 0.05384 0.17789 0.21056 1.17425 0.81439 0.73292 0.70314 0.91784 0.88132 0.88982 0.19020 0.16337 0.16537 1.17424 0.81440 0.73196 0.72447 0.90216 0.95091 0.83912 0.19584 0.20660 0.12428 1.17442 0.81415 0.75554 0.52568 0.92065 0.90318 0.78058 0.04343 0.08639 0.21609 1.17441 0.81413 0.75443 0.53196 0.91457 0.90761 0.78227 -0.01141 0.13005 0.23240 1.17441 0.81418 0.75486 0.53079 0.93606 0.88613 0.78233 0.14247 0.01472 0.21101 1.17444 0.81422 0.75030 0.59538 0.84436 0.76547 0.96311 0.03127 0.08224 0.18452 1.17422 0.81435 0.72526 0.68965 0.86722 0.92667 0.92564 0.12664 0.21658 0.21719 0.50835 0.23354 0.51451 0.22283 0.51279 0.22500 0.50617 0.18989 0.51131 0.26290 0.51083 0.26088 0.50300 0.21050 0.50963 0.20883 0.51225 0.25497 0.51137 0.25227 0.51606 0.25943 0.51606 0.25823 0.51606 0.25740 0.51269 0.25215 0.51322 0.25883 0.50707 0.27339 0.50957 0.27322 0.50925 0.26401 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.326704 -0.291992 -0.268607 -0.246206 -0.121621 -0.510267 0.426664 0.284251 0.270836 -0.347714 -0.367323 -0.632622 -0.663974 -0.220108 -0.230436 -0.246951 -0.205309 -0.683416 0.258102 0.262657 0.262205 0.303942 0.225789 0.228282 0.286503 0.281540 0.232774 0.236351 0.224507 0.225712 0.226540 0.235160 0.227956 0.219534 0.217209 0.226738 0.00000 1.84415530e+00 -4.77701036e-01 1.42956187e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6874 -1.2142 3.6336 6.0538 -83.7572 -104.5154 -109.7663 0.6148 1.1471 -0.3833 15.5891 -5.1691 -10.4200 0.6148 1.1471 -0.3833 4.8398 23.0246 -3.0488 26.5598 1.5466 -6.4094 12.0774 12.0277 9.6779 -14.5913 -4215.1955 -1991.3043 -404.1939 8.8269 -48.3590 88.3725 -61.4359 -63.0279 -98.7095 -961.3092 -877.1093 -403.2565 15.9375 -31.9418 15.5641 0 -840.2968269 7.883E-9 1.587E-5 11.5900916,-3.8430798,-7.7470118,0.4571133,0.8528297,-0.2849495 C01 [X(C13H18N2O3)] 1.8441553 -0.477701 1.4295619 @ 0.000052418 0.000055764 -0.000010872 -0.000010919 -0.000007377 -0.000024756 0.000002119 -0.000001665 0.000003197 0.000017946 0.000006635 0.000002472 -0.000026316 -0.000017786 0.000000899 -0.000003972 -0.000002177 0.000008517 -0.000021436 0.000024655 0.000004097 0.000031639 0.000019926 0.000016643 -0.000034722 -0.000013916 -0.000005772 0.000016828 -0.000014649 0.000005771 -0.000026287 -0.000022163 -0.000022680 0.000008711 -0.000000025 -0.000005367 0.000001688 0.000010120 -0.000002698 -0.000011610 -0.000004787 -0.000003613 0.000020561 -0.000002546 0.000000292 0.000003893 0.000016130 0.000004614 -0.000056758 -0.000079679 0.000016976 0.000020866 0.000009826 0.000003506 -0.000000366 -0.000002239 -0.000000863 0.000002784 0.000003409 -0.000004296 0.000004477 0.000001759 -0.000003044 0.000018474 0.000008683 0.000005766 -0.000000101 0.000003239 0.000000088 -0.000001563 0.000000643 -0.000000229 -0.000000371 0.000001942 0.000000505 0.000000307 -0.000000495 0.000001405 -0.000000733 0.000000928 0.000000910 -0.000001875 -0.000003274 -0.000004191 -0.000000763 -0.000002231 0.000000210 -0.000004425 0.000003464 -0.000003129 0.000000143 -0.000002667 -0.000000449 0.000004628 0.000013008 0.000002605 0.000003875 0.000005330 0.000004602 -0.000001860 -0.000004636 0.000001543 -0.000001920 0.000000963 0.000003085 -0.000005361 -0.000004113 0.000004256 232.15069999999992 AuxInfo=1/0/N:18,12,13,17,16,14,15,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:36OO1O1NNCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s5s6;s1s3s4;s7;s7;s5;s5;s10;s11;s14s15;s1;s17;s6;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000058242 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,12,13,17,16,14,15,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:36OO1O1NNCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s5s6;s1s3s4;s7;s7;s5;s5;s10;s11;s14s15;s1;s17;s6;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16453.inp" -scrdir="/scratch/" chk=000058242-Freq.chk nprocshared=4 mem=3GB #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 000058242 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 0.000040 0.097369 0.022524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.984096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.0730275955 216 504 216 67 67 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 36 36 36 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 0 232.15069999999992 AuxInfo=1/0/N:18,12,13,17,16,14,15,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:36OO1O1NNCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s5s6;s1s3s4;s7;s7;s5;s5;s10;s11;s14s15;s1;s17;s6;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.875105 0.000000 2.347214 4.686779 0.000000 2.305117 2.972625 2.368948 0.000000 3.452041 2.329228 5.291940 3.666206 0.000000 2.626853 2.445242 3.682455 1.480112 2.512866 0.000000 3.675588 3.531472 2.894210 1.449395 4.800711 2.527564 0.000000 3.084414 1.273862 4.404442 2.535998 1.385915 1.547071 3.500952 0.000000 1.418012 3.734281 1.255878 1.390171 4.104529 2.487996 2.466593 3.251141 0.000000 4.359628 4.932492 2.947188 2.490974 6.093164 3.716068 1.417591 4.851178 3.020203 0.000000 4.706836 3.190705 4.125803 2.472509 4.927959 3.004431 1.416985 3.555859 3.641588 2.456219 0.000000 4.637787 2.780498 6.400045 4.919562 1.475859 3.872386 5.939486 2.461241 5.302388 7.292300 5.842410 0.000000 3.416165 3.698230 5.591564 4.143537 1.477217 2.951574 5.432259 2.533259 4.385087 6.558049 5.827225 2.517352 0.000000 5.752755 5.813475 4.200357 3.776301 7.232459 4.874920 2.444979 5.923364 4.393409 1.411136 2.825866 8.353759 7.797757 0.000000 6.021066 4.445150 5.097833 3.765315 6.288093 4.358032 2.446093 4.926034 4.842628 2.827481 1.412152 7.132312 7.195843 2.441747 0.000000 6.468062 5.624154 5.137601 4.280890 7.324197 5.141665 2.832370 5.963534 5.154216 2.454824 2.453911 8.293839 8.081628 1.414561 1.413511 0.000000 1.492421 5.104603 2.714975 3.658854 4.566279 4.117995 4.899371 4.413766 2.438052 5.349797 5.999265 5.545574 4.371878 6.722982 7.251416 7.571063 0.000000 2.428124 5.648186 4.214821 4.728058 4.503568 4.760906 6.099308 4.809887 3.729548 6.689173 7.096084 5.309047 3.981450 8.086484 8.427161 8.870586 1.525660 0.000000 3.691089 2.774006 4.444500 2.089671 3.117459 1.104325 2.539245 2.141331 3.357083 3.702657 2.665701 4.364349 3.588416 4.637914 3.860617 4.708040 5.182349 5.832317 0.000000 2.418405 3.353562 3.918840 2.110796 2.627099 1.099390 3.303330 2.212681 2.701936 4.254407 3.995041 4.100250 2.462926 5.497644 5.297431 5.939958 3.823184 4.255454 1.781664 0.000000 4.073721 5.508640 2.496307 2.720202 6.361636 4.012934 2.180011 5.246247 2.799320 1.092641 3.445519 7.637080 6.627086 2.178194 3.920051 3.445359 4.856799 6.230998 4.191374 4.308485 0.000000 4.685954 2.279709 4.551375 2.676379 4.204694 2.765620 2.171402 2.861685 3.869391 3.440812 1.095778 4.950240 5.280141 3.919900 2.190718 3.452271 6.024946 6.957976 2.447382 3.848442 4.339544 0.000000 5.507655 3.584311 7.353442 5.707423 2.132168 4.490347 6.685246 3.212027 6.202341 8.046118 6.506171 1.106276 2.790117 9.068864 7.743310 8.944568 6.446686 6.084751 4.801417 4.614447 8.418080 5.582814 0.000000 4.679246 3.492118 6.534410 5.410965 2.134779 4.525576 6.539786 3.173626 5.523602 7.836214 6.580884 1.106731 2.824646 8.969173 7.905238 9.009440 5.307055 4.868804 5.189816 4.641667 8.075904 5.742586 1.799399 0.000000 4.987929 2.265857 6.416579 4.916601 2.098903 4.027463 5.732760 2.490545 5.401552 7.125113 5.424114 1.100285 3.431629 8.067749 6.625761 7.862138 5.946432 5.931564 4.418186 4.522148 7.593473 4.443065 1.803043 1.796525 0.000000 2.549382 3.998067 4.823859 3.708184 2.133529 2.800018 5.102489 2.787279 3.676015 6.076539 5.753068 3.325712 1.102032 7.399437 7.136504 7.865974 3.408311 3.049623 3.634518 2.091796 5.983832 5.382338 3.798406 3.449423 4.143463 0.000000 4.124441 4.418998 6.392980 5.148171 2.104768 4.020348 6.465188 3.393644 5.243405 7.596578 6.835135 2.526708 1.102758 8.853130 8.211776 9.131460 4.806582 4.087735 4.667856 3.541575 7.631631 6.223713 2.619625 2.496684 3.596847 1.782860 0.000000 4.104006 4.181755 6.159256 4.463212 2.155527 3.111906 5.625873 2.999597 4.921661 6.710597 5.960472 3.169358 1.107436 7.881504 7.253220 8.124364 5.167908 4.834762 3.445957 2.506242 6.814394 5.450803 3.129489 3.686670 4.030198 1.805404 1.784649 0.000000 6.447210 6.871953 4.702404 4.656818 8.211998 5.810137 3.434955 6.932352 5.087789 2.169239 3.921622 9.373670 8.687633 1.095786 3.437109 2.180610 7.278158 8.684235 5.603089 6.326875 2.500012 5.015379 10.099007 9.954018 9.120238 8.209531 9.741781 8.758256 0.000000 6.867274 4.712075 6.075604 4.640140 6.686070 5.027776 3.435694 5.365312 5.765295 3.923210 2.170103 7.359964 7.709074 3.437696 1.095835 2.180450 8.127684 9.240026 4.435647 6.017823 5.015715 2.516912 7.894091 8.189986 6.739513 7.784975 8.685137 7.735209 4.347298 0.000000 7.556077 6.584396 6.137068 5.376395 8.354042 6.204642 3.927962 6.992065 6.228141 3.446696 3.446922 9.277100 9.136205 2.182331 2.182525 1.095593 8.631794 9.951624 5.705471 7.001031 4.349827 4.360526 9.898542 10.016900 8.793581 8.946594 10.187181 9.143443 2.515467 2.517386 0.000000 2.117436 5.104755 2.639325 3.945030 4.931048 4.583431 5.037153 4.668599 2.670987 5.487603 6.043798 5.724627 5.014325 6.782750 7.243666 7.572478 1.104429 2.197051 5.647616 4.524478 5.066758 6.049369 6.721355 5.409014 5.964096 4.177581 5.401425 5.904014 7.339788 8.080319 8.602840 0.000000 2.120166 5.919976 2.645456 3.976511 5.453047 4.618620 5.073403 5.202263 2.689958 5.237221 6.324485 6.541656 5.140521 6.585337 7.477516 7.598344 1.104890 2.198425 5.599660 4.237851 4.545160 6.525697 7.406269 6.362801 6.947422 4.099124 5.637824 5.799588 6.991014 8.435630 8.625968 1.787766 0.000000 3.397053 6.632793 4.832637 5.695163 5.536786 5.838839 7.013035 5.864998 4.575488 7.496387 8.049468 6.220387 5.007829 8.876333 9.349134 9.724822 2.162369 1.105266 6.914643 5.342395 6.953345 7.945708 6.994175 5.654381 6.830222 4.107333 4.984136 5.863771 9.401584 10.181195 10.790186 2.537313 2.545174 0.000000 2.697699 5.961114 4.661338 4.872853 4.529648 4.713654 6.272536 4.946482 4.037787 6.835041 7.302306 5.469011 3.679594 8.246077 8.636096 9.059388 2.183816 1.104356 5.705557 3.984217 6.341399 7.187522 6.096584 5.136834 6.220569 2.677084 3.794740 4.350762 8.825723 9.465397 10.143945 3.115669 2.547981 1.788130 0.000000 2.682820 5.132115 4.649893 4.832466 3.864791 4.662006 6.229119 4.361462 4.013460 7.017513 7.044387 4.439291 3.483615 8.393169 8.418866 9.024193 2.179770 1.103912 5.735711 4.272567 6.716389 6.740087 5.224308 3.874181 5.078352 2.779701 3.417895 4.473551 9.094764 9.133604 10.110932 2.547696 3.113715 1.789104 1.795526 0.000000 C13H18N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:18,12,13,17,16,14,15,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:36OO1O1NNCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s5s6;s1s3s4;s7;s7;s5;s5;s10;s11;s14s15;s1;s17;s6;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6020835 0.2816464 0.2070523 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= 10440 NPrTT= 53082 LenC2= 9404 LenP2D= 30257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.93D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -839.888500868113 -839.615553971774 0.272946896338 -840.143078359768 -0.527524387994 -840.200766841531 -0.057688481763 -840.278484765107 -0.077717923576 -840.294952799288 -0.016468034181 -840.296522399188 -0.001569599900 -840.296712455819 -0.000190056630 -840.296758823145 -0.000046367327 -840.296833132390 -0.000074309244 -840.296830879943 0.000002252446 -840.296833662763 -0.000002782820 -840.296833641222 0.000000021541 -840.296833701556 -0.000000060334 -840.296833706683 -0.000000005127 -840.296833706896 -0.000000000213 -840.296833706971 -0.000000000075 -840.296833706947 0.000000000023 -840.296833707 18 8.362118647787e+02 -4.659220053859e+03 1.633638327778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754437. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 3.47D+02 8.37D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 1.06D+02 2.52D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 3.89D-01 7.03D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 1.16D-04 7.44D-04. 70 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.82D-08 1.50D-05. 5 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 1.82D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 7.03D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 509 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.306 5.890 163.062 5.445 6.601 105.521 367.993 8.629 300.568 27.099 19.356 188.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2476.700S 2017-05-22T22:15:51.000+02:00 -18.80000 -18.74148 -18.73081 -14.04580 -14.04198 -10.03983 -10.00037 -9.95666 -9.95030 -9.94319 -9.94027 -9.92781 -9.90199 -9.89930 -9.89870 -9.89778 -9.89747 -9.89311 -1.00397 -0.94622 -0.92160 -0.87211 -0.85722 -0.76529 -0.70573 -0.69229 -0.66857 -0.66620 -0.65974 -0.62900 -0.58943 -0.55085 -0.53928 -0.51077 -0.49933 -0.47507 -0.47062 -0.45613 -0.43725 -0.43256 -0.42767 -0.42171 -0.39899 -0.39318 -0.38393 -0.37956 -0.37238 -0.36910 -0.36530 -0.36332 -0.35976 -0.35427 -0.35169 -0.33352 -0.32687 -0.31768 -0.31614 -0.30871 -0.30497 -0.29671 -0.25253 -0.24510 -0.22590 -0.21565 -0.20794 -0.20622 -0.18956 -0.03743 -0.03292 -0.02573 0.00132 0.04976 0.06366 0.06618 0.08085 0.09257 0.09656 0.10076 0.10997 0.11309 0.11996 0.12515 0.13010 0.14006 0.14360 0.14707 0.14941 0.15115 0.15972 0.16267 0.16397 0.17206 0.17426 0.18222 0.18758 0.19258 0.20733 0.21051 0.21725 0.23102 0.23439 0.23961 0.25661 0.25846 0.26509 0.27270 0.27736 0.28560 0.28699 0.29119 0.29439 0.30188 0.31024 0.31577 0.32418 0.33682 0.34018 0.35213 0.35779 0.36556 0.37073 0.37672 0.38132 0.39545 0.39855 0.40468 0.41513 0.41843 0.42414 0.43332 0.43806 0.44473 0.45985 0.46922 0.47043 0.48165 0.48884 0.50646 0.51300 0.52044 0.54660 0.55947 0.59308 0.61221 0.61936 0.63143 0.63844 0.66121 0.68004 0.68965 0.69249 0.71702 0.72055 0.77283 0.79102 0.80930 0.83000 0.83199 0.84536 0.86822 0.87581 0.89201 0.89586 0.90828 0.92415 0.93298 0.94608 0.95198 0.95480 0.97380 1.00276 1.00559 1.02499 1.05118 1.06154 1.06474 1.07518 1.08259 1.09545 1.11814 1.11939 1.14063 1.15248 1.17155 1.19852 1.21243 1.21888 1.26266 1.30782 1.32714 1.38413 1.40726 1.44469 1.50560 1.55926 1.68327 1.70595 1.77908 22.30235 22.40390 22.42820 22.49470 22.52843 22.55559 22.56167 22.56979 22.60735 22.61456 22.64393 22.69108 22.78324 31.48854 31.53777 41.52193 41.55173 41.58247 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.326794 -0.292053 -0.268583 -0.246232 -0.121723 -0.510098 0.426755 0.284332 0.270758 -0.347608 -0.367408 -0.632532 -0.663953 -0.220117 -0.230495 -0.246972 -0.205161 -0.683525 0.258032 0.262618 0.262193 0.303964 0.225778 0.228262 0.286500 0.281554 0.232772 0.236356 0.224507 0.225733 0.226551 0.235136 0.227918 0.219547 0.217228 0.226759 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 O O O N N C C C C C C C C C C C C C -0.326794 -0.292053 -0.268583 -0.246232 -0.121723 0.010552 0.426755 0.284332 0.270758 -0.085415 -0.063444 0.108009 0.086730 0.004390 -0.004762 -0.020422 0.257893 -0.019991 0.00000 1.90733724e+00 -2.40716848e-01 1.40601163e+00 2.28305783e+02 5.88951932e+00 1.63062304e+02 5.44535128e+00 6.60100323e+00 1.05521453e+02 -8.3193 -6.1221 -0.0002 0.0003 0.0008 6.8991 19.0771 30.0663 44.0896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7754 29.5830 44.0636 50.3072 70.2674 78.9776 93.3331 99.4567 134.3674 146.7376 158.1782 172.0587 210.6604 241.8790 254.5270 258.0410 273.9750 322.4094 350.1953 382.2847 403.9975 408.3641 419.9893 446.0885 512.3692 540.4027 594.4708 613.9252 617.2662 672.4777 696.1890 702.7104 757.8676 767.7937 799.0940 809.7711 816.3929 845.3051 917.5993 924.1676 943.9240 974.5052 986.0400 994.0683 996.8071 1028.6062 1040.1277 1056.8769 1084.0955 1092.7224 1107.7294 1109.7820 1136.4485 1138.1899 1148.2065 1172.4641 1193.8894 1210.2510 1237.6745 1244.7191 1250.2035 1326.3104 1339.7457 1345.7196 1377.3154 1383.8868 1395.3290 1397.5171 1415.5940 1436.3605 1443.7596 1456.1348 1464.8696 1473.8886 1475.7780 1486.0556 1486.3394 1490.1201 1494.7173 1505.2679 1591.5822 1595.5516 1608.9187 1646.8229 2969.9131 2975.6252 2990.3747 3013.0160 3033.0113 3050.1542 3066.0656 3068.9586 3087.7610 3099.9569 3101.3456 3105.9081 3120.9574 3124.6026 3133.3467 3144.1185 3160.5033 3181.7138 2.6430 2.8439 3.4468 3.4997 3.6986 2.8132 4.5355 4.7884 3.3001 1.5476 1.6880 1.9441 3.6775 4.1527 2.9627 1.2884 3.9265 5.7118 3.1718 3.6334 3.2881 3.2241 3.1294 3.1144 3.4855 4.4446 6.0180 6.0387 4.7230 5.2749 4.4628 2.5693 5.0895 1.9100 1.0990 5.9723 3.7983 1.2584 2.5071 1.5760 3.3658 1.4130 2.6119 2.4699 1.7672 2.2575 2.9018 1.4438 1.7789 1.2284 3.0821 2.4317 1.3919 1.4621 2.0042 1.0516 1.1260 1.9413 3.1417 4.9673 1.1299 1.3550 1.7049 1.3744 2.0404 4.9467 1.5543 1.7871 1.2076 1.2058 2.2316 1.0940 1.0423 1.0588 1.0763 1.1053 2.1569 1.1139 1.0878 1.0734 6.5387 6.1410 6.0023 11.1402 1.0368 1.0385 1.0355 1.0583 1.0621 1.1020 1.0947 1.1055 1.0984 1.1020 1.1036 1.0991 1.0975 1.0854 1.0897 1.0945 1.0990 1.0963 0.0005 0.0015 0.0039 0.0052 0.0108 0.0103 0.0233 0.0279 0.0351 0.0196 0.0249 0.0339 0.0962 0.1431 0.1131 0.0505 0.1737 0.3498 0.2292 0.3129 0.3162 0.3168 0.3252 0.3651 0.5391 0.7647 1.2530 1.3410 1.0603 1.4055 1.2744 0.7475 1.7223 0.6634 0.4135 2.3074 1.4916 0.5298 1.2437 0.7931 1.7669 0.7906 1.4962 1.4380 1.0346 1.4072 1.8497 0.9501 1.2318 0.8642 2.2283 1.7646 1.0591 1.1160 1.5568 0.8518 0.9456 1.6753 2.8355 4.5344 1.0405 1.4043 1.8030 1.4665 2.2805 5.5817 1.7829 2.0564 1.4257 1.4658 2.7407 1.3666 1.3177 1.3552 1.3812 1.4381 2.8075 1.4572 1.4319 1.4329 9.7589 9.2112 9.1546 17.8007 5.3880 5.4176 5.4560 5.6607 5.7565 6.0405 6.0635 6.1345 6.1701 6.2391 6.2541 6.2468 6.2987 6.2435 6.3031 6.3747 6.4681 6.5388 0.5507 2.9344 0.6238 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