Gaussian 09 GINC-KIMIK2069 CBGUSER 000220654 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,9,10,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8;s1s3s9;s2s4s10;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3828.inp" -scrdir="/scratch/" chk=000220654.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220654 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 6 7 7 8 8 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 18 19 20 5 11 6 12 11 12 6 7 8 9 13 10 14 11 15 12 16 17 21 18 22 19 23 20 24 19 25 20 26 27 28 1.4117 1.4511 1.4117 1.4511 1.1921 1.1921 1.3447 1.4664 1.4664 1.4231 1.3848 1.4231 1.3848 1.477 1.3846 1.477 1.3846 1.4085 1.0929 1.4085 1.0929 1.4085 1.0905 1.4085 1.0905 1.3962 1.0921 1.3962 1.0921 1.0905 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 6 2 2 5 5 5 9 6 6 10 7 7 11 8 8 12 1 1 3 2 2 4 7 7 17 8 8 18 9 9 19 10 10 20 13 13 19 14 14 20 15 15 17 16 16 18 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 6 7 7 5 8 8 9 13 13 10 14 14 11 15 15 12 16 16 3 9 9 4 10 10 17 21 21 18 22 22 19 23 23 20 24 24 19 25 25 20 26 26 17 27 27 18 28 28 108.8305 108.8305 118.658 108.7386 132.6034 118.6581 108.7385 132.6034 107.4951 131.2621 121.2429 107.4951 131.262 121.2429 108.3255 121.0446 130.6299 108.3255 121.0446 130.6299 116.5559 106.6103 136.8337 116.5558 106.6103 136.8338 117.5468 120.8518 121.6014 117.5468 120.8518 121.6014 117.7734 121.2669 120.9597 117.7735 121.2669 120.9596 121.3203 118.9627 119.717 121.3203 118.9627 119.717 121.0719 119.1298 119.7983 121.0719 119.1298 119.7983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 12 12 6 6 1 1 7 7 1 1 6 6 2 2 5 5 5 5 13 13 5 5 9 9 6 6 14 14 6 6 10 10 7 7 15 15 7 7 11 11 8 8 16 16 8 8 12 12 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 13 13 25 25 14 14 26 26 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 11 11 6 6 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 7 3 9 5 8 4 10 2 8 2 8 9 13 9 13 10 14 10 14 11 15 11 15 17 21 17 21 12 16 12 16 18 22 18 22 1 3 1 3 19 23 19 23 2 4 2 4 20 24 20 24 19 25 19 25 20 26 20 26 17 27 17 27 18 28 18 28 15 27 15 27 16 28 16 28 179.9793 -0.0248 179.9725 0.0398 179.977 -0.0287 179.9707 0.045 179.9881 -0.0045 -0.0066 -179.9993 -0.0008 -179.9999 179.9944 -0.0048 0.0002 -179.9965 179.9933 -0.0033 0.0255 -179.9871 -179.9752 0.0122 179.9948 -0.0047 -0.0043 179.9962 0.0278 -179.9839 -179.9751 0.0132 179.9925 -0.0055 -0.0038 179.9982 -0.0403 -179.9521 179.9739 0.062 -0.0114 -179.9988 179.9729 -0.0146 -0.0448 -179.9477 179.9684 0.0655 -0.013 -179.9989 179.9723 -0.0135 -0.0038 -179.9985 179.9957 0.001 -0.0051 179.9998 179.9929 -0.0021 0.0032 -179.9949 179.9908 -0.0073 0.0042 -179.9937 179.9901 -0.0079 0.0044 -179.9975 179.9991 -0.0028 0.005 -179.9971 -180.0 -0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 168 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 28 28 28 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= 9316 NPrTT= 49272 LenC2= 8164 LenP2D= 27112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.58D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01056 0.01056 0.01263 0.01263 0.01564 0.01564 0.01734 0.01734 0.01808 0.01808 0.01963 0.01963 0.02028 0.02028 0.02067 0.02067 0.02070 0.02070 0.02132 0.02132 0.02163 0.02163 0.02185 0.02185 0.02821 0.15270 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.21545 0.22000 0.22084 0.22603 0.23444 0.24525 0.24895 0.25000 0.25000 0.25000 0.25000 0.25000 0.25509 0.29018 0.32469 0.33439 0.33843 0.34484 0.34490 0.34568 0.34575 0.34751 0.34756 0.34759 0.34800 0.35023 0.36704 0.37212 0.38727 0.39514 0.41494 0.41562 0.41902 0.42601 0.43432 0.43544 0.45395 0.45526 0.46965 0.46966 0.47892 0.48892 0.56442 0.98148 1.08894 RFO step: Lambda=-6.77181911D-05 EMin= 1.05616500D-02 1 2 3 0.00215442 0.00000297 0.00000000 0.00000263 0.00000088 0.00000088 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 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 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 2.68288 2.79344 2.68288 2.79344 2.33567 2.33567 2.59014 2.75720 2.75720 2.69093 2.66969 2.69093 2.66969 2.79183 2.65998 2.79183 2.65998 2.67440 2.06522 2.67440 2.06522 2.67366 2.06887 2.67366 2.06887 2.68740 2.07004 2.68740 2.07004 2.06959 2.06959 1.88870 1.88870 2.07723 1.90993 2.29603 2.07723 1.90993 2.29603 1.87319 2.30266 2.10733 1.87319 2.30266 2.10733 1.90845 2.12252 2.25221 1.90846 2.12252 2.25221 2.10527 1.84450 2.33341 2.10527 1.84450 2.33341 2.05332 2.10839 2.12147 2.05332 2.10839 2.12147 2.05597 2.10810 2.11911 2.05597 2.10810 2.11911 2.12058 2.07968 2.08293 2.12058 2.07968 2.08293 2.10664 2.08798 2.08857 2.10664 2.08798 2.08857 3.14150 -0.00011 3.14134 0.00017 3.14149 -0.00011 3.14130 0.00018 3.14157 0.00000 0.00000 -3.14158 0.00000 -3.14156 3.14158 0.00001 0.00000 -3.14156 3.14158 0.00002 0.00010 -3.14153 -3.14151 0.00004 3.14154 -0.00001 -0.00002 -3.14157 0.00011 -3.14151 -3.14151 0.00005 3.14153 -0.00002 -0.00003 -3.14157 -0.00017 -3.14126 3.14147 0.00038 -0.00004 3.14158 3.14151 -0.00006 -0.00018 -3.14122 3.14145 0.00041 -0.00005 3.14158 3.14150 -0.00005 0.00000 -3.14158 3.14155 -0.00003 0.00000 -3.14158 3.14155 -0.00003 0.00002 -3.14157 3.14158 -0.00001 0.00002 -3.14157 3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00029 0.00003 0.00029 0.00003 0.00107 0.00107 0.00061 -0.00083 -0.00083 0.00018 0.00021 0.00018 0.00021 -0.00142 0.00000 -0.00142 0.00000 -0.00150 -0.00008 -0.00150 -0.00008 -0.00139 -0.00022 -0.00139 -0.00022 0.00044 -0.00008 0.00044 -0.00008 -0.00018 -0.00018 0.00017 0.00017 0.00029 -0.00043 0.00014 0.00029 -0.00043 0.00014 0.00016 0.00023 -0.00039 0.00016 0.00023 -0.00039 0.00024 0.00039 -0.00063 0.00024 0.00039 -0.00063 -0.00020 -0.00015 0.00035 -0.00020 -0.00015 0.00035 -0.00017 -0.00003 0.00021 -0.00017 -0.00003 0.00021 -0.00039 -0.00024 0.00063 -0.00039 -0.00024 0.00063 0.00042 0.00000 -0.00042 0.00042 0.00000 -0.00042 0.00016 0.00026 -0.00041 0.00016 0.00026 -0.00041 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00018 0.00048 -0.00018 0.00048 0.00116 0.00116 0.00034 -0.00047 -0.00047 -0.00089 0.00062 -0.00089 0.00062 -0.00063 0.00048 -0.00063 0.00048 -0.00047 0.00003 -0.00047 0.00003 -0.00047 0.00006 -0.00047 0.00006 0.00072 0.00005 0.00072 0.00005 0.00005 0.00005 -0.00186 -0.00186 -0.00086 0.00134 -0.00049 -0.00086 0.00134 -0.00049 -0.00036 0.00061 -0.00025 -0.00036 0.00061 -0.00025 -0.00020 0.00059 -0.00039 -0.00020 0.00059 -0.00039 -0.00022 0.00107 -0.00085 -0.00022 0.00107 -0.00085 -0.00012 -0.00007 0.00019 -0.00012 -0.00007 0.00019 -0.00032 -0.00030 0.00061 -0.00032 -0.00030 0.00061 0.00022 0.00008 -0.00030 0.00022 0.00008 -0.00030 -0.00013 0.00034 -0.00021 -0.00013 0.00034 -0.00021 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00003 0.00005 -0.00001 0.00000 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 0.00021 0.00092 0.00021 0.00112 0.00112 0.00135 -0.00236 -0.00236 0.00091 0.00061 0.00091 0.00061 -0.00425 0.00014 -0.00425 0.00014 -0.00349 -0.00025 -0.00349 -0.00025 -0.00321 -0.00066 -0.00321 -0.00066 0.00096 -0.00024 0.00096 -0.00024 -0.00054 -0.00054 0.00157 0.00157 0.00154 -0.00212 0.00058 0.00154 -0.00212 0.00058 0.00075 0.00066 -0.00141 0.00075 0.00066 -0.00141 0.00101 0.00187 -0.00288 0.00101 0.00187 -0.00288 -0.00031 -0.00120 0.00151 -0.00031 -0.00120 0.00151 -0.00080 -0.00036 0.00116 -0.00080 -0.00036 0.00116 -0.00178 -0.00195 0.00374 -0.00178 -0.00195 0.00374 0.00165 0.00057 -0.00221 0.00165 0.00057 -0.00221 0.00047 0.00197 -0.00244 0.00047 0.00197 -0.00244 0.00038 0.00048 0.00100 -0.00072 0.00041 0.00052 0.00111 -0.00078 0.00011 -0.00002 -0.00001 -0.00015 -0.00004 -0.00021 0.00008 -0.00009 -0.00004 -0.00023 0.00009 -0.00010 -0.00042 -0.00034 -0.00027 -0.00019 0.00028 0.00016 0.00009 -0.00004 -0.00046 -0.00038 -0.00030 -0.00021 0.00031 0.00018 0.00010 -0.00004 0.00070 -0.00134 0.00061 -0.00143 0.00017 0.00002 0.00028 0.00013 0.00077 -0.00148 0.00067 -0.00158 0.00019 0.00003 0.00030 0.00014 0.00002 -0.00004 0.00014 0.00008 0.00002 -0.00005 0.00016 0.00009 -0.00007 -0.00009 0.00008 0.00006 -0.00007 -0.00009 0.00009 0.00007 -0.00003 -0.00001 0.00003 0.00005 -0.00003 -0.00001 0.00004 0.00006 0.00074 0.00070 0.00074 0.00070 0.00228 0.00228 0.00169 -0.00283 -0.00283 0.00002 0.00123 0.00002 0.00123 -0.00488 0.00062 -0.00488 0.00062 -0.00396 -0.00022 -0.00396 -0.00022 -0.00368 -0.00061 -0.00368 -0.00060 0.00167 -0.00019 0.00167 -0.00019 -0.00049 -0.00049 -0.00028 -0.00028 0.00068 -0.00078 0.00010 0.00068 -0.00078 0.00010 0.00039 0.00127 -0.00166 0.00039 0.00127 -0.00166 0.00081 0.00246 -0.00327 0.00081 0.00246 -0.00327 -0.00053 -0.00013 0.00066 -0.00053 -0.00013 0.00066 -0.00092 -0.00043 0.00136 -0.00092 -0.00043 0.00136 -0.00210 -0.00225 0.00435 -0.00210 -0.00225 0.00435 0.00187 0.00064 -0.00251 0.00187 0.00064 -0.00251 0.00034 0.00230 -0.00264 0.00034 0.00230 -0.00264 0.00037 0.00047 0.00096 -0.00069 0.00040 0.00051 0.00106 -0.00076 0.00011 -0.00002 -0.00001 -0.00014 -0.00004 -0.00020 0.00007 -0.00008 -0.00004 -0.00022 0.00008 -0.00009 -0.00041 -0.00032 -0.00027 -0.00018 0.00026 0.00014 0.00008 -0.00003 -0.00045 -0.00036 -0.00030 -0.00020 0.00029 0.00016 0.00010 -0.00003 0.00068 -0.00129 0.00058 -0.00139 0.00016 0.00002 0.00027 0.00013 0.00074 -0.00142 0.00064 -0.00153 0.00018 0.00003 0.00030 0.00014 0.00002 -0.00004 0.00013 0.00008 0.00002 -0.00005 0.00015 0.00009 -0.00006 -0.00008 0.00008 0.00006 -0.00007 -0.00009 0.00009 0.00007 -0.00003 -0.00001 0.00003 0.00005 -0.00003 -0.00001 0.00003 0.00005 2.68362 2.79414 2.68362 2.79414 2.33794 2.33794 2.59184 2.75437 2.75437 2.69095 2.67092 2.69095 2.67092 2.78695 2.66060 2.78695 2.66060 2.67044 2.06500 2.67044 2.06500 2.66997 2.06826 2.66997 2.06826 2.68907 2.06985 2.68907 2.06985 2.06910 2.06910 1.88841 1.88841 2.07791 1.90915 2.29613 2.07791 1.90915 2.29613 1.87358 2.30393 2.10567 1.87358 2.30393 2.10567 1.90926 2.12499 2.24894 1.90926 2.12499 2.24894 2.10474 1.84437 2.33407 2.10474 1.84437 2.33407 2.05240 2.10796 2.12283 2.05240 2.10796 2.12283 2.05388 2.10585 2.12346 2.05388 2.10585 2.12346 2.12245 2.08032 2.08042 2.12245 2.08032 2.08042 2.10699 2.09028 2.08592 2.10699 2.09028 2.08592 -3.14132 0.00036 -3.14089 -0.00053 -3.14129 0.00039 -3.14082 -0.00058 -3.14150 -0.00002 -0.00001 3.14147 -0.00003 3.14143 -3.14153 -0.00007 -0.00004 3.14141 -3.14153 -0.00008 -0.00030 3.14134 3.14140 -0.00014 -3.14139 0.00013 0.00006 3.14158 -0.00034 3.14132 3.14138 -0.00015 -3.14136 0.00014 0.00007 3.14158 0.00051 3.14064 -3.14114 -0.00101 0.00012 -3.14158 -3.14140 0.00008 0.00056 3.14055 -3.14109 -0.00111 0.00014 -3.14158 -3.14138 0.00009 0.00002 3.14156 -3.14150 0.00004 0.00002 3.14156 -3.14149 0.00005 -0.00004 3.14153 -3.14152 0.00005 -0.00005 3.14152 -3.14152 0.00006 -0.00003 3.14158 -3.14157 0.00004 -0.00003 3.14158 -3.14157 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001497 0.000379 0.009571 0.002155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.807090e-05 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 1 1 2 2 3 4 5 5 6 7 7 8 8 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 18 19 20 5 11 6 12 11 12 6 7 8 9 13 10 14 11 15 12 16 17 21 18 22 19 23 20 24 19 25 20 26 27 28 1.4197 1.4782 1.4197 1.4782 1.236 1.236 1.3706 1.459 1.459 1.424 1.4127 1.424 1.4127 1.4774 1.4076 1.4774 1.4076 1.4152 1.0929 1.4152 1.0929 1.4148 1.0948 1.4148 1.0948 1.4221 1.0954 1.4221 1.0954 1.0952 1.0952 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0006|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = -0.0001|-DE/DX = -0.0015|-DE/DX = -0.0001|-DE/DX = -0.0014|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 5 6 1 1 6 2 2 5 5 5 9 6 6 10 7 7 11 8 8 12 1 1 3 2 2 4 7 7 17 8 8 18 9 9 19 10 10 20 13 13 19 14 14 20 15 15 17 16 16 18 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 6 7 7 5 8 8 9 13 13 10 14 14 11 15 15 12 16 16 3 9 9 4 10 10 17 21 21 18 22 22 19 23 23 20 24 24 19 25 25 20 26 26 17 27 27 18 28 28 108.2144 108.2144 119.0164 109.4308 131.5528 119.0164 109.4308 131.5528 107.3261 131.933 120.741 107.3261 131.933 120.741 109.3464 121.6116 129.042 109.3464 121.6116 129.042 120.623 105.6823 133.6947 120.623 105.6823 133.6947 117.6468 120.802 121.5512 117.6468 120.802 121.5512 117.7987 120.7854 121.416 117.7987 120.7854 121.416 121.5003 119.1566 119.3431 121.5003 119.1566 119.3431 120.7017 119.6323 119.666 120.7017 119.6323 119.666 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004 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 11 11 5 5 12 12 6 6 1 1 7 7 1 1 6 6 2 2 5 5 5 5 13 13 5 5 9 9 6 6 14 14 6 6 10 10 7 7 15 15 7 7 11 11 8 8 16 16 8 8 12 12 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 13 13 25 25 14 14 26 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 11 11 6 6 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 7 3 9 5 8 4 10 2 8 2 8 9 13 9 13 10 14 10 14 11 15 11 15 17 21 17 21 12 16 12 16 18 22 18 22 1 3 1 3 19 23 19 23 2 4 2 4 20 24 20 24 19 25 19 25 20 26 20 26 17 27 17 27 18 28 18 28 15 27 15 27 16 28 16 -180.0054 -0.0063 -180.0147 0.0096 -180.0057 -0.0066 -180.0166 0.0102 -180.0013 -0.0003 -0.0002 180.0009 0.0002 180.0018 -180.0008 0.0007 0.0 180.0019 -180.001 0.001 0.006 180.0038 180.0046 0.0024 -180.003 -0.0006 -0.0013 180.0011 0.0066 180.0046 180.0049 0.0029 -180.0037 -0.0011 -0.0016 180.0011 -0.0096 180.0193 -180.0072 0.0218 -0.0022 -180.0005 -180.0049 -0.0032 -0.0104 180.0216 -180.0082 0.0237 -0.0026 -180.0007 -180.005 -0.0031 0.0001 180.0005 -180.0023 -0.0019 0.0001 180.0007 -180.0025 -0.0019 0.001 180.0011 -180.0007 -0.0006 0.0012 180.0011 -180.0007 -0.0008 0.0 180.0 -180.0004 -0.0005 0.0001 180.0002 -180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,9,10,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8;s1s3s9;s2s4s10;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.663541 0.000000 2.252443 5.792873 0.000000 5.792873 2.252442 7.990007 0.000000 1.411719 2.371053 3.424052 4.593479 0.000000 2.371054 1.411718 4.593480 3.424052 1.344678 0.000000 2.339558 3.018590 3.535439 5.224503 1.466447 2.574541 0.000000 3.018591 2.339557 5.224504 3.535438 2.574542 1.466448 3.968539 0.000000 2.347860 4.370148 2.484146 6.606739 2.330306 3.656997 1.423073 4.873335 0.000000 4.370148 2.347860 6.606740 2.484147 3.656998 2.330306 4.873335 1.423072 5.983290 0.000000 1.451090 4.692254 1.192102 6.921787 2.328309 3.590989 2.351234 4.445053 1.476976 5.755916 0.000000 4.692254 1.451090 6.921788 1.192102 3.590989 2.328309 4.445053 2.351233 5.755916 1.476976 5.901210 0.000000 3.698812 3.114229 4.827027 5.028794 2.597414 3.290346 1.384771 4.756672 2.446820 5.346197 3.671119 4.539151 0.000000 3.114227 3.698810 5.028794 4.827027 3.290345 2.597413 4.756670 1.384770 5.346194 2.446819 4.539149 3.671118 5.773881 0.000000 3.709882 5.452930 3.256576 7.622448 3.650689 4.935934 2.444280 6.219892 1.384593 7.264275 2.600357 6.887466 2.855350 6.730729 0.000000 5.452929 3.709881 7.622448 3.256578 4.935934 3.650689 6.219891 2.444278 7.264273 1.384593 6.887465 2.600356 6.730731 2.855350 8.577516 0.000000 4.672356 4.505982 5.249085 6.308027 3.814188 4.666910 2.388667 6.131308 2.774475 6.754715 4.229437 5.911685 1.408550 7.078759 2.441985 8.139264 0.000000 4.505980 4.672354 6.308027 5.249086 4.666910 3.814188 6.131306 2.388666 6.754713 2.774474 5.911683 4.229436 7.078760 1.408550 8.139262 2.441984 8.417125 0.000000 4.678553 5.487746 4.621959 7.473356 4.216777 5.330696 2.774959 6.742975 2.391368 7.581207 3.823592 6.934388 2.444975 7.482271 1.408543 8.949656 1.396185 8.875140 0.000000 5.487744 4.678552 7.473355 4.621960 5.330695 4.216777 6.742973 2.774957 7.581205 2.391367 6.934386 3.823592 7.482272 2.444975 8.949655 1.408543 8.875140 1.396184 9.517714 0.000000 4.233165 2.512827 5.694932 4.124447 2.916957 3.149388 2.159649 4.553436 3.441480 4.855853 4.508663 3.821951 1.092858 5.744364 3.948194 6.222690 2.188974 6.939424 3.440512 7.139995 0.000000 2.512823 4.233163 4.124446 5.694932 3.149387 2.916957 4.553433 2.159650 4.855850 3.441480 3.821948 4.508663 5.744363 1.092859 6.222688 3.948194 6.939422 2.188974 7.139993 3.440512 5.920000 0.000000 4.256820 6.457966 3.175060 8.657608 4.490141 5.818745 3.440201 7.011045 2.161891 8.145010 2.918483 7.874623 3.945884 7.363010 1.090537 9.418742 3.431931 8.761330 2.180293 9.677542 5.038731 6.726771 0.000000 6.457967 4.256822 8.657609 3.175064 5.818747 4.490142 7.011046 3.440201 8.145011 2.161892 7.874623 2.918485 7.363014 3.945884 9.418744 1.090539 8.761333 3.431932 9.677545 2.180294 6.726776 5.038732 10.306803 0.000000 5.703229 5.012144 6.338990 6.532606 4.735573 5.423657 3.378174 6.884783 3.866533 7.340807 5.319945 6.328347 2.160226 7.933467 3.426883 8.716709 1.092126 9.228699 2.157271 9.569601 2.510187 7.884147 4.328410 9.236754 0.000000 5.012142 5.703228 6.532605 6.338992 5.423657 4.735573 6.884782 3.378173 7.340805 3.866534 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0.45417 0.94338 0.88800 0.81952 -0.12253 -0.05709 0.24071 1.17455 0.81373 0.80265 0.21385 0.79205 0.92992 0.76148 0.19182 0.09364 0.15453 1.17455 0.81373 0.80265 0.21385 0.79205 0.92992 0.76148 0.19182 0.09364 0.15453 1.17435 0.81398 0.75356 0.56629 0.94478 0.93939 0.74551 0.10000 0.12328 0.20973 1.17435 0.81398 0.75356 0.56629 0.94478 0.93939 0.74551 0.10000 0.12328 0.20973 1.17436 0.81398 0.75399 0.57196 0.93908 0.94436 0.74045 0.11324 0.12107 0.21069 1.17436 0.81398 0.75399 0.57197 0.93908 0.94436 0.74045 0.11324 0.12107 0.21069 1.17441 0.81407 0.75864 0.52557 0.92036 0.95186 0.73672 -0.03119 0.13661 0.23363 1.17441 0.81407 0.75864 0.52557 0.92036 0.95186 0.73672 -0.03119 0.13661 0.23363 1.17439 0.81412 0.75671 0.52376 0.95077 0.91426 0.75285 0.14044 -0.03941 0.23684 1.17439 0.81412 0.75671 0.52376 0.95077 0.91426 0.75285 0.14044 -0.03941 0.23684 0.50930 0.19345 0.50930 0.19345 0.51362 0.21796 0.51362 0.21796 0.51569 0.24181 0.51569 0.24181 0.51647 0.24107 0.51647 0.24107 0.0000 0.0000 -0.0015 0.0015 -82.6268 -126.5017 -115.4121 22.3160 0.0000 -0.0003 25.5534 -18.3215 -7.2319 22.3160 0.0000 -0.0003 -0.0018 -0.0001 -0.1248 -0.0009 0.0003 -0.0116 -0.0008 0.0000 -0.0536 0.0138 -4814.8909 -2046.7413 -118.7297 169.1979 -0.0032 272.6565 -0.0007 0.0043 0.0007 -1290.2147 -1090.1606 -335.3941 -0.0005 0.0020 -52.5499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,9,10,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8;s1s3s9;s2s4s10;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.703596 0.000000 2.360967 5.915399 0.000000 5.915399 2.360967 8.210700 0.000000 1.419718 2.404588 3.511302 4.724181 0.000000 2.404589 1.419717 4.724181 3.511302 1.370644 0.000000 2.350024 3.030788 3.586314 5.356876 1.459046 2.580794 0.000000 3.030788 2.350024 5.356876 3.586315 2.580794 1.459046 3.962317 0.000000 2.355505 4.387488 2.496625 6.739051 2.322504 3.672255 1.423980 4.874670 0.000000 4.387488 2.355505 6.739051 2.496625 3.672255 2.322504 4.874670 1.423980 5.990016 0.000000 1.478227 4.744067 1.235981 7.071998 2.347920 3.641376 2.367319 4.480936 1.477372 5.795734 0.000000 4.744067 1.478227 7.071998 1.235981 3.641376 2.347920 4.480937 2.367319 5.795734 1.477372 5.972104 0.000000 3.738893 3.129069 4.885680 5.172041 2.622889 3.312381 1.412738 4.771397 2.465796 5.363961 3.707915 4.582190 0.000000 3.129069 3.738893 5.172041 4.885680 3.312381 2.622889 4.771397 1.412738 5.363961 2.465796 4.582190 3.707915 5.815854 0.000000 3.737637 5.490679 3.224025 7.782842 3.668393 4.974073 2.471904 6.244906 1.407602 7.295066 2.604562 6.950428 2.883960 6.771561 0.000000 5.490679 3.737637 7.782842 3.224026 4.974073 3.668394 6.244906 2.471904 7.295066 1.407602 6.950428 2.604562 6.771561 2.883960 8.632402 0.000000 4.711695 4.527841 5.273248 6.460941 3.839266 4.694941 2.419542 6.151333 2.797468 6.779190 4.257728 5.962203 1.415231 7.124065 2.465510 8.186791 0.000000 4.527841 4.711695 6.460940 5.273248 4.694941 3.839266 6.151333 2.419542 6.779190 2.797469 5.962203 4.257728 7.124065 1.415231 8.186791 2.465510 8.466771 0.000000 4.717336 5.530481 4.606156 7.646718 4.246531 5.374707 2.814094 6.775841 2.416749 7.621066 3.839704 7.005059 2.475574 7.534241 1.414838 9.013245 1.422108 8.933190 0.000000 5.530481 4.717336 7.646718 4.606156 5.374707 4.246531 6.775841 2.814094 7.621066 2.416749 7.005059 3.839704 7.534241 2.475574 9.013245 1.414838 8.933190 1.422108 9.589700 0.000000 4.277445 2.530080 5.770034 4.272474 2.951037 3.173364 2.184352 4.573632 3.459502 4.879705 4.550783 3.868192 1.092866 5.792862 3.976818 6.267665 2.194504 6.990478 3.471279 7.195201 0.000000 2.530080 4.277444 4.272474 5.770034 3.173364 2.951037 4.573632 2.184352 4.879704 3.459502 3.868192 4.550783 5.792862 1.092866 6.267664 3.976818 6.990478 2.194504 7.195200 3.471279 5.973194 0.000000 4.272449 6.494959 3.094098 8.815575 4.500902 5.853308 3.464676 7.030363 2.181147 8.170847 2.905902 7.935285 3.978724 7.393364 1.094797 9.467872 3.464925 8.798716 2.194341 9.733758 5.071570 6.760081 0.000000 6.494959 4.272449 8.815574 3.094098 5.853308 4.500903 7.030363 3.464676 8.170847 2.181147 7.935285 2.905902 7.393365 3.978724 9.467872 1.094797 8.798716 3.464924 9.733758 2.194341 6.760081 5.071570 10.351811 0.000000 5.748378 5.039917 6.364175 6.692636 4.768914 5.457389 3.414487 6.912132 3.892792 7.373779 5.352092 6.385486 2.171038 7.986550 3.450256 8.771614 1.095420 9.285982 2.179244 9.634229 2.520900 7.941718 4.362634 9.280826 0.000000 5.039917 5.748378 6.692636 6.364175 5.457389 4.768914 6.912132 3.414487 7.373779 3.892792 6.385486 5.352092 7.986550 2.171038 8.771614 3.450256 9.285982 1.095420 9.634229 2.179244 7.941718 2.520900 9.280826 4.362633 10.157392 0.000000 5.754479 6.566604 5.375074 8.613500 5.340033 6.465244 3.909143 7.870488 3.413782 8.698405 4.761748 8.033354 3.459461 8.620917 2.175645 10.094640 2.182550 10.022753 1.095179 10.684463 4.367587 8.254678 2.527051 10.796760 2.500960 10.710159 0.000000 6.566604 5.754479 8.613500 5.375074 6.465244 5.340033 7.870488 3.909143 8.698404 3.413782 8.033354 4.761748 8.620917 3.459461 10.094640 2.175645 10.022753 2.182550 10.684463 1.095179 8.254678 4.367587 10.796759 2.527051 10.710159 2.500960 11.779304 0.000000 0.6773537 0.2232903 0.1679315 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= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 49272 LenC2= 8144 LenP2D= 26988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.99D-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= 207 207 207 207 207 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -913.949722791607 -913.745908875458 0.203813916150 -914.155533890665 -0.409625015207 -914.202920791472 -0.047386900807 -914.247392780573 -0.044471989101 -914.260926422252 -0.013533641679 -914.261646086529 -0.000719664277 -914.261670111687 -0.000024025157 -914.261687624240 -0.000017512554 -914.261532727129 0.000154897111 -914.261532879603 -0.000000152474 -914.261532993892 -0.000000114289 -914.261533109620 -0.000000115728 -914.261533134466 -0.000000024846 -914.261533135965 -0.000000001499 -914.261533136118 -0.000000000153 -914.261533136147 -0.000000000029 -914.261533136 17 9.109237351774e+02 -4.917615538639e+03 1.700499453291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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. -2.30299205e-06 -9.60239647e-07 -5.80202042e-04 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011874562 0.007230087 -0.000050591 0.011874717 -0.007229777 -0.000057177 0.034572371 -0.070866800 -0.000031098 -0.034572341 0.070865963 -0.000033997 0.021865321 -0.007524393 -0.000004802 -0.021865928 0.007523997 -0.000003244 -0.013841044 -0.017821300 0.000002175 0.013842235 0.017821132 0.000003946 -0.017242414 -0.003051582 -0.000058116 0.017242764 0.003052178 -0.000062853 -0.017577908 0.052309994 0.000142798 0.017577824 -0.052309000 0.000156448 -0.001072433 0.019473803 0.000003550 0.001072376 -0.019474503 0.000004622 0.014459677 -0.002796784 -0.000021425 -0.014461009 0.002797600 -0.000024545 -0.007352698 0.014367665 0.000002462 0.007353138 -0.014368555 0.000001396 0.014726330 -0.007401508 0.000012109 -0.014727025 0.007401504 0.000012674 0.000286573 0.000097449 0.000001890 -0.000286886 -0.000097062 0.000000368 0.001546395 -0.002331125 0.000001675 -0.001545708 0.002330474 0.000002216 0.001060865 0.001891591 -0.000003405 -0.001060782 -0.001891137 -0.000002358 0.002922208 0.001204144 0.000002489 -0.002922054 -0.001204055 0.000002793 0.070866800 0.016873819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -914.274939874819 -914.275225374867 -0.000285500048 -914.274964976283 0.000260398584 -914.275341999099 -0.000377022816 -914.275355366137 -0.000013367038 -914.275223676118 0.000131690019 -914.275223500918 0.000000175200 -914.275223877205 -0.000000376287 -914.275224023514 -0.000000146309 -914.275224069146 -0.000000045633 -914.275224074233 -0.000000005086 -914.275224074388 -0.000000000155 -914.275224074436 -0.000000000049 -914.275224074423 0.000000000013 -914.275224074 14 9.099625423925e+02 -4.888568741326e+03 1.686534669774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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. (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 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 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-116.1769 24.2909 -0.0001 -0.0002 25.4851 -18.2379 -7.2472 24.2909 -0.0001 -0.0002 -0.0018 0.0000 -0.1304 -0.0009 0.0003 -0.0264 -0.0008 0.0000 -0.0508 0.0154 -4903.9604 -2092.4739 -120.3637 225.4328 0.0004 313.6952 -0.0015 0.0061 0.0004 -1330.9826 -1116.2162 -343.8518 -0.0019 0.0023 -46.5217 0 -914.2752241 3.014E-9 7.56E-4 18.9475818,-13.5594684,-5.3881134,18.0596554,-0.0000406,-0.0001336 C01 [X(C16H8O4)] -0.0000004 0. -0.0001829 @ 0.000347685 -0.000191259 -0.000013663 -0.000347707 0.000191318 -0.000014851 0.000147658 -0.001075357 -0.000020134 -0.000147659 0.001075327 -0.000022252 0.000818584 0.000443595 -0.000002890 -0.000818591 -0.000443661 -0.000003658 -0.001205688 -0.000740343 0.000000090 0.001205718 0.000740398 0.000000165 -0.000852902 -0.000569463 -0.000017152 0.000852879 0.000569409 -0.000018378 0.000958042 0.002093738 0.000054219 -0.000958019 -0.002093711 0.000059566 0.001657983 0.000910327 0.000004312 -0.001658055 -0.000910321 0.000004757 0.001257093 0.000957704 -0.000004788 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09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C16H8O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,9,10,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8;s1s3s9;s2s4s10;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4203.inp" -scrdir="/scratch/" chk=000220654-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 000220654 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002095 0.000756 0.007990 0.003246 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.509502e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1377.7962824909 216 512 216 68 68 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 28 28 28 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 0 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,9,10,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8;s1s3s9;s2s4s10;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.703595 0.000000 2.360967 5.915399 0.000000 5.915399 2.360967 8.210701 0.000000 1.419718 2.404588 3.511303 4.724181 0.000000 2.404588 1.419718 4.724181 3.511303 1.370644 0.000000 2.350024 3.030789 3.586315 5.356877 1.459046 2.580794 0.000000 3.030788 2.350023 5.356876 3.586315 2.580793 1.459045 3.962317 0.000000 2.355505 4.387489 2.496625 6.739052 2.322504 3.672255 1.423980 4.874670 0.000000 4.387489 2.355505 6.739052 2.496625 3.672255 2.322504 4.874671 1.423981 5.990017 0.000000 1.478227 4.744067 1.235981 7.071999 2.347921 3.641376 2.367319 4.480937 1.477372 5.795735 0.000000 4.744067 1.478226 7.071999 1.235981 3.641376 2.347920 4.480937 2.367319 5.795734 1.477372 5.972105 0.000000 3.738893 3.129070 4.885681 5.172042 2.622889 3.312381 1.412738 4.771397 2.465796 5.363962 3.707915 4.582190 0.000000 3.129070 3.738893 5.172042 4.885681 3.312381 2.622889 4.771398 1.412738 5.363962 2.465796 4.582191 3.707915 5.815855 0.000000 3.737637 5.490680 3.224026 7.782843 3.668394 4.974073 2.471903 6.244906 1.407602 7.295066 2.604563 6.950428 2.883960 6.771562 0.000000 5.490679 3.737636 7.782842 3.224025 4.974072 3.668393 6.244906 2.471903 7.295065 1.407601 6.950428 2.604563 6.771561 2.883959 8.632402 0.000000 4.711694 4.527841 5.273248 6.460941 3.839266 4.694941 2.419541 6.151333 2.797468 6.779191 4.257728 5.962203 1.415231 7.124066 2.465510 8.186790 0.000000 4.527841 4.711694 6.460941 5.273248 4.694941 3.839266 6.151334 2.419542 6.779191 2.797468 5.962204 4.257728 7.124066 1.415231 8.186791 2.465509 8.466771 0.000000 4.717336 5.530481 4.606157 7.646718 4.246531 5.374707 2.814094 6.775841 2.416749 7.621066 3.839704 7.005059 2.475574 7.534241 1.414838 9.013244 1.422108 8.933190 0.000000 5.530481 4.717336 7.646718 4.606157 5.374707 4.246531 6.775841 2.814095 7.621066 2.416749 7.005060 3.839705 7.534241 2.475574 9.013245 1.414838 8.933190 1.422108 9.589700 0.000000 4.277444 2.530080 5.770034 4.272474 2.951036 3.173364 2.184352 4.573631 3.459502 4.879705 4.550783 3.868192 1.092866 5.792862 3.976818 6.267664 2.194504 6.990478 3.471279 7.195201 0.000000 2.530079 4.277444 4.272473 5.770034 3.173363 2.951036 4.573631 2.184352 4.879704 3.459502 3.868192 4.550783 5.792862 1.092866 6.267664 3.976818 6.990477 2.194505 7.195200 3.471280 5.973193 0.000000 4.272449 6.494959 3.094098 8.815575 4.500903 5.853308 3.464676 7.030363 2.181147 8.170848 2.905902 7.935285 3.978724 7.393365 1.094797 9.467872 3.464924 8.798716 2.194341 9.733758 5.071570 6.760081 0.000000 6.494959 4.272449 8.815575 3.094098 5.853308 4.500903 7.030364 3.464677 8.170848 2.181147 7.935286 2.905903 7.393365 3.978724 9.467873 1.094798 8.798716 3.464924 9.733758 2.194341 6.760082 5.071571 10.351812 0.000000 5.748378 5.039918 6.364176 6.692636 4.768914 5.457390 3.414487 6.912131 3.892792 7.373780 5.352092 6.385486 2.171038 7.986551 3.450256 8.771614 1.095421 9.285982 2.179244 9.634229 2.520900 7.941718 4.362634 9.280827 0.000000 5.039917 5.748377 6.692635 6.364175 5.457389 4.768913 6.912131 3.414487 7.373779 3.892792 6.385486 5.352092 7.986550 2.171038 8.771614 3.450256 9.285981 1.095421 9.634229 2.179244 7.941718 2.520900 9.280826 4.362634 10.157392 0.000000 5.754478 6.566604 5.375074 8.613500 5.340033 6.465244 3.909142 7.870488 3.413782 8.698405 4.761748 8.033353 3.459461 8.620917 2.175644 10.094639 2.182549 10.022753 1.095179 10.684463 4.367586 8.254677 2.527051 10.796760 2.500960 10.710158 0.000000 6.566604 5.754478 8.613500 5.375074 6.465244 5.340033 7.870489 3.909143 8.698405 3.413782 8.033354 4.761748 8.620917 3.459461 10.094640 2.175645 10.022753 2.182549 10.684463 1.095179 8.254678 4.367587 10.796760 2.527051 10.710159 2.500960 11.779304 0.000000 C16H8O4 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 0 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,9,10,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8;s1s3s9;s2s4s10;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6773537 0.2232903 0.1679315 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= 9316 NPrTT= 49272 LenC2= 8144 LenP2D= 26988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.99D-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= 207 207 207 207 207 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -913.967362961462 -913.644066131149 0.323296830313 -914.082588124988 -0.438521993839 -914.252710855829 -0.170122730840 -914.259723448452 -0.007012592623 -914.274931578994 -0.015208130542 -914.275340354574 -0.000408775580 -914.275350812669 -0.000010458095 -914.275361220003 -0.000010407334 -914.275227433346 0.000133786657 -914.275227160155 0.000000273191 -914.275227654064 -0.000000493909 -914.275227774853 -0.000000120789 -914.275227822754 -0.000000047900 -914.275227824437 -0.000000001683 -914.275227824591 -0.000000000154 -914.275227824623 -0.000000000032 -914.275227825 17 9.099625194540e+02 -4.888568656778e+03 1.686534627008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752368. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.16D-14 1.15D-09 XBig12= 2.07D+03 4.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.16D-14 1.15D-09 XBig12= 3.05D+02 3.61D+00. 84 vectors produced by pass 2 Test12= 1.16D-14 1.15D-09 XBig12= 1.87D+00 1.84D-01. 84 vectors produced by pass 3 Test12= 1.16D-14 1.15D-09 XBig12= 2.23D-03 4.91D-03. 77 vectors produced by pass 4 Test12= 1.16D-14 1.15D-09 XBig12= 3.71D-07 8.50D-05. 21 vectors produced by pass 5 Test12= 1.16D-14 1.15D-09 XBig12= 3.09D-11 7.49D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.15D-09 XBig12= 4.42D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 436 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.993 -5.471 220.774 0.001 0.000 68.301 878.898 -127.346 567.477 0.002 -0.001 102.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1816.900S Tue Dec 5 14:26:50 2017 -18.83461 -18.83461 -18.78570 -18.78570 -10.04771 -10.04770 -10.00051 -10.00006 -9.95503 -9.95502 -9.94947 -9.94946 -9.94346 -9.94345 -9.94016 -9.94016 -9.93839 -9.93839 -9.93814 -9.93814 -1.03303 -1.02824 -0.97439 -0.97024 -0.81822 -0.81594 -0.74996 -0.73386 -0.72843 -0.71549 -0.69677 -0.62658 -0.60662 -0.60511 -0.57771 -0.57526 -0.53139 -0.53035 -0.49538 -0.48326 -0.46951 -0.44510 -0.44322 -0.44110 -0.43370 -0.42204 -0.41943 -0.41606 -0.40675 -0.39662 -0.39289 -0.35873 -0.35405 -0.35404 -0.35251 -0.35146 -0.34767 -0.34390 -0.33361 -0.32589 -0.31820 -0.26720 -0.26670 -0.26096 -0.26053 -0.25702 -0.25108 -0.21102 -0.13306 -0.10039 -0.08718 -0.05340 -0.02070 -0.01379 0.01816 0.02206 0.07754 0.07798 0.08927 0.09023 0.10031 0.10289 0.10590 0.11631 0.11774 0.12310 0.13123 0.13940 0.14137 0.15999 0.17861 0.18100 0.18927 0.19580 0.20315 0.21771 0.21924 0.22249 0.23153 0.23582 0.24258 0.24515 0.26223 0.26733 0.27548 0.27656 0.27941 0.28490 0.28613 0.28996 0.30156 0.31515 0.31527 0.32456 0.34187 0.34642 0.34907 0.34983 0.35082 0.36036 0.36714 0.36754 0.36999 0.38338 0.38369 0.38898 0.39950 0.41151 0.41274 0.41299 0.41754 0.41869 0.43073 0.43664 0.45241 0.46559 0.47820 0.48200 0.49618 0.50981 0.53024 0.54636 0.54933 0.56728 0.58305 0.58758 0.58776 0.60445 0.60847 0.63151 0.64363 0.66865 0.66875 0.69190 0.69960 0.70072 0.72283 0.75007 0.77639 0.78232 0.78481 0.80714 0.81820 0.84734 0.85493 0.86847 0.88905 0.88963 0.90712 0.92307 0.95496 0.96133 0.97268 0.98431 0.98920 1.00493 1.01421 1.03741 1.09169 1.09557 1.12241 1.13266 1.14656 1.17336 1.18084 1.21808 1.21871 1.27118 1.28139 1.33677 1.43807 1.45178 1.66695 1.68238 1.70501 1.80657 22.21554 22.40069 22.45084 22.47606 22.48099 22.52723 22.55220 22.55284 22.58427 22.64306 22.64631 22.67281 22.68705 22.74521 22.76482 22.77262 41.49010 41.52365 41.52572 41.54542 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H -0.290089 -0.290089 -0.165073 -0.165073 0.182974 0.182975 0.220027 0.220027 0.099369 0.099370 0.081236 0.081236 -0.361821 -0.361821 -0.371360 -0.371360 -0.215420 -0.215420 -0.222600 -0.222601 0.294332 0.294332 0.268045 0.268045 0.239829 0.239829 0.240551 0.240551 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.290089 -0.290089 -0.165073 -0.165073 0.182974 0.182975 0.220027 0.220027 0.099369 0.099370 0.081236 0.081236 -0.067489 -0.067489 -0.103315 -0.103315 0.024408 0.024408 0.017950 0.017950 0.00000 -3.37910782e-06 -6.48585509e-08 -1.82844835e-04 3.88992988e+02 -5.47058132e+00 2.20774236e+02 7.93547500e-04 -3.18112811e-05 6.83005431e+01 -2.9206 -0.0008 -0.0008 -0.0003 12.2692 15.6186 48.4144 58.9005 71.9902 1 2 3 4 5 6 7 8 9 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