Gaussian 09 GINC-KIMIK2124 CBGUSER 000036754 EM64L-G09RevD.01 4-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 371.6666999999997 0 1 AuxInfo=1/0/N:26,24,25,19,20,18,16,23,21,15,13,17,9,11,27,22,10,14,12,1,7,8,5,6,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,24.1,25.1,26.1/rA:42ClOO1O1OO1NN2C3C3C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s7s9;s2s8;s10;s3s7s12;s9;s11;s1s15;s16s17;s13;s13;;s2s4s21;s21;s19;s20;s24s25;s5s6s23;s12;s7;s15;s16;s18;s19;s20;s21;s21;s23;s23;s24;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7024.inp" -scrdir="/scratch/" chk=000036754.chk nprocshared=8 mem=31GB #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 000036754 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 35 16 16 16 16 16 14 14 12 12 12 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 0 0 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R41 R42 R43 R44 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 15 15 16 16 17 18 19 19 20 20 21 21 21 21 23 23 23 24 24 25 25 26 17 12 22 14 22 27 42 27 11 14 29 10 12 10 11 15 13 16 14 28 19 20 17 30 18 31 18 32 24 33 25 34 22 23 35 36 27 37 38 26 39 26 40 41 1.7209 1.426 1.3696 1.2325 1.223 1.3559 0.981 1.2242 1.4099 1.3797 1.017 1.289 1.4522 1.4933 1.4039 1.4046 1.4914 1.4029 1.519 1.0983 1.3892 1.3891 1.3943 1.0882 1.3948 1.088 1.3907 1.0869 1.3949 1.0858 1.3949 1.0865 1.5136 1.524 1.0963 1.0968 1.5087 1.0957 1.0955 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 12 27 11 11 14 10 10 10 11 8 8 9 7 7 9 2 2 2 8 8 14 10 10 19 3 3 7 9 9 17 11 11 18 1 1 15 16 16 17 13 13 24 13 13 25 22 22 22 23 23 35 2 2 4 21 21 21 27 27 37 19 19 26 20 20 26 24 24 25 5 5 6 2 5 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 22 42 14 29 29 12 11 15 15 9 13 13 9 16 16 8 14 28 14 28 28 19 20 20 7 12 12 17 30 30 18 31 31 15 18 18 17 32 32 24 33 33 25 34 34 23 35 36 35 36 36 4 21 21 27 37 38 37 38 38 26 39 39 26 40 40 25 41 41 6 23 23 115.7589 111.9247 127.1634 116.4258 116.2687 119.5565 121.9668 118.1972 119.6101 124.7735 116.5312 118.6762 124.3541 116.502 119.1319 114.7226 107.1316 106.6122 106.8868 112.2854 108.9947 119.5779 119.5927 120.8294 121.7982 121.9124 116.1356 120.4681 120.4944 119.0374 120.7335 120.5375 118.6972 120.0488 120.0047 119.9372 119.9388 119.1749 120.8831 119.586 122.5823 117.7798 119.5793 121.733 118.6853 113.1171 107.9756 107.7959 109.8427 109.589 108.3915 125.5406 109.0148 125.4445 111.2792 110.0235 109.9924 108.3212 108.5059 108.6534 120.0008 120.0219 119.9747 120.0063 120.0126 119.9811 119.9982 119.9998 120.0019 123.3465 112.6817 123.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 22 22 22 12 12 42 42 14 14 29 29 11 11 29 29 12 12 10 10 10 11 11 15 15 10 10 15 15 10 10 11 11 8 8 9 9 7 7 9 9 2 2 8 8 28 28 10 10 20 20 10 10 19 19 9 9 30 30 11 11 31 31 1 1 15 15 13 13 33 33 13 13 34 34 23 23 35 35 36 36 22 22 22 35 35 35 36 36 36 21 21 37 37 38 38 19 19 39 39 20 20 40 40 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 12 12 12 22 22 27 27 11 11 11 11 14 14 14 14 10 10 12 12 12 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 26 26 26 26 26 26 26 26 8 14 28 4 21 6 23 9 16 9 16 3 12 3 12 9 13 2 14 28 8 13 8 13 7 16 7 16 17 30 17 30 19 20 19 20 18 31 18 31 3 7 3 7 3 7 24 33 24 33 25 34 25 34 1 18 1 18 17 32 17 32 16 32 16 32 26 39 26 39 26 40 26 40 2 4 2 4 2 4 27 37 38 27 37 38 27 37 38 5 6 5 6 5 6 25 41 25 41 24 41 24 41 61.5363 179.9975 -63.426 -0.0032 -179.8835 -0.3958 -179.358 25.5154 -155.7574 -159.0078 19.7195 -173.1968 11.2304 11.3202 -164.2526 -2.0132 179.6001 -168.9231 72.4778 -46.9956 -43.9588 134.396 141.526 -40.1192 9.2893 -169.4067 -176.2709 5.0331 171.9302 -7.9729 -2.7182 177.3787 148.4948 -31.5299 -29.9948 149.9805 177.1336 -0.7876 -4.0693 178.0095 -14.1582 161.409 109.2732 -75.1595 -129.1508 46.4165 179.9863 -2.6929 0.0114 177.3321 -179.9852 -0.5596 -0.0102 179.4154 -179.5626 -0.6721 0.3419 179.2324 0.7052 -178.648 178.664 -0.6892 -179.4239 -0.082 1.6851 -178.973 -0.0119 179.4076 -177.4603 1.9592 0.0096 179.8943 -179.4335 0.4511 -176.4431 3.6765 61.7864 -118.094 -55.1185 125.0011 177.7023 57.6373 -62.0219 -61.5816 178.3534 58.6943 57.3948 -62.6702 177.6707 179.958 1.0033 -58.9748 122.0705 58.8083 -120.1464 0.0114 179.8972 -179.4084 0.4774 -0.0103 -179.8961 -179.895 0.2193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 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 42 42 42 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= 19306 NPrTT= 99401 LenC2= 15359 LenP2D= 47466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.71D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00137 0.00156 0.00573 0.00620 0.00999 0.01481 0.01742 0.01805 0.01891 0.01916 0.01981 0.02092 0.02104 0.02139 0.02150 0.02155 0.02156 0.02159 0.02164 0.02172 0.02178 0.02184 0.02214 0.02221 0.02255 0.02291 0.02314 0.02567 0.03467 0.03721 0.03869 0.03941 0.04553 0.04825 0.05359 0.05483 0.07577 0.07680 0.09310 0.09439 0.10228 0.12958 0.13239 0.14767 0.15656 0.15939 0.15995 0.16000 0.16000 0.16016 0.16022 0.16044 0.16348 0.16904 0.17969 0.20234 0.21865 0.22002 0.22076 0.22209 0.22404 0.22877 0.23267 0.23504 0.24188 0.24427 0.24697 0.24751 0.24875 0.25001 0.25047 0.25154 0.26117 0.28098 0.28704 0.30454 0.31083 0.31394 0.31630 0.32539 0.33928 0.34019 0.34048 0.34117 0.34183 0.34619 0.35047 0.35057 0.35166 0.35222 0.35261 0.35265 0.35282 0.35461 0.37550 0.40401 0.40973 0.41609 0.41955 0.42324 0.42647 0.43791 0.44778 0.45375 0.45808 0.46199 0.46480 0.46562 0.46882 0.47345 0.49745 0.50373 0.51500 0.52969 0.67323 0.72790 0.89356 0.93936 1.75919 RFO step: Lambda=-1.99938946D-08. 1 2 0.00070879 0.00000025 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A68 A69 A70 A71 A72 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.43843 2.77802 2.64977 2.36475 2.36593 2.64878 1.88203 2.36392 2.68794 2.65886 1.93778 2.49253 2.75134 2.82858 2.70738 2.69024 2.82720 2.68650 2.92058 2.10329 2.68640 2.68640 2.64710 2.06586 2.65537 2.07099 2.66690 2.06631 2.66792 2.06966 2.66208 2.06775 2.86315 2.90642 2.09405 2.08429 2.86210 2.08518 2.09433 2.67132 2.07002 2.67614 2.06999 2.07051 2.01532 1.90575 2.24063 2.04520 1.97718 2.09079 2.13118 2.08438 2.06752 2.16098 2.03910 2.08310 2.14053 2.05212 2.08920 1.89634 1.86242 1.89724 1.93229 1.95727 1.91539 2.12567 2.07973 2.07704 2.12420 2.20221 1.95676 2.10229 2.08222 2.09868 2.11585 2.08261 2.08455 2.08378 2.07817 2.12122 2.06920 2.10752 2.10634 2.10159 2.09603 2.08526 2.10261 2.06608 2.11449 1.95178 1.88276 1.90650 1.91212 1.96151 1.84454 2.15402 1.91975 2.20936 1.95500 1.95775 1.91123 1.90437 1.88461 1.84639 2.09757 2.09000 2.09560 2.09802 2.09103 2.09413 2.08947 2.09660 2.09712 2.12909 1.93819 2.21566 1.47869 -2.72038 -0.65576 0.09694 -3.03361 0.01950 -3.09970 0.76059 -2.43691 -2.61154 0.47414 3.02694 -0.10883 0.10848 -3.02728 -0.05834 3.07851 -2.93757 1.30576 -0.83997 -0.69074 2.45571 2.46634 -0.67039 0.00602 -3.07853 3.13226 0.04772 3.10130 -0.03876 -0.02536 3.11776 2.63081 -0.46872 -0.51531 2.66834 -3.11903 0.04313 -0.03164 3.13053 -0.09261 3.04284 1.96805 -1.17969 -2.14531 0.99014 -3.10504 0.00957 -0.00544 3.10917 3.11275 -0.02372 0.01204 -3.12444 3.13253 -0.01438 -0.01060 3.12567 -0.00787 -3.13242 3.11313 -0.01142 -3.11571 0.00885 0.03119 -3.12743 -0.00466 3.13094 -3.11944 0.01616 -0.00854 3.13263 3.12780 -0.01423 -2.77652 0.37655 1.40294 -1.72717 -0.59400 2.55907 -2.76517 1.36950 -0.67488 -0.67865 -2.82716 1.41164 1.36631 -0.78220 -2.82659 -2.83778 0.32758 -0.65940 2.50596 1.33960 -1.77823 0.00827 -3.13616 -3.12732 0.01145 -0.00169 -3.14045 3.14033 0.00157 -0.00001 0.00000 0.00003 0.00004 0.00003 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00006 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00006 -0.00009 -0.00005 -0.00007 -0.00009 -0.00011 0.00012 0.00015 0.00013 0.00014 0.00017 0.00015 0.00015 0.00018 0.00016 -0.00026 -0.00027 -0.00029 -0.00031 -0.00025 -0.00027 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00005 0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00005 0.00001 -0.00001 0.00010 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00005 -0.00001 0.00007 -0.00002 0.00000 -0.00005 0.00008 -0.00005 -0.00003 0.00007 -0.00002 -0.00005 0.00003 -0.00004 0.00001 -0.00004 0.00006 0.00004 0.00008 -0.00013 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00008 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00004 -0.00067 -0.00057 -0.00051 -0.00009 -0.00011 -0.00006 -0.00011 -0.00033 -0.00031 0.00000 0.00002 0.00038 0.00038 0.00006 0.00007 -0.00002 -0.00014 -0.00001 -0.00009 -0.00006 0.00021 0.00033 0.00016 0.00028 -0.00006 -0.00008 -0.00001 -0.00003 0.00007 0.00009 0.00002 0.00004 -0.00035 -0.00033 -0.00046 -0.00044 0.00000 0.00000 0.00002 0.00002 -0.00018 -0.00019 -0.00016 -0.00016 -0.00026 -0.00027 0.00003 0.00010 0.00002 0.00008 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00008 -0.00009 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00002 0.00048 0.00059 0.00054 0.00046 0.00057 0.00052 0.00052 0.00063 0.00058 -0.00059 -0.00065 -0.00067 -0.00073 -0.00065 -0.00070 0.00000 0.00003 0.00000 0.00003 0.00002 -0.00001 0.00003 0.00000 3.43841 2.77799 2.64981 2.36479 2.36593 2.64880 1.88204 2.36391 2.68793 2.65880 1.93779 2.49252 2.75144 2.82861 2.70738 2.69025 2.82721 2.68651 2.92055 2.10328 2.68643 2.68637 2.64709 2.06586 2.65536 2.07099 2.66692 2.06632 2.66791 2.06966 2.66210 2.06776 2.86316 2.90640 2.09405 2.08428 2.86214 2.08519 2.09431 2.67134 2.07002 2.67612 2.06999 2.07051 2.01527 1.90575 2.24070 2.04518 1.97718 2.09074 2.13126 2.08433 2.06749 2.16105 2.03908 2.08305 2.14056 2.05208 2.08920 1.89630 1.86248 1.89728 1.93237 1.95714 1.91539 2.12565 2.07975 2.07704 2.12418 2.20222 1.95677 2.10233 2.08219 2.09866 2.11586 2.08260 2.08455 2.08378 2.07819 2.12120 2.06920 2.10753 2.10633 2.10158 2.09600 2.08529 2.10262 2.06608 2.11447 1.95172 1.88277 1.90649 1.91213 1.96153 1.84458 2.15399 1.91978 2.20935 1.95500 1.95773 1.91125 1.90429 1.88464 1.84643 2.09758 2.08998 2.09561 2.09802 2.09101 2.09416 2.08946 2.09660 2.09712 2.12911 1.93812 2.21570 1.47802 -2.72095 -0.65627 0.09685 -3.03372 0.01944 -3.09981 0.76026 -2.43722 -2.61154 0.47416 3.02731 -0.10845 0.10854 -3.02722 -0.05836 3.07837 -2.93757 1.30567 -0.84004 -0.69053 2.45605 2.46650 -0.67011 0.00595 -3.07860 3.13225 0.04769 3.10138 -0.03867 -0.02534 3.11780 2.63047 -0.46905 -0.51576 2.66790 -3.11903 0.04313 -0.03162 3.13055 -0.09279 3.04265 1.96789 -1.17985 -2.14557 0.98987 -3.10501 0.00967 -0.00543 3.10925 3.11274 -0.02375 0.01204 -3.12446 3.13250 -0.01439 -0.01065 3.12564 -0.00787 -3.13243 3.11312 -0.01143 -3.11569 0.00888 0.03118 -3.12743 -0.00468 3.13092 -3.11952 0.01607 -0.00856 3.13260 3.12779 -0.01424 -2.77650 0.37655 1.40298 -1.72715 -0.59401 2.55905 -2.76470 1.37009 -0.67434 -0.67820 -2.82659 1.41216 1.36682 -0.78157 -2.82601 -2.83838 0.32693 -0.66008 2.50523 1.33895 -1.77893 0.00827 -3.13613 -3.12731 0.01147 -0.00167 -3.14046 3.14036 0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.003551 0.000709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.261142e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 15 15 16 16 17 18 19 19 20 20 21 21 21 21 23 23 23 24 24 25 25 26 17 12 22 14 22 27 42 27 11 14 29 10 12 10 11 15 13 16 14 28 19 20 17 30 18 31 18 32 24 33 25 34 22 23 35 36 27 37 38 26 39 26 40 41 1.8195 1.4701 1.4022 1.2514 1.252 1.4017 0.9959 1.2509 1.4224 1.407 1.0254 1.319 1.4559 1.4968 1.4327 1.4236 1.4961 1.4216 1.5455 1.113 1.4216 1.4216 1.4008 1.0932 1.4052 1.0959 1.4113 1.0934 1.4118 1.0952 1.4087 1.0942 1.5151 1.538 1.1081 1.103 1.5146 1.1034 1.1083 1.4136 1.0954 1.4161 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 12 27 11 11 14 10 10 10 11 8 8 9 7 7 9 2 2 2 8 8 14 10 10 19 3 3 7 9 9 17 11 11 18 1 1 15 16 16 17 13 13 24 13 13 25 22 22 22 23 23 35 2 2 4 21 21 21 27 27 37 19 19 26 20 20 26 24 24 25 5 5 6 2 5 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 22 42 14 29 29 12 11 15 15 9 13 13 9 16 16 8 14 28 14 28 28 19 20 20 7 12 12 17 30 30 18 31 31 15 18 18 17 32 32 24 33 33 25 34 34 23 35 36 35 36 36 4 21 21 27 37 38 37 38 38 26 39 39 26 40 40 25 41 41 6 23 23 115.4694 109.1916 128.3787 117.1814 113.284 119.7934 122.1078 119.4265 118.46 123.8148 116.8316 119.353 122.6431 117.5777 119.7023 108.6523 106.709 108.7039 110.7123 112.1431 109.7437 121.7919 119.1595 119.0056 121.7075 126.1773 112.1143 120.4525 119.3021 120.2453 121.229 119.3247 119.4359 119.3916 119.0706 121.5371 118.5562 120.7519 120.6846 120.412 120.0935 119.4766 120.4708 118.3774 121.1511 111.8285 107.8744 109.2342 109.5566 112.3865 105.6846 123.4161 109.9936 126.5869 112.013 112.1709 109.5054 109.1122 107.98 105.7904 120.1822 119.7479 120.069 120.2077 119.8073 119.985 119.7176 120.1261 120.1561 121.9879 111.0498 126.948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 22 22 22 12 12 42 42 14 14 29 29 11 11 29 29 12 12 10 10 10 11 11 15 15 10 10 15 15 10 10 11 11 8 8 9 9 7 7 9 9 2 2 8 8 28 28 10 10 20 20 10 10 19 19 9 9 30 30 11 11 31 31 1 1 15 15 13 13 33 33 13 13 34 34 23 23 35 35 36 36 22 22 22 35 35 35 36 36 36 21 21 37 37 38 38 19 19 39 39 20 20 40 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 12 12 12 22 22 27 27 11 11 11 11 14 14 14 14 10 10 12 12 12 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 26 26 26 26 26 26 26 8 14 28 4 21 6 23 9 16 9 16 3 12 3 12 9 13 2 14 28 8 13 8 13 7 16 7 16 17 30 17 30 19 20 19 20 18 31 18 31 3 7 3 7 3 7 24 33 24 33 25 34 25 34 1 18 1 18 17 32 17 32 16 32 16 32 26 39 26 39 26 40 26 40 2 4 2 4 2 4 27 37 38 27 37 38 27 37 38 5 6 5 6 5 6 25 41 25 41 24 41 24 84.7229 -155.8664 -37.5721 5.5544 -173.8128 1.1173 -177.5996 43.5785 -139.6247 -149.6304 27.1664 173.4307 -6.2355 6.2155 -173.4506 -3.3425 176.3854 -168.3101 74.8145 -48.1269 -39.5767 140.7019 141.3109 -38.4105 0.3447 -176.3865 179.4654 2.7342 177.6917 -2.2208 -1.4532 178.6343 150.7345 -26.8557 -29.5249 152.8849 -178.7075 2.4713 -1.8126 179.3661 -5.3061 174.342 112.7607 -67.5911 -122.9172 56.731 -177.9056 0.5485 -0.3118 178.1424 178.3476 -1.3592 0.6896 -179.0173 179.4808 -0.8242 -0.6075 179.0875 -0.4509 -179.4744 178.3691 -0.6544 -178.517 0.5072 1.787 -179.1888 -0.2671 179.3896 -178.7308 0.926 -0.4891 179.4863 179.2095 -0.8151 -159.0829 21.5748 80.3827 -98.9595 -34.0339 146.6239 -158.4329 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.6666999999997 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6.607285 5.120043 1.515112 0.000000 10.427709 3.725037 6.187135 2.899443 2.404912 2.477174 7.247032 5.558871 7.402515 6.669992 7.648087 4.941111 7.500939 6.053101 8.231219 8.692010 9.172510 9.411929 8.912065 7.093410 1.538009 2.528627 0.000000 6.047682 7.161645 7.590225 7.441551 11.944080 10.622032 6.251004 4.816653 4.443138 3.840100 5.606374 6.172008 2.458867 6.647291 4.353872 6.450085 5.413774 6.380336 1.411804 2.825700 8.748705 7.648207 9.813651 0.000000 7.332403 6.213336 7.397861 6.261432 10.106889 8.648798 6.661737 4.227254 5.007853 3.815746 6.268679 5.663752 2.456905 6.549664 5.217691 7.413870 6.550207 7.548717 2.825443 1.408711 7.236580 6.406258 8.196766 2.447143 0.000000 7.062270 7.242243 8.058812 7.384250 11.474713 10.039161 7.031084 5.048776 5.260261 4.337548 6.504937 6.488505 2.842128 7.174015 5.262494 7.494070 6.455775 7.486152 2.449116 2.448960 8.500326 7.566893 9.501026 1.413602 1.416150 0.000000 11.813222 4.917444 7.309937 4.292426 1.401675 1.250935 8.558417 6.700300 8.724963 7.852501 9.024330 6.228551 8.529773 7.299228 9.568226 10.126494 10.577535 10.863137 9.951325 7.931249 2.530921 3.840174 1.514558 10.730077 8.888987 10.257399 0.000000 6.099828 2.109328 3.216250 2.395553 7.316116 6.849794 2.703072 2.140132 2.723867 2.683812 2.741164 1.113011 4.097987 2.188508 3.735986 3.792613 4.530303 4.584349 5.203297 4.684067 4.020945 2.550131 4.932112 6.498526 6.087893 6.876352 6.346812 0.000000 6.554516 4.451307 2.475476 5.942574 10.353058 9.611931 1.025429 3.943200 3.358752 3.938376 2.099355 3.368823 5.172067 2.042500 4.521803 2.621433 4.763139 4.006460 5.566275 6.283862 6.798545 5.645472 8.010025 6.905829 7.495155 7.769533 9.301502 3.633432 0.000000 2.915766 5.877880 6.524606 5.457547 10.544837 9.917692 4.674390 3.896517 2.178329 2.717073 3.445725 4.611431 2.761844 5.288129 1.093203 3.909361 2.167941 3.441537 2.795771 3.767812 7.551893 6.112754 8.313235 3.804471 4.560220 4.579184 9.575534 4.256220 5.480273 0.000000 4.957366 5.941488 4.624912 6.668516 11.423028 11.046973 2.635048 5.198813 3.458203 4.738032 2.179033 4.661067 5.915446 3.887791 3.912054 1.095921 3.415938 2.165440 6.047430 7.206363 8.153860 6.798441 9.095050 7.400942 8.371152 8.460815 10.532968 4.333194 2.425637 5.005224 0.000000 2.926463 7.498916 6.819966 7.568101 12.577073 12.350102 4.609136 6.312992 3.954041 5.449446 3.455801 6.112649 6.278501 5.840278 3.443148 2.177466 2.182261 1.093446 6.097308 7.598995 9.541768 8.060267 10.291757 7.278286 8.570240 8.434213 11.766346 5.530225 4.715866 4.341719 2.502920 0.000000 4.619102 6.320806 6.237925 6.796062 11.722514 10.624198 4.486472 3.998821 2.747034 2.777915 3.686913 5.049480 2.186715 5.217348 2.728373 4.368555 3.615385 4.352353 1.095214 3.445943 8.299820 7.005872 9.414687 2.171263 3.920420 3.437289 10.547144 5.255046 5.049855 2.686976 5.287716 5.251136 0.000000 7.188110 4.149260 5.789497 4.155936 8.078856 6.723614 5.411854 2.525155 4.103867 2.692755 5.226754 3.821341 2.167202 4.968112 4.685940 6.521474 6.083100 6.897457 3.433361 1.094206 5.075985 4.228870 6.059198 3.919684 2.185520 3.447886 6.849630 4.266513 6.346964 4.280361 7.403130 7.977100 4.340371 0.000000 10.156785 2.799085 5.239862 3.036572 4.007015 2.519800 6.436851 4.342361 6.627144 5.573754 6.976134 4.101676 6.204268 5.165232 7.631161 8.236198 8.763802 9.061341 7.608459 5.657507 1.108126 2.134044 2.175869 8.401372 6.687178 8.004854 2.629256 4.553456 7.207088 7.674960 8.703765 10.054905 8.207169 4.612747 0.000000 10.345777 2.471053 4.422202 3.276073 4.097441 3.244354 5.986075 4.702981 6.755122 5.980633 6.742533 3.928169 6.937044 4.627530 7.876293 7.875408 8.827134 8.855346 8.296139 6.713192 1.102956 2.147814 2.207738 9.282447 7.900395 9.113560 2.968087 4.319091 6.599394 8.150861 8.135775 9.765793 8.699150 5.768544 1.762182 0.000000 10.585042 4.053633 6.253242 3.259312 2.510658 3.266363 7.346303 6.064816 7.694769 7.147545 7.776164 5.215870 8.127854 6.183957 8.515900 8.695707 9.324486 9.436690 9.512527 7.871798 2.205422 2.964259 1.103428 10.507994 9.048321 10.305242 2.146115 5.070973 8.037904 8.700425 8.996559 10.241838 9.915794 6.882701 3.093724 2.498777 0.000000 9.856346 3.997154 6.614849 2.505840 2.785795 3.057696 7.339904 5.458130 7.132238 6.429029 7.534988 4.984229 7.175765 6.273563 7.797916 8.543605 8.742108 9.112909 8.572464 6.727654 2.175320 2.623554 1.108273 9.430860 7.790357 9.088899 2.135050 4.816016 8.184158 7.774765 9.048087 9.987574 9.107901 5.709268 2.651359 3.094749 1.763908 0.000000 6.155972 8.137033 8.346190 8.456262 13.029924 11.712489 6.867935 5.773292 5.098752 4.721071 6.163028 7.075756 3.448872 7.415702 4.858455 6.837104 5.713490 6.650736 2.174351 3.921050 9.806134 8.676794 10.882487 1.095406 3.441271 2.179423 11.818131 7.374177 7.421923 4.349670 7.754530 7.445514 2.494297 5.014964 9.476154 10.311881 11.553898 10.497261 0.000000 8.267732 6.612798 8.039459 6.540222 9.890388 8.346921 7.526512 4.888016 5.956774 4.687467 7.209751 6.278381 3.447378 7.264373 6.185920 8.396337 7.533962 8.551478 3.920829 2.172195 7.297897 6.656042 8.167736 3.440316 1.095389 2.180801 8.690508 6.724035 8.380783 5.486902 9.346051 9.580527 5.015802 2.519316 6.625276 8.013253 9.099319 7.745575 4.347604 0.000000 7.839156 8.264123 9.096609 8.364889 12.256595 10.760821 8.099970 6.116664 6.330619 5.433159 7.571336 7.563071 3.937790 8.244120 6.252648 8.520957 7.387502 8.452657 3.441959 3.441479 9.410505 8.549088 10.377163 2.180250 2.182867 1.095665 11.046924 7.959263 8.812027 5.514927 9.487330 9.363153 4.340851 4.355775 8.846278 10.042082 11.223919 9.945092 2.512391 2.514014 0.000000 13.503021 6.856891 9.170949 6.066782 0.995928 2.394844 10.466407 8.650298 10.615745 9.774160 10.914455 8.160378 10.411785 9.210698 11.388891 11.961272 12.358734 12.655034 11.830980 9.741598 4.477859 5.752672 3.272022 12.556649 10.611248 12.003171 1.968338 8.202672 11.188741 11.355294 12.342890 13.518222 12.453402 8.652299 4.556683 4.776274 3.470977 3.646688 13.649294 10.307766 12.733062 0.000000 0.2254972 0.0846739 0.0746446 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= 282 282 282 282 282 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 99401 LenC2= 15298 LenP2D= 47015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.30D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 279 280 280 281 281 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1676.55977792275 -1676.35056427191 0.209213650846 -1676.90429202657 -0.553727754662 -1676.87583043273 0.028461593838 -1677.01791681109 -0.142086378357 -1677.09086876061 -0.072951949522 -1677.09242075858 -0.001551997972 -1677.09289815829 -0.000477399705 -1677.09295335495 -0.000055196660 -1677.09295687141 -0.000003516466 -1677.09309324495 -0.000136373539 -1677.09309313130 0.000000113652 -1677.09309359331 -0.000000462012 -1677.09309378760 -0.000000194290 -1677.09309384308 -0.000000055480 -1677.09309384473 -0.000000001651 -1677.09309384501 -0.000000000280 -1677.09309384501 0.000000000007 -1677.09309384501 -0.000000000009 -1677.09309385 19 1.671839701210e+03 -8.858907505345e+03 3.048567195497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296689. IVT= 307538 IEndB= 307538 NGot= 4160749568 MDV= 3028204540 LenX= 3028204540 LenY= 3028109235 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45706172e+00 -2.67896533e-01 6.93007523e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 8 8 8 7 7 6 6 6 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 -0.028930680 0.007486385 0.033701941 0.003043255 -0.001053858 -0.017394013 0.015277446 -0.010590678 -0.031052233 -0.021560855 0.017300531 0.032934027 0.004955108 0.016296801 0.026361398 0.021404231 -0.021415974 -0.034431132 -0.013772095 0.009011154 0.008481428 0.034748116 0.002397432 -0.009831008 0.007590924 0.019522175 -0.000076201 -0.016743768 0.004162588 0.004712209 0.004088477 -0.015467255 -0.006567220 -0.026289712 -0.001942803 0.009635254 0.008644401 -0.030233079 0.006685846 0.010085792 -0.006380734 0.003965195 -0.004558210 0.001483872 0.006104165 -0.005670661 -0.007181489 0.004838222 0.021603091 0.002503800 -0.017766196 -0.005109231 -0.015417393 -0.006976041 -0.019522084 0.002482907 -0.006423883 0.014442969 0.015377606 0.003771415 -0.000563403 -0.001261903 0.001218556 0.035737349 -0.002667516 -0.013719158 -0.001422006 0.000062113 0.001747359 -0.010716018 0.001442847 -0.003204676 0.007171316 0.007102811 0.001215674 -0.006506752 0.012454820 -0.000859748 -0.029866988 0.004372027 0.005093868 -0.005677587 -0.002758933 0.010035023 0.001052436 -0.002108904 -0.007232797 0.000879908 0.004348619 -0.000645534 0.000946612 -0.004594588 -0.003025098 -0.004359934 -0.002491477 0.001869503 -0.000510118 -0.007074415 0.000975253 0.004386118 -0.006249621 0.000443290 0.001545860 -0.002908544 -0.006704803 0.002088628 -0.004101067 -0.006285987 -0.001900476 0.002733057 0.007463865 -0.001613126 0.005457029 0.005626179 -0.006168195 0.000589080 -0.001614116 0.003693256 0.004992475 0.001155125 -0.002885089 0.006199512 -0.000273647 0.010961697 -0.001879410 -0.003951308 0.035737349 0.012338824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1677.12023501625 -1677.12024482590 -0.000009809651 -1677.12024475906 0.000000066842 -1677.12024488194 -0.000000122878 -1677.12024490565 -0.000000023706 -1677.12024491183 -0.000000006181 -1677.12024491193 -0.000000000103 -1677.12024491195 -0.000000000022 -1677.12024491 8 1.670173254963e+03 -8.779153813450e+03 3.009660024653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296689. IVT= 307538 IEndB= 307538 NGot= 4160749568 MDV= 3028204540 LenX= 3028204540 LenY= 3028109235 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720883 -18.815882 -18.813649 -18.773217 -18.771368 -18.766813 -14.067306 -14.019867 -10.044760 -10.039205 -10.033450 -10.010043 -9.994727 -9.990292 -9.979879 -9.959364 -9.951042 -9.949284 -9.947539 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0.855690 0.863115 0.873443 0.880494 0.897452 0.901589 0.910499 0.914934 0.928488 0.934863 0.941112 0.945901 0.956840 0.965367 0.983605 0.994428 1.000538 1.005033 1.032524 1.048140 1.073302 1.086754 1.105187 1.108339 1.120080 1.125936 1.155363 1.166015 1.189502 1.191555 1.213062 1.241297 1.263666 1.288510 1.304007 1.339021 1.386004 1.403441 1.456474 1.479393 1.490363 1.558114 1.646925 1.672820 1.686693 1.777808 5.859185 5.891476 5.893533 8.802612 22.239200 22.344529 22.389784 22.415993 22.432834 22.497419 22.534564 22.543278 22.546451 22.566424 22.584625 22.613920 22.648097 22.651451 22.661890 22.672671 22.687483 22.748919 22.765291 31.476889 31.546702 41.443747 41.512115 41.519286 41.521707 41.549647 217.706586 137.016874 29.116138 29.114513 29.117255 29.116970 29.117059 22.044375 22.044827 15.958140 15.957256 15.956460 15.957687 15.955481 15.956014 15.953864 15.953127 15.954612 15.954282 15.953144 15.953658 15.955845 15.954238 15.955458 15.955977 15.955752 15.955554 15.954284 21.398168 20.478983 20.497675 20.497756 2.443493 2.508804 2.486109 2.780183 2.855639 1.989857 2.027847 1.906220 1.624559 2.217990 1.554632 1.635573 1.742019 1.956688 1.631480 1.781450 1.689338 1.684962 1.588915 1.810019 1.546386 1.615638 1.751682 1.431172 1.675427 1.430863 1.314933 1.240635 1.639487 1.510448 1.463939 1.313720 1.566167 1.562940 1.349498 2.105527 1.988521 1.426646 1.411089 1.698224 1.785454 1.443727 1.411935 1.915262 1.900949 1.429474 1.595065 1.474472 1.190353 1.841154 1.918785 1.571909 1.659206 1.457551 1.767567 1.490303 1.556613 2.394548 2.404035 2.118313 2.230352 1.454381 1.915923 2.268730 1.227299 2.278087 1.994787 1.816000 1.904245 1.637544 1.704456 1.532381 2.231487 2.197536 1.556189 2.054303 2.635407 1.745833 1.733150 1.607548 1.972246 1.867165 1.553768 1.323305 1.485993 1.762481 1.496219 1.208998 1.312475 1.359764 2.104718 1.359099 1.241216 1.833149 1.856562 1.545498 1.672780 1.299072 1.422433 1.899441 1.250484 1.979605 1.931615 1.984173 1.407445 1.218000 1.622491 1.987375 1.643238 1.194699 1.697897 1.292844 1.611631 1.427706 1.521223 1.383869 1.420596 1.574536 1.410761 1.412618 1.562043 1.501063 2.038751 1.880904 1.676452 1.805704 1.745222 1.461494 1.709685 1.792500 1.755925 1.834958 1.712552 1.753159 1.857630 1.725896 1.666325 1.963701 1.833620 1.821526 1.870366 1.751370 1.871751 1.741988 2.096378 2.020352 1.815961 2.167223 2.076884 2.029248 1.879002 2.196855 1.906041 2.070970 1.967496 2.084720 2.139739 2.947608 2.334541 2.620006 2.004767 2.571689 2.789632 2.408490 2.488513 2.355384 2.400297 2.694107 1.942852 2.250175 2.320690 2.643868 2.214689 2.204066 2.496535 2.423820 3.157266 2.697406 2.374996 2.297026 2.367437 2.369847 2.497725 2.529602 2.698156 2.532317 2.633196 2.541704 2.393387 2.640049 2.736416 2.508373 2.696214 2.704921 2.574678 2.682618 2.612429 2.487876 2.830123 2.513820 2.522199 2.732243 2.768827 2.679030 2.902197 2.893265 2.878677 2.787028 2.831396 2.809317 2.839941 2.873972 2.928447 2.981745 2.847562 2.968024 2.851385 2.773246 2.841182 3.088712 2.796323 3.279786 2.885298 2.912265 2.690353 2.679158 2.864304 2.857164 2.701290 2.816269 3.125007 3.069408 2.769620 2.844370 2.823618 2.733554 3.003551 3.227952 3.610104 3.462446 3.668321 4.754492 5.124799 5.182856 5.087054 5.309439 16.518123 16.523484 16.569867 34.868620 57.411145 57.406752 57.405415 57.403035 57.408889 57.409282 57.406148 57.394291 57.404797 57.403657 57.401865 57.403829 57.377720 57.402654 57.398619 57.397703 57.388873 57.383878 57.380789 80.072620 80.068349 105.855094 105.846647 105.845612 105.844584 105.841021 561.936928 1.670173254963D+03 PT17733.800S Thu May 4 21:46:36 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O O O N N C C C 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 0.011472 -0.206875 -0.171508 -0.208627 -0.392393 -0.219492 -0.417165 -0.016583 0.233193 -0.003923 0.341302 -0.233924 0.337570 0.054360 -0.331899 -0.426814 -0.207891 -0.196479 -0.381942 -0.384472 -0.507605 0.237994 -0.478862 -0.241704 -0.232946 -0.242237 0.168290 0.270949 0.338195 0.302538 0.245327 0.262431 0.261814 0.282338 0.270318 0.262766 0.262587 0.267756 0.236242 0.237483 0.237744 0.380673 0.00000 -18.76681 -14.06731 -14.01987 -10.04476 -10.03921 -10.03345 -10.01004 -9.99473 -9.99029 -9.97988 -9.95936 -9.95104 -9.94928 -9.94754 -9.93286 -9.92556 -9.92285 -9.92232 -9.92162 -9.92016 -9.91825 -9.91627 -9.19985 -7.02574 -7.01183 -7.01145 -1.02334 -1.02224 -0.98349 -0.94481 -0.94216 -0.90131 -0.87009 -0.83247 -0.79194 -0.78241 -0.74563 -0.73429 -0.71332 -0.69717 -0.68834 -0.67995 -0.64558 -0.62644 -0.59509 -0.58155 -0.56874 -0.55789 -0.54329 -0.53318 -0.52048 -0.50226 -0.48296 -0.47803 -0.47404 -0.46187 -0.45120 -0.44945 -0.44457 -0.42740 -0.42297 -0.42220 -0.41553 -0.40971 -0.40293 -0.39763 -0.39306 -0.38736 -0.38470 -0.37940 -0.37253 -0.37053 -0.36659 -0.35741 -0.34807 -0.34333 -0.33711 -0.32876 -0.32193 -0.31713 -0.31423 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74384 1.22401 0.97472 1.01013 1.09017 0.92803 1.79455 1.80260 1.79027 0.22815 0.22724 0.22845 0.81690 0.92225 0.76268 0.81270 0.95091 0.73022 1.13243 0.85919 0.95450 0.91006 1.00420 1.24149 1.16737 0.19606 0.43985 0.33165 1.13255 0.85913 0.98078 0.85074 1.21516 1.09455 1.05909 0.36279 0.35288 0.27152 1.13254 0.85915 0.97658 0.85744 1.26212 1.03767 1.07705 0.40325 0.38558 0.25247 1.13238 0.85936 0.95572 0.88911 1.02147 1.22009 1.20023 0.23748 0.45782 0.43999 1.13255 0.85916 0.97803 0.85289 1.27150 1.03889 1.06313 0.44295 0.29086 0.30729 1.15915 0.83108 0.82252 0.76048 0.98489 1.09358 1.03979 0.14833 0.36930 0.23132 1.15980 0.83020 0.88468 0.79407 0.98439 1.01260 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1.17420 0.81421 0.72363 0.66514 0.83824 0.95674 0.90657 0.08484 0.22943 0.12708 1.17469 0.81394 0.81068 0.24478 0.89672 0.71483 0.81082 0.03247 0.15773 0.06664 1.17420 0.81425 0.72607 0.63953 0.86308 0.92643 0.91038 0.09093 0.20049 0.13399 1.17441 0.81414 0.75507 0.52472 0.93672 0.91162 0.75859 0.14999 -0.03514 0.24289 1.17441 0.81412 0.75519 0.53306 0.91852 0.93428 0.75288 0.01107 0.09649 0.23772 1.17444 0.81414 0.75777 0.53860 0.91314 0.93830 0.74370 0.00078 0.11987 0.23321 1.17472 0.81398 0.81233 0.23569 0.85260 0.79567 0.76429 0.10648 0.14274 0.10729 0.50185 0.21692 0.48777 0.17713 0.50877 0.19088 0.51241 0.23973 0.51022 0.22464 0.51561 0.23073 0.51102 0.21729 0.49878 0.21938 0.50634 0.22501 0.50658 0.23206 0.49938 0.21569 0.51549 0.25241 0.51520 0.25150 0.51530 0.25065 0.47269 0.14852 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O O O N N C C C 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 -0.037825 -0.236801 -0.179169 -0.243838 -0.413641 -0.237247 -0.440445 -0.027218 0.222451 0.004665 0.318465 -0.228036 0.303731 0.093251 -0.322460 -0.399033 -0.145815 -0.208539 -0.365153 -0.364172 -0.520072 0.276705 -0.479355 -0.233005 -0.227744 -0.233945 0.194209 0.281231 0.335097 0.300348 0.247853 0.265134 0.253656 0.271693 0.281838 0.268648 0.261366 0.284938 0.232094 0.233293 0.234049 0.378796 0.00000 -1.41667211e+00 -4.64257877e-01 4.61552134e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6008 -1.1800 1.1731 3.9667 -142.8187 -141.2633 -179.9051 4.1870 16.3944 0.3297 11.8437 13.3991 -25.2428 4.1870 16.3944 0.3297 234.0934 21.2040 -64.3013 -57.9793 -7.0353 3.4970 22.5658 15.8147 -23.3644 9.5247 -10937.4657 -3535.4829 -2042.3563 -161.3384 866.6329 -132.2291 134.7160 251.7649 198.3137 -2633.4097 -2563.0670 -1069.4060 216.1796 181.7445 29.7537 0 -1677.1202449 9.772E-9 1.609E-5 8.805487,9.9618878,-18.7673747,3.1129166,12.1888492,0.2451143 C01 [X(C19H15Cl1N2O5)] -1.4166721 -0.4642579 0.4615521 @ 0.000008500 -0.000004201 -0.000006032 -0.000030527 -0.000002005 -0.000014833 0.000018676 -0.000009299 -0.000033335 -0.000014482 -0.000000057 0.000031057 -0.000004129 -0.000012033 0.000006972 0.000007929 0.000018173 -0.000023133 0.000046948 0.000021370 0.000010355 -0.000011401 0.000046289 0.000002419 -0.000010848 0.000004277 0.000002139 0.000009972 0.000029210 -0.000022623 -0.000012514 -0.000013611 -0.000007560 0.000022969 -0.000037158 -0.000001179 0.000027382 -0.000042725 0.000018343 -0.000056810 -0.000011352 0.000029896 0.000003910 -0.000018491 -0.000010705 0.000004761 0.000003967 -0.000005485 -0.000020912 0.000009562 0.000022158 0.000010468 -0.000005854 -0.000010941 -0.000040454 0.000029741 -0.000012690 -0.000002410 0.000022691 0.000002183 -0.000004497 0.000007596 -0.000006136 0.000046644 0.000003795 -0.000024479 -0.000007244 -0.000010727 0.000013121 0.000008860 -0.000013422 0.000006553 -0.000009260 0.000002400 0.000001081 0.000010321 0.000005222 0.000004276 -0.000002937 -0.000003863 0.000032481 -0.000007531 -0.000001252 -0.000009379 -0.000000702 -0.000003739 -0.000007007 -0.000005187 0.000003750 -0.000003929 -0.000001275 0.000001507 -0.000004228 -0.000005577 0.000001944 -0.000003948 0.000005971 -0.000008193 0.000011027 0.000002112 -0.000007242 0.000005434 0.000007627 0.000000597 0.000010965 0.000003181 -0.000004776 0.000009790 0.000000065 -0.000004002 -0.000010890 -0.000008291 0.000002594 -0.000010122 -0.000000636 -0.000001547 0.000000550 0.000004527 -0.000002447 0.000006522 -0.000000523 -0.000000141 0.000006088 0.000007326 0.000003450 -0.000004775 371.6666999999997 AuxInfo=1/0/N:26,24,25,19,20,18,16,23,21,15,13,17,9,11,27,22,10,14,12,1,7,8,5,6,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,24.1,25.1,26.1/rA:42ClOO1O1OO1NN2C3C3C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s7s9;s2s8;s10;s3s7s12;s9;s11;s1s15;s16s17;s13;s13;;s2s4s21;s21;s19;s20;s24s25;s5s6s23;s12;s7;s15;s16;s18;s19;s20;s21;s21;s23;s23;s24;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000036754 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H15ClN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.6666999999997 0 1 AuxInfo=1/0/N:26,24,25,19,20,18,16,23,21,15,13,17,9,11,27,22,10,14,12,1,7,8,5,6,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,24.1,25.1,26.1/rA:42ClOO1O1OO1NN2C3C3C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s7s9;s2s8;s10;s3s7s12;s9;s11;s1s15;s16s17;s13;s13;;s2s4s21;s21;s19;s20;s24s25;s5s6s23;s12;s7;s15;s16;s18;s19;s20;s21;s21;s23;s23;s24;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-404.inp" -scrdir="/scratch/" chk=000036754-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036754 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 35 16 16 16 16 16 14 14 12 12 12 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 0 0 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000051 0.092180 0.026686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.106050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2422.2002741089 308 720 308 100 100 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.6666999999997 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7.568101 12.577074 12.350103 4.609136 6.312993 3.954042 5.449447 3.455802 6.112650 6.278502 5.840278 3.443148 2.177467 2.182261 1.093447 6.097308 7.598996 9.541769 8.060268 10.291758 7.278287 8.570240 8.434213 11.766347 5.530226 4.715867 4.341720 2.502920 0.000000 4.619102 6.320806 6.237925 6.796062 11.722515 10.624198 4.486473 3.998821 2.747034 2.777915 3.686913 5.049480 2.186715 5.217348 2.728374 4.368555 3.615386 4.352353 1.095214 3.445943 8.299820 7.005872 9.414687 2.171263 3.920419 3.437288 10.547144 5.255046 5.049855 2.686976 5.287716 5.251137 0.000000 7.188110 4.149261 5.789497 4.155936 8.078856 6.723614 5.411855 2.525155 4.103867 2.692755 5.226755 3.821342 2.167202 4.968113 4.685940 6.521474 6.083100 6.897458 3.433361 1.094206 5.075985 4.228870 6.059197 3.919684 2.185520 3.447885 6.849630 4.266513 6.346964 4.280361 7.403131 7.977101 4.340371 0.000000 10.156786 2.799085 5.239862 3.036572 4.007015 2.519799 6.436852 4.342361 6.627144 5.573754 6.976134 4.101676 6.204268 5.165232 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8.742107 9.112909 8.572464 6.727653 2.175320 2.623554 1.108273 9.430860 7.790357 9.088898 2.135051 4.816015 8.184157 7.774765 9.048087 9.987574 9.107901 5.709268 2.651360 3.094749 1.763909 0.000000 6.155972 8.137033 8.346189 8.456262 13.029924 11.712488 6.867935 5.773292 5.098751 4.721071 6.163028 7.075756 3.448872 7.415702 4.858455 6.837104 5.713491 6.650736 2.174351 3.921051 9.806133 8.676794 10.882486 1.095406 3.441271 2.179423 11.818131 7.374177 7.421922 4.349669 7.754530 7.445515 2.494296 5.014964 9.476153 10.311881 11.553898 10.497261 0.000000 8.267732 6.612798 8.039459 6.540222 9.890388 8.346921 7.526513 4.888016 5.956774 4.687466 7.209751 6.278381 3.447378 7.264374 6.185920 8.396337 7.533962 8.551478 3.920829 2.172195 7.297897 6.656042 8.167736 3.440316 1.095389 2.180801 8.690507 6.724034 8.380782 5.486902 9.346051 9.580527 5.015801 2.519316 6.625276 8.013253 9.099319 7.745575 4.347604 0.000000 7.839156 8.264122 9.096609 8.364889 12.256594 10.760821 8.099971 6.116663 6.330619 5.433159 7.571336 7.563072 3.937790 8.244120 6.252649 8.520957 7.387502 8.452657 3.441959 3.441479 9.410505 8.549087 10.377163 2.180250 2.182866 1.095665 11.046924 7.959262 8.812027 5.514927 9.487330 9.363154 4.340851 4.355774 8.846278 10.042082 11.223919 9.945091 2.512391 2.514014 0.000000 13.503022 6.856891 9.170949 6.066782 0.995928 2.394843 10.466407 8.650298 10.615745 9.774159 10.914455 8.160378 10.411785 9.210698 11.388891 11.961272 12.358734 12.655034 11.830980 9.741598 4.477859 5.752671 3.272021 12.556649 10.611248 12.003170 1.968338 8.202672 11.188741 11.355294 12.342890 13.518222 12.453402 8.652298 4.556683 4.776273 3.470977 3.646689 13.649293 10.307765 12.733061 0.000000 C19H15ClN2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.6666999999997 AuxInfo=1/0/N:26,24,25,19,20,18,16,23,21,15,13,17,9,11,27,22,10,14,12,1,7,8,5,6,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,24.1,25.1,26.1/rA:42ClOO1O1OO1NN2C3C3C3CC3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s7s9;s2s8;s10;s3s7s12;s9;s11;s1s15;s16s17;s13;s13;;s2s4s21;s21;s19;s20;s24s25;s5s6s23;s12;s7;s15;s16;s18;s19;s20;s21;s21;s23;s23;s24;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2254972 0.0846739 0.0746446 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= 19306 NPrTT= 99401 LenC2= 15298 LenP2D= 47015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.30D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 279 280 280 280 280 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1676.61271155554 -1676.28879113203 0.323920423509 -1676.87393311833 -0.585141986299 -1676.98213401272 -0.108200894396 -1677.10502848990 -0.122894477176 -1677.11620163349 -0.011173143594 -1677.11951155927 -0.003309925773 -1677.11985110090 -0.000339541638 -1677.11991388577 -0.000062784865 -1677.11992508571 -0.000011199941 -1677.12028893344 -0.000363847730 -1677.12029412941 -0.000005195974 -1677.12029016598 0.000003963438 -1677.12029543155 -0.000005265571 -1677.12029563547 -0.000000203919 -1677.12029563913 -0.000000003663 -1677.12029563965 -0.000000000518 -1677.12029563971 -0.000000000060 -1677.12029563973 -0.000000000026 -1677.12029564 19 1.670173100819e+03 -8.779153264996e+03 3.009659594429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 6.20D+02 1.01D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 2.72D+02 2.55D+00. 126 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 9.41D-01 1.57D-01. 126 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 1.05D-03 2.88D-03. 112 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 2.72D-07 3.06D-05. 22 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 2.68D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 5.44D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 641 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.418 3.182 268.102 -38.552 14.943 187.846 555.848 0.834 488.985 -120.019 45.607 389.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6357.800S Thu May 4 22:13:24 2017 -100.72089 -18.81589 -18.81365 -18.77322 -18.77139 -18.76681 -14.06731 -14.01987 -10.04476 -10.03923 -10.03345 -10.01004 -9.99474 -9.99029 -9.97988 -9.95938 -9.95105 -9.94929 -9.94755 -9.93284 -9.92557 -9.92284 -9.92233 -9.92161 -9.92015 -9.91824 -9.91626 -9.19986 -7.02575 -7.01184 -7.01145 -1.02335 -1.02224 -0.98350 -0.94482 -0.94216 -0.90131 -0.87010 -0.83248 -0.79193 -0.78242 -0.74563 -0.73429 -0.71332 -0.69717 -0.68833 -0.67995 -0.64559 -0.62645 -0.59509 -0.58155 -0.56874 -0.55789 -0.54329 -0.53318 -0.52048 -0.50227 -0.48296 -0.47802 -0.47404 -0.46187 -0.45120 -0.44945 -0.44457 -0.42740 -0.42297 -0.42220 -0.41553 -0.40971 -0.40294 -0.39764 -0.39307 -0.38736 -0.38470 -0.37941 -0.37254 -0.37053 -0.36659 -0.35741 -0.34806 -0.34333 -0.33711 -0.32876 -0.32194 -0.31713 -0.31423 -0.31298 -0.30465 -0.28673 -0.28180 -0.27685 -0.27300 -0.26631 -0.24887 -0.24153 -0.24001 -0.23693 -0.23200 -0.22437 -0.22156 -0.10834 -0.08159 -0.07203 -0.05980 -0.05208 -0.04886 -0.04244 -0.03327 -0.00992 0.03247 0.03776 0.05917 0.06593 0.08101 0.08819 0.09174 0.09576 0.10410 0.11052 0.11675 0.12275 0.12581 0.12596 0.13060 0.13468 0.13788 0.14219 0.14802 0.15923 0.16641 0.17094 0.17475 0.17584 0.18405 0.18635 0.19166 0.19682 0.20359 0.20742 0.21191 0.21381 0.22524 0.23658 0.24111 0.24515 0.25269 0.25430 0.26245 0.26786 0.27448 0.27624 0.27951 0.28166 0.28923 0.29525 0.30462 0.31232 0.31877 0.32144 0.32305 0.32745 0.33533 0.33976 0.34353 0.34814 0.35215 0.35635 0.36192 0.36604 0.36904 0.37105 0.37797 0.38081 0.38504 0.39023 0.39142 0.39578 0.39720 0.40361 0.41090 0.41374 0.42174 0.42988 0.43306 0.43837 0.44560 0.45464 0.46388 0.46928 0.48178 0.48502 0.49204 0.49260 0.49676 0.51168 0.51838 0.52619 0.53699 0.54759 0.56636 0.57171 0.58442 0.59307 0.59686 0.59927 0.60669 0.60985 0.61674 0.62829 0.63809 0.64383 0.65135 0.65642 0.66376 0.66981 0.68231 0.69038 0.70322 0.71537 0.72129 0.72342 0.74818 0.76104 0.76626 0.77355 0.78622 0.79774 0.80399 0.82178 0.83823 0.84949 0.85568 0.86311 0.87344 0.88051 0.89746 0.90159 0.91049 0.91493 0.92848 0.93486 0.94110 0.94590 0.95685 0.96537 0.98358 0.99444 1.00053 1.00503 1.03252 1.04812 1.07329 1.08674 1.10518 1.10833 1.12006 1.12592 1.15535 1.16598 1.18947 1.19155 1.21305 1.24129 1.26367 1.28846 1.30398 1.33904 1.38599 1.40340 1.45645 1.47940 1.49036 1.55811 1.64692 1.67281 1.68665 1.77780 5.85921 5.89146 5.89352 8.80262 22.23920 22.34452 22.38979 22.41598 22.43284 22.49742 22.53456 22.54328 22.54646 22.56642 22.58462 22.61393 22.64809 22.65144 22.66188 22.67268 22.68749 22.74891 22.76530 31.47688 31.54669 41.44374 41.51211 41.51928 41.52170 41.54964 217.70658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O O O N N C C C 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 -0.037811 -0.236680 -0.179180 -0.243661 -0.413655 -0.237256 -0.440305 -0.027210 0.222691 0.004760 0.318196 -0.227992 0.303676 0.093168 -0.322584 -0.399140 -0.145871 -0.208353 -0.365127 -0.364145 -0.520118 0.276314 -0.479390 -0.233007 -0.227778 -0.233926 0.194267 0.281266 0.335104 0.300373 0.247902 0.265109 0.253639 0.271643 0.281869 0.268663 0.261381 0.284953 0.232080 0.233307 0.234032 0.378798 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 22 23 24 25 26 27 Cl O O O O O N N C C C C C C C C C C C C C C C C C C C -0.037811 -0.236680 -0.179180 -0.243661 -0.034856 -0.237256 -0.105201 -0.027210 0.222691 0.004760 0.318196 0.053275 0.303676 0.093168 -0.022211 -0.151238 -0.145871 0.056756 -0.111489 -0.092502 0.030414 0.276314 0.066945 -0.000928 0.005528 0.000106 0.194267 0.00000 -1.45346029e+00 -4.53908172e-01 3.41249104e-01 3.10418220e+02 3.18170595e+00 2.68101907e+02 -3.85521925e+01 1.49433818e+01 1.87845674e+02 -5.7019 0.0016 0.0019 0.0021 1.5419 5.7446 9.0934 21.3565 21.7200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7861 21.3419 21.7010 35.8364 46.1562 54.6332 65.1705 68.1983 71.2496 83.8301 103.9859 128.6724 150.6727 173.1253 194.4582 207.5306 221.1489 261.8808 278.5796 296.1368 307.9357 314.3832 337.6447 378.7795 392.3284 404.7113 405.6172 442.4932 461.0266 494.9613 497.5937 520.2788 523.1640 552.1551 574.4234 583.3761 599.8033 615.1957 643.1817 645.9611 651.4317 655.5100 678.1237 689.9324 700.4429 713.4728 737.9565 779.4318 788.7288 792.3113 820.2245 842.1526 857.4993 862.3595 903.1275 908.5090 921.9577 937.9999 943.5792 952.6961 982.7249 986.0095 990.0377 1003.3624 1013.5013 1019.8942 1028.2917 1054.6542 1086.2680 1088.3190 1093.8915 1121.7638 1126.9558 1166.2262 1170.1528 1174.7308 1186.8529 1190.4651 1236.2779 1240.5821 1255.4329 1260.6363 1279.7461 1299.1466 1316.0571 1320.8420 1337.7088 1362.6360 1381.5657 1383.9088 1386.4570 1434.9096 1441.6244 1442.5429 1451.4038 1468.7670 1481.2500 1549.7496 1575.1804 1589.4753 1599.6278 1609.6430 1641.8538 1663.7767 1666.5773 2941.0350 2999.6709 3005.4873 3066.2316 3085.6091 3129.4547 3138.5068 3138.6708 3150.2153 3161.9276 3171.5727 3172.6401 3177.1884 3505.3912 3514.0753 6.7790 9.2217 8.7163 10.0464 5.0652 4.8457 6.0977 4.9337 5.9347 4.6442 3.2270 7.4843 6.3931 7.5411 7.0632 5.8810 6.6550 6.5827 9.1452 6.6613 9.6172 6.7302 7.1572 5.4712 6.8480 4.5087 2.8972 4.7552 3.8842 5.1830 2.9328 2.8372 3.6425 3.3786 4.2169 3.2905 3.9818 6.3689 3.6647 2.9482 1.8515 5.3691 6.1646 5.0688 1.7922 2.7237 3.1487 3.9713 1.9409 2.3448 1.6399 4.8102 1.2638 5.4505 1.6287 3.4628 5.1278 1.7266 2.8855 1.4121 6.9117 1.3992 6.1462 1.3515 4.7567 2.2743 2.1443 3.2708 1.5962 2.1905 2.6041 2.4439 2.2406 1.3813 1.9758 1.0575 2.0590 1.1278 1.6463 1.2980 1.3812 1.6100 2.1282 3.3593 1.4067 1.4388 1.6974 3.0079 7.4346 2.0415 6.3995 2.2701 2.0696 1.0788 1.0937 2.6068 2.3902 8.5012 7.1674 6.9994 6.8421 6.1615 10.0970 6.9868 8.0625 1.0802 1.0651 1.0650 1.0935 1.0965 1.0851 1.0885 1.0900 1.0932 1.0965 1.0928 1.0997 1.0961 1.0758 1.0639 0.0003 0.0025 0.0024 0.0076 0.0064 0.0085 0.0153 0.0135 0.0178 0.0192 0.0206 0.0730 0.0855 0.1332 0.1574 0.1492 0.1918 0.2660 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