Gaussian 09 GINC-KIMIK2102 CBGUSER 000148964 EM64L-G09RevD.01 22-Jul-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 234.14339999999987 0 1 AuxInfo=1/0/N:18,15,16,13,14,12,9,10,7,11,6,8,17,5,1,2,3,4/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s8;s5s10;s9s11;s7;s7;s13;s14;s1s2s8;s15s16;s9;s10;s12;s13;s14;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9586.inp" -scrdir="/scratch/" chk=000148964.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148964 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 18 17 27 17 5 5 11 7 8 9 13 14 10 17 12 19 11 20 12 21 15 22 16 23 18 24 18 25 26 1.3597 0.981 1.2329 1.2548 1.2547 1.4201 1.447 1.3965 1.3962 1.3949 1.395 1.3949 1.4585 1.3949 1.0878 1.395 1.0875 1.395 1.087 1.3949 1.0875 1.395 1.0874 1.3948 1.0861 1.3949 1.086 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 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 17 3 3 4 7 7 8 6 6 13 6 6 10 6 6 12 8 8 11 5 5 10 9 9 11 7 7 15 7 7 16 13 13 18 14 14 18 1 1 2 15 15 16 1 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 27 4 11 11 8 9 9 13 14 14 10 17 17 12 19 19 11 20 20 10 12 12 11 21 21 15 22 22 16 23 23 18 24 24 18 25 25 2 8 8 16 26 26 111.8608 122.0349 118.9759 118.9893 121.3206 118.8887 119.7907 119.9924 120.0015 120.0061 120.1042 121.6461 118.2496 120.1094 120.9415 118.9491 120.0 119.8814 120.1105 120.0266 119.9813 119.9921 120.0035 117.974 122.0225 119.999 120.9478 119.0531 119.9864 120.9606 119.0529 120.0046 120.0054 119.99 120.0056 120.0076 119.9868 122.4211 112.3149 125.264 119.9982 120.007 119.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 3 3 4 4 8 8 9 9 7 7 9 9 7 7 8 8 6 6 14 14 6 6 13 13 6 6 17 17 6 6 10 10 6 6 19 19 8 8 20 20 5 5 10 10 7 7 22 22 7 7 23 23 13 13 24 24 14 14 25 25 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 17 17 17 17 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 2 8 10 12 10 12 13 14 13 14 10 17 10 17 12 19 12 19 15 22 15 22 16 23 16 23 11 20 11 20 1 2 1 2 11 21 11 21 5 12 5 12 9 21 9 21 18 24 18 24 18 25 18 25 16 26 16 26 15 26 15 26 -0.0209 -179.9646 179.9844 0.0067 -0.0389 179.9834 -89.9779 90.0047 89.9966 -90.0209 179.9721 -0.0218 -0.0021 -179.9961 -179.9634 0.019 0.0114 179.9939 179.9922 0.0282 0.0096 -179.9544 -179.9829 -0.0006 -0.0003 179.982 0.0035 178.9738 179.9977 -1.032 149.9329 -30.0088 -30.0611 149.9972 -0.0222 179.9926 179.995 0.0098 -179.992 -0.0143 1.0401 -178.9822 -179.9987 -0.0141 0.0236 -179.9919 -0.0141 -179.9835 179.9507 -0.0188 -0.0046 179.9786 -179.9873 -0.004 0.0092 -179.9834 179.9786 -0.0139 0.0002 179.9927 -179.9831 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 7150 LenP2D= 24092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.27D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00704 0.01341 0.01929 0.01943 0.01993 0.02024 0.02096 0.02106 0.02154 0.02155 0.02156 0.02156 0.02157 0.02158 0.02160 0.02165 0.02177 0.02182 0.02214 0.02250 0.02471 0.05839 0.08868 0.13616 0.15801 0.15984 0.15991 0.15999 0.16003 0.16029 0.16102 0.16170 0.20491 0.21993 0.22037 0.22357 0.23298 0.23518 0.24655 0.24708 0.24950 0.25007 0.25131 0.25330 0.27314 0.34783 0.35049 0.35087 0.35135 0.35200 0.35270 0.35275 0.35282 0.35379 0.35932 0.38713 0.39146 0.42168 0.42323 0.42530 0.44569 0.45200 0.46107 0.46369 0.46436 0.46518 0.46583 0.48501 0.49839 0.51131 0.54468 0.70447 0.81508 0.89170 RFO step: Lambda=-3.16924364D-08. 1 2 0.00058953 0.00000031 0.00000036 0.00000023 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 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 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 2.65756 1.88047 2.36340 2.44152 2.43925 2.80161 2.81790 2.71146 2.69117 2.68476 2.68462 2.67486 2.83099 2.65408 2.06802 2.65618 2.06346 2.66709 2.06560 2.66270 2.07076 2.66667 2.07158 2.67385 2.06982 2.67158 2.06996 2.07017 1.89867 2.16705 2.05514 2.06099 2.16624 2.05803 2.05737 2.11158 2.09618 2.07340 2.09969 2.12819 2.05051 2.13261 2.06628 2.08347 2.08696 2.10219 2.09379 2.07932 2.08099 2.12286 2.06563 2.12902 2.08831 2.10427 2.08980 2.08890 2.10515 2.08705 2.09033 2.09867 2.08908 2.09543 2.09653 2.09029 2.09636 2.12111 1.94323 2.21783 2.08818 2.09715 2.09785 -0.02696 3.06951 -3.13421 0.00036 0.00739 -3.14122 -0.84646 2.36430 2.23403 -0.83840 3.02783 -0.22150 -0.05268 2.98118 -3.05836 0.03922 0.02600 3.12359 -3.08140 0.03738 -0.00809 3.11069 3.09386 -0.08704 0.01993 3.12222 0.03943 -3.12553 -2.99912 0.11911 2.77016 -0.41965 -0.47627 2.61711 0.01399 3.13299 -3.08318 0.03582 3.13653 0.00213 0.01819 -3.11621 3.12013 0.00059 -0.02866 3.13498 -0.00564 3.13390 -3.12443 0.01511 -0.01806 3.11980 -3.12027 0.01759 0.00772 -3.13404 -3.13181 0.00962 0.00407 -3.13736 -3.13378 0.00798 0.00001 0.00002 0.00005 0.00001 0.00002 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 0.00001 0.00001 0.00002 0.00003 -0.00007 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00008 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00011 -0.00001 0.00000 0.00001 -0.00007 0.00007 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00003 0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00011 -0.00009 0.00000 0.00000 -0.00001 -0.00002 -0.00020 0.00008 0.00011 0.00001 0.00003 -0.00017 -0.00018 -0.00033 -0.00034 -0.00016 -0.00017 -0.00001 -0.00001 0.00005 0.00008 -0.00010 -0.00007 -0.00006 -0.00004 -0.00005 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00010 0.00009 0.00012 0.00010 -0.00117 -0.00136 -0.00118 -0.00137 0.00011 0.00009 0.00007 0.00005 -0.00008 -0.00010 -0.00007 -0.00009 -0.00002 -0.00001 0.00000 0.00002 0.00007 0.00004 0.00005 0.00003 0.00004 0.00000 0.00005 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00006 0.00000 0.00000 0.00009 -0.00001 0.00000 0.00000 -0.00005 0.00002 -0.00004 -0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00006 0.00007 -0.00002 -0.00001 0.00003 -0.00004 -0.00006 0.00010 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00003 -0.00005 0.00001 0.00004 -0.00003 -0.00002 0.00006 -0.00008 -0.00006 -0.00056 -0.00056 -0.00066 -0.00066 -0.00005 -0.00027 0.00001 -0.00021 0.00030 0.00026 0.00023 0.00020 -0.00017 -0.00018 -0.00012 -0.00012 -0.00013 -0.00017 0.00009 0.00005 0.00009 0.00010 -0.00013 -0.00012 -0.00021 -0.00010 -0.00017 -0.00005 -0.00027 -0.00025 -0.00031 -0.00029 -0.00003 -0.00009 -0.00003 -0.00010 0.00006 0.00006 -0.00005 -0.00005 0.00006 0.00013 0.00006 0.00013 -0.00003 -0.00003 0.00001 0.00001 0.00010 0.00004 0.00008 0.00003 -0.00001 0.00004 0.00000 0.00004 -0.00003 -0.00007 0.00003 -0.00001 -0.00004 0.00004 0.00007 0.00002 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00005 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00015 -0.00001 -0.00001 0.00002 -0.00007 0.00009 -0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00006 0.00005 0.00004 0.00004 -0.00008 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00009 0.00011 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00006 0.00003 -0.00007 0.00012 -0.00005 -0.00003 -0.00002 0.00005 -0.00010 -0.00026 -0.00047 -0.00045 -0.00065 -0.00063 -0.00022 -0.00045 -0.00032 -0.00055 0.00013 0.00009 0.00023 0.00018 -0.00012 -0.00009 -0.00022 -0.00019 -0.00019 -0.00021 0.00004 0.00001 0.00010 0.00011 -0.00013 -0.00012 -0.00010 0.00000 -0.00005 0.00005 -0.00144 -0.00161 -0.00149 -0.00166 0.00008 -0.00001 0.00004 -0.00004 -0.00002 -0.00004 -0.00012 -0.00014 0.00004 0.00012 0.00006 0.00014 0.00004 0.00001 0.00006 0.00003 0.00014 0.00004 0.00013 0.00003 -0.00003 0.00002 0.00000 0.00005 -0.00006 -0.00011 0.00004 -0.00001 2.65752 1.88051 2.36347 2.44153 2.43928 2.80163 2.81787 2.71146 2.69118 2.68473 2.68466 2.67483 2.83104 2.65410 2.06803 2.65619 2.06347 2.66707 2.06560 2.66269 2.07078 2.66666 2.07158 2.67386 2.06983 2.67159 2.06997 2.07017 1.89882 2.16704 2.05513 2.06101 2.16618 2.05812 2.05734 2.11161 2.09618 2.07338 2.09970 2.12813 2.05056 2.13265 2.06632 2.08339 2.08699 2.10214 2.09382 2.07932 2.08100 2.12285 2.06561 2.12893 2.08842 2.10429 2.08981 2.08886 2.10514 2.08708 2.09030 2.09868 2.08907 2.09544 2.09655 2.09024 2.09640 2.12104 1.94335 2.21778 2.08815 2.09713 2.09790 -0.02706 3.06925 -3.13468 -0.00009 0.00674 3.14134 -0.84668 2.36385 2.23371 -0.83895 3.02796 -0.22141 -0.05245 2.98136 -3.05848 0.03913 0.02578 3.12340 -3.08159 0.03716 -0.00805 3.11070 3.09396 -0.08693 0.01980 3.12210 0.03933 -3.12553 -2.99917 0.11915 2.76872 -0.42126 -0.47776 2.61545 0.01407 3.13298 -3.08313 0.03578 3.13651 0.00209 0.01807 -3.11635 3.12017 0.00071 -0.02861 3.13513 -0.00560 3.13391 -3.12436 0.01514 -0.01792 3.11983 -3.12014 0.01761 0.00769 -3.13402 -3.13181 0.00967 0.00401 -3.13747 -3.13373 0.00798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.003004 0.000590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.696688e-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 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 18 17 27 17 5 5 11 7 8 9 13 14 10 17 12 19 11 20 12 21 15 22 16 23 18 24 18 25 26 1.4063 0.9951 1.2507 1.292 1.2908 1.4825 1.4912 1.4348 1.4241 1.4207 1.4206 1.4155 1.4981 1.4045 1.0944 1.4056 1.0919 1.4114 1.0931 1.409 1.0958 1.4111 1.0962 1.4149 1.0953 1.4137 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 3 3 4 7 7 8 6 6 13 6 6 10 6 6 12 8 8 11 5 5 10 9 9 11 7 7 15 7 7 16 13 13 18 14 14 18 1 1 2 15 15 16 1 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 27 4 11 11 8 9 9 13 14 14 10 17 17 12 19 19 11 20 20 10 12 12 11 21 21 15 22 22 16 23 23 18 24 24 18 25 25 2 8 8 16 26 26 108.7859 124.1628 117.7509 118.0862 124.1166 117.9164 117.8785 120.9848 120.102 118.7972 120.3033 121.9362 117.4858 122.1895 118.389 119.374 119.5743 120.4467 119.9655 119.1361 119.232 121.6306 118.3519 121.984 119.6516 120.5656 119.7366 119.685 120.6161 119.5789 119.7669 120.2447 119.6956 120.0595 120.1221 119.7648 120.1127 121.5307 111.3388 127.0725 119.6441 120.1578 120.1981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 3 3 4 4 8 8 9 9 7 7 9 9 7 7 8 8 6 6 14 14 6 6 13 13 6 6 17 17 6 6 10 10 6 6 19 19 8 8 20 20 5 5 10 10 7 7 22 22 7 7 23 23 13 13 24 24 14 14 25 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 17 17 17 17 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 2 8 10 12 10 12 13 14 13 14 10 17 10 17 12 19 12 19 15 22 15 22 16 23 16 23 11 20 11 20 1 2 1 2 11 21 11 21 5 12 5 12 9 21 9 21 18 24 18 24 18 25 18 25 16 26 16 26 15 26 15 -1.5445 175.8698 -179.5772 0.0206 0.4234 180.0212 -48.4984 135.4646 128.0003 -48.0367 173.4816 -12.691 -3.0183 170.8091 -175.2312 2.2474 1.4898 178.9683 -176.5514 2.1415 -0.4636 178.2293 177.2652 -4.9869 1.1419 178.8898 2.2591 -179.0796 -171.8371 6.8242 158.7184 -24.044 -27.2883 149.9493 0.8015 179.5068 -176.653 2.0523 179.7099 0.1222 1.0421 -178.5456 178.7704 0.0341 -1.6422 179.6214 -0.3229 179.559 -179.0164 0.8655 -1.0349 178.7513 -178.7785 1.0076 0.4421 -179.5674 -179.4394 0.5512 0.2332 -179.7573 -179.5521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 AuxInfo=1/0/N:18,15,16,13,14,12,9,10,7,11,6,8,17,5,1,2,3,4/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s8;s5s10;s9s11;s7;s7;s13;s14;s1s2s8;s15s16;s9;s10;s12;s13;s14;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272963 0.000000 6.162577 7.051681 0.000000 4.772879 6.152160 2.195199 0.000000 4.955826 5.979758 1.254781 1.254686 0.000000 3.593675 2.963377 4.943891 4.944647 4.212926 0.000000 4.161391 2.806233 6.357242 6.368706 5.659632 1.446951 0.000000 2.341326 2.392397 4.721655 4.122550 3.714628 1.396548 2.478886 0.000000 4.713189 4.336409 4.121424 4.721742 3.714288 1.396190 2.448466 2.416028 0.000000 2.712863 3.560526 3.570216 2.728445 2.438290 2.418714 3.752391 1.394877 2.789861 0.000000 4.082365 4.764027 2.305971 2.306049 1.420070 2.792856 4.239593 2.416114 2.416155 1.395011 0.000000 4.908386 5.075311 2.727295 3.569859 2.437735 2.418464 3.732335 2.789789 1.394874 2.416134 1.395012 0.000000 4.568197 3.407137 7.145679 7.160613 6.470249 2.461116 1.394850 3.334601 3.301342 4.582411 5.082205 4.558188 0.000000 4.890534 3.029053 7.146743 7.161414 6.471216 2.461370 1.395014 3.335051 3.301778 4.583128 5.082997 4.558999 2.416168 0.000000 5.569669 4.079655 8.506993 8.527326 7.844932 3.739686 2.415994 4.590494 4.550735 5.902725 6.445682 5.871796 1.394913 2.789921 0.000000 5.836849 3.769517 8.507977 8.528040 7.845792 3.739874 2.416064 4.590802 4.551135 5.903290 6.446361 5.872515 2.789785 1.395007 2.415962 0.000000 1.359684 1.232916 6.003032 5.009878 4.886816 2.492954 2.913936 1.458474 3.764591 2.449212 3.736019 4.247818 3.541359 3.541616 4.543625 4.543736 0.000000 6.133576 4.235996 9.112177 9.134647 8.449217 4.236767 2.789815 5.103970 5.061281 6.462759 7.029250 6.429079 2.416020 2.416231 1.394802 1.394936 4.969544 0.000000 5.684616 5.054775 4.766200 5.675002 4.580069 2.166673 2.675451 3.408819 1.087806 3.877536 3.394777 2.144270 3.361568 3.361872 4.425563 4.425910 4.655506 4.871391 0.000000 2.407746 3.804325 3.914831 2.425563 2.666931 3.403150 4.630031 2.154027 3.877267 1.087501 2.156585 3.402395 5.401711 5.394887 6.677492 6.671960 2.649214 7.228895 4.964931 0.000000 5.969879 6.140904 2.459907 3.945960 2.698716 3.389132 4.580786 3.876305 2.133002 3.414422 2.176182 1.087005 5.339695 5.340550 6.601415 6.602221 5.334554 7.149667 2.431304 4.319102 0.000000 4.476233 3.856476 6.870614 6.882390 6.214918 2.696528 2.165270 3.400710 3.376600 4.468716 4.908276 4.450274 1.087494 3.407988 2.145170 3.877172 3.699399 3.395053 3.518750 5.252294 5.198449 0.000000 5.048639 3.244494 6.872696 6.884129 6.216893 2.697053 2.165461 3.401786 3.377327 4.470308 4.909908 4.451793 3.407943 1.087384 3.877197 2.145163 3.700223 3.395157 3.519084 5.240083 5.199982 4.317460 0.000000 6.163982 4.874315 9.212492 9.234065 8.567957 4.613163 3.400238 5.399589 5.360809 6.666225 7.202311 6.634770 2.154195 3.875994 1.086073 3.400122 5.292144 2.153933 5.198264 7.404452 7.324787 2.466167 4.963260 0.000000 6.589042 4.407915 9.214133 9.235279 8.569390 4.613435 3.400298 5.400079 5.361405 6.667149 7.203417 6.635908 3.875780 2.154240 3.400006 1.085995 5.292348 2.153955 5.198762 7.395623 7.326080 4.963157 2.466202 4.296825 0.000000 7.052132 5.106010 10.189752 10.214851 9.535166 5.322767 3.875816 6.165063 6.120804 7.533509 8.115219 7.497315 3.400202 3.400322 2.154053 2.154045 5.934056 1.086001 5.864424 8.274219 8.188895 4.289260 4.289249 2.480790 2.480632 0.000000 0.981022 2.389537 7.116373 5.627392 5.896078 4.376379 4.716672 3.209215 5.584876 3.672797 5.052903 5.863589 5.017565 5.311081 5.836707 6.090734 1.950512 6.326680 6.514198 3.288408 6.932638 4.982717 5.499936 6.368321 6.778266 7.152342 0.000000 0.9049627 0.2492295 0.2115773 -10.05221 -9.98250 -9.95458 -9.95391 -9.94882 -9.94854 -9.94013 -9.92290 -9.91247 -9.91093 -9.91024 -9.90907 -9.90864 -1.15119 -1.05082 -0.98038 -0.96167 -0.84967 -0.80486 -0.77544 -0.74128 -0.70961 -0.68901 -0.65331 -0.64183 -0.59253 -0.56457 -0.55994 -0.54067 -0.50968 -0.49742 -0.48763 -0.48037 -0.46575 -0.44478 -0.43864 -0.43021 -0.42697 -0.42019 -0.41120 -0.40500 -0.38551 -0.37305 -0.36461 -0.35892 -0.35029 -0.33475 -0.31497 -0.31207 -0.29532 -0.27862 -0.27202 -0.26901 -0.26696 -0.25254 -0.24029 -0.23638 -0.22551 -0.14016 -0.10383 -0.05933 -0.04302 -0.04028 -0.01648 0.02924 0.07488 0.08078 0.08975 0.09408 0.11105 0.12641 0.13158 0.13772 0.14034 0.14528 0.14741 0.15018 0.16131 0.18008 0.19050 0.19608 0.20459 0.21398 0.22197 0.22423 0.23211 0.24358 0.25257 0.26790 0.26894 0.28400 0.28640 0.29031 0.29997 0.31091 0.32333 0.32463 0.33585 0.34326 0.35028 0.35484 0.36448 0.36640 0.37516 0.37918 0.38033 0.39082 0.39339 0.40687 0.41145 0.42039 0.42950 0.43742 0.44139 0.45178 0.47019 0.48177 0.48555 0.48710 0.49479 0.51803 0.53046 0.53697 0.55662 0.57767 0.57951 0.60264 0.60943 0.61958 0.62078 0.63234 0.64082 0.64735 0.66399 0.67197 0.67706 0.68656 0.70508 0.72810 0.74167 0.74673 0.77712 0.78463 0.80835 0.81855 0.84077 0.85387 0.90275 0.90656 0.91811 0.91969 0.92345 0.94309 0.96670 1.00137 1.00950 1.02711 1.04116 1.08748 1.10799 1.11051 1.15772 1.16221 1.18611 1.20464 1.25402 1.29846 1.32077 1.38677 1.43868 1.50992 1.55615 1.59064 1.71604 1.78155 22.22723 22.41652 22.48283 22.54650 22.55219 22.56069 22.59975 22.65249 22.67648 22.68478 22.69846 22.78318 22.79618 31.34631 41.44328 41.45949 41.54332 41.57759 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82717 -18.80030 -18.80016 -18.77619 -14.22142 -10.05221 -9.98250 -9.95458 -9.95391 -9.94882 -9.94854 -9.94013 -9.92290 -9.91247 -9.91093 -9.91024 -9.90907 -9.90864 -1.15119 -1.05082 -0.98038 -0.96167 -0.84967 -0.80486 -0.77544 -0.74128 -0.70961 -0.68901 -0.65331 -0.64183 -0.59253 -0.56457 -0.55994 -0.54067 -0.50968 -0.49742 -0.48763 -0.48037 -0.46575 -0.44478 -0.43864 -0.43021 -0.42697 -0.42019 -0.41120 -0.40500 -0.38551 -0.37305 -0.36461 -0.35892 -0.35029 -0.33475 -0.31497 -0.31207 -0.29532 -0.27862 -0.27202 -0.26901 -0.26696 -0.25254 -0.24029 -0.23638 -0.22551 -0.14016 -0.10383 -0.05933 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5.801421 1.491166 0.000000 2.399018 2.463201 4.814432 4.191249 3.790405 1.434841 2.585042 0.000000 4.837097 4.427800 4.178057 4.797968 3.775174 1.424107 2.498019 2.449040 0.000000 2.731526 3.630779 3.645096 2.776052 2.490545 2.472230 3.863698 1.415477 2.815965 0.000000 4.132651 4.829511 2.377177 2.380337 1.482548 2.833656 4.319957 2.437861 2.418090 1.405587 0.000000 5.026294 5.172422 2.774776 3.653002 2.496705 2.476218 3.809174 2.844527 1.404478 2.459346 1.411362 0.000000 4.325129 3.046067 7.407783 7.203113 6.623203 2.534420 1.420716 3.184633 3.647242 4.509514 5.180321 4.856509 0.000000 5.606140 3.922130 7.169730 7.481094 6.641997 2.523240 1.420642 3.748843 3.043861 4.938101 5.189197 4.419378 2.445641 0.000000 5.501249 3.950333 8.744387 8.610399 8.006645 3.826374 2.457600 4.557287 4.820544 5.907330 6.553579 6.118116 1.409039 2.821780 0.000000 6.552918 4.652807 8.548657 8.846372 8.025703 3.821619 2.459979 4.967927 4.387741 6.241595 6.563925 5.782764 2.823959 1.411143 2.445307 0.000000 1.406321 1.250660 6.116433 5.077672 4.976170 2.564597 3.076370 1.498096 3.838137 2.491031 3.784246 4.333804 3.224792 4.229952 4.424337 5.199068 0.000000 6.513438 4.669927 9.257220 9.351021 8.630939 4.334169 2.844215 5.300367 5.126751 6.654579 7.153130 6.515335 2.448652 2.447924 1.414943 1.413739 5.284655 0.000000 5.815663 5.139237 4.835354 5.767283 4.655488 2.169713 2.666651 3.437628 1.094351 3.909717 3.411319 2.162863 3.837142 2.776122 4.779132 3.986410 4.724050 4.846975 0.000000 2.373155 3.880955 3.977143 2.440274 2.695578 3.464662 4.759104 2.182279 3.907776 1.091937 2.168228 3.442981 5.240953 5.881232 6.622896 7.140060 2.691607 7.463063 5.001566 0.000000 6.082394 6.248101 2.434360 3.979391 2.698123 3.473611 4.685968 3.937355 2.189448 3.441009 2.170986 1.093069 5.763152 5.111348 6.954536 6.431628 5.425183 7.248871 2.520610 4.331996 0.000000 3.704011 2.982571 7.219886 6.784326 6.343324 2.751710 2.182571 2.976809 3.910005 4.180481 4.986691 4.905370 1.095799 3.440678 2.171512 3.919614 2.888814 3.438963 4.305316 4.768489 5.859113 0.000000 6.008416 4.414620 6.787903 7.296835 6.380756 2.732189 2.181156 3.965812 2.862706 4.959975 5.004949 4.117253 3.440133 1.096234 3.917849 2.174645 4.633267 3.439343 2.491916 5.938344 4.679340 4.348875 0.000000 5.840516 4.474201 9.507347 9.242306 8.722694 4.703149 3.446792 5.258388 5.736227 6.575423 7.307826 6.971897 2.171215 3.917033 1.095300 3.439263 4.952861 2.180441 5.740234 7.192228 7.823532 2.494358 5.013136 0.000000 7.520751 5.537995 9.187275 9.629205 8.754028 4.695700 3.449270 5.879584 5.083807 7.101035 7.324372 6.445268 3.919290 2.173916 3.439890 1.095377 6.141009 2.179991 4.543790 8.020527 6.986924 5.014978 2.499239 4.347511 0.000000 7.461468 5.566900 10.334989 10.442484 9.723370 5.429585 3.939697 6.375561 6.191218 7.739440 8.246649 7.585543 3.441009 3.441248 2.181652 2.180998 6.271629 1.095489 5.842769 8.528073 8.286465 4.342484 4.344456 2.513951 2.514325 0.000000 0.995102 2.384191 7.213672 5.624547 5.950718 4.490854 4.933732 3.258615 5.699967 3.693133 5.098469 5.971985 4.731433 6.094652 5.743448 6.904685 1.967052 6.757429 6.637500 3.271601 7.037056 4.125276 6.552981 5.974374 7.854335 7.625919 0.000000 0.8240663 0.2440711 0.1981110 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= 191 191 191 191 192 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 7104 LenP2D= 23783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.55D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -854.852048133922 -854.882346440459 -0.030298306537 -852.616385464397 2.265960976062 -855.062598438842 -2.446212974445 -855.177278039068 -0.114679600226 -854.925460165338 0.251817873730 -855.240176652316 -0.314716486978 -855.272761594859 -0.032584942543 -855.278206785547 -0.005445190688 -855.279809956119 -0.001603170572 -855.279847033051 -0.000037076932 -855.279850838405 -0.000003805354 -855.279775082088 0.000075756317 -855.279750137995 0.000024944093 -855.279778236511 -0.000028098516 -855.279779220669 -0.000000984158 -855.279779545977 -0.000000325308 -855.279779655870 -0.000000109892 -855.279779667133 -0.000000011263 -855.279779668049 -0.000000000916 -855.279779668164 -0.000000000115 -855.279779668188 -0.000000000024 -855.279779668 22 8.526472865706e+02 -4.454046799851e+03 1.518406614436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153739. IVT= 138988 IEndB= 138988 NGot= 2818572288 MDV= 2624358750 LenX= 2624358750 LenY= 2624319105 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72180055e+00 5.60550899e-02 -2.28653941e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.023944186 -0.013040025 -0.014754873 -0.028368636 -0.008724183 0.012603321 0.018778524 0.047823950 -0.001612577 0.017799957 -0.048234372 0.001789414 0.004473673 -0.000742776 0.000550788 0.000822539 0.006816261 0.002778479 -0.011810342 0.000895583 -0.000058230 0.016990496 -0.000539053 -0.002775699 0.008348687 0.005914525 -0.000350900 0.011865098 -0.009723826 0.000850552 -0.028290292 -0.000607076 0.000330661 0.000038839 0.019595466 -0.000898695 -0.000567671 0.000491661 -0.012438622 -0.002902001 0.003610546 0.012300902 -0.006086462 -0.000030668 -0.008565329 -0.003633157 0.001425049 0.008844987 -0.004925835 0.004681450 0.002867187 -0.013050313 0.000216016 -0.000813189 -0.004409793 0.001667380 -0.000252295 0.002921364 -0.002172899 -0.001716220 0.007666481 0.000759539 0.000027806 0.004931437 -0.000398390 -0.003995360 0.004615651 -0.001062149 0.003538888 -0.003028192 -0.000022620 -0.005809336 -0.003017877 0.000108232 0.005741741 -0.006753250 0.000095043 -0.000119163 -0.006353111 -0.008802663 0.001935765 0.048234372 0.011391867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -855.300410264404 -855.300596050277 -0.000185785872 -855.300596316556 -0.000000266279 -855.300595110948 0.000001205608 -855.300596357131 -0.000001246183 -855.300576966548 0.000019390583 -855.300574403647 0.000002562901 -855.300577229684 -0.000002826037 -855.300577150319 0.000000079365 -855.300577275637 -0.000000125318 -855.300577281249 -0.000000005612 -855.300577281359 -0.000000000111 -855.300577281410 -0.000000000051 -855.300577281421 -0.000000000011 -855.300577281 14 8.513575395636e+02 -4.398967358051e+03 1.491650720329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153739. IVT= 138988 IEndB= 138988 NGot= 2818572288 MDV= 2624358750 LenX= 2624358750 LenY= 2624319105 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825926 -18.806418 -18.806333 -18.782930 -14.217426 -10.057776 -9.986729 -9.965614 -9.963742 -9.953103 -9.952418 -9.945358 -9.938665 -9.924173 -9.923980 -9.922664 -9.922027 -9.921267 -1.115732 -1.032928 -0.960465 -0.952538 -0.836657 -0.797450 -0.761575 -0.734822 -0.702122 -0.691430 -0.647537 -0.633359 -0.587895 -0.564709 -0.558378 -0.532545 -0.509184 -0.486509 -0.475307 -0.474555 -0.458569 -0.448929 -0.437148 -0.427862 -0.420523 -0.416014 -0.413555 -0.405543 -0.389006 -0.377105 -0.363958 -0.356161 -0.352329 -0.337992 -0.321855 -0.317816 -0.292492 -0.279680 -0.276860 -0.268956 -0.263414 -0.250203 -0.244475 -0.241218 -0.230615 -0.146132 -0.111600 -0.073995 -0.052440 -0.043436 -0.023426 0.025024 0.052212 0.065594 0.081491 0.086010 0.098031 0.117086 0.119678 0.126569 0.128008 0.131522 0.141129 0.149770 0.155591 0.166363 0.173735 0.189316 0.198122 0.200803 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13237 0.85938 0.95299 0.89518 1.20802 1.01641 1.21969 0.44072 0.24044 0.46478 1.13256 0.85911 0.97867 0.86276 1.04779 1.26794 1.05299 0.24062 0.41539 0.35347 1.13276 0.85882 0.99168 0.93017 1.27438 0.97102 1.03948 0.39870 0.24197 0.36576 1.13277 0.85881 0.99227 0.92947 1.26561 0.98775 1.03115 0.39328 0.24902 0.35976 1.15966 0.83047 0.89476 0.64500 1.00486 0.94309 0.96070 0.17811 0.06287 0.29816 1.17441 0.81372 0.75879 0.49295 0.92669 0.91055 0.73825 -0.13141 -0.15564 0.19912 1.17434 0.81388 0.75295 0.45080 0.89017 0.82467 0.89129 -0.14352 0.13398 -0.14341 1.17431 0.81384 0.74765 0.49699 0.91589 0.88557 0.81253 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N C C C C C C C C C C C C C H H H H H H H H H -0.429977 -0.211304 -0.204743 -0.199883 0.022324 0.272575 0.354855 0.125264 -0.355413 -0.472959 0.405421 -0.381145 -0.370321 -0.398473 -0.220920 -0.229187 0.069349 -0.234199 0.267362 0.326322 0.291327 0.240533 0.246092 0.231618 0.230935 0.234175 0.390372 0.00000 -1.94040101e+00 2.20859706e-01 -1.41637451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9320 0.5614 -0.3600 4.9769 -122.8899 -93.9687 -99.1877 -6.4470 3.2940 7.3344 -17.5411 11.3801 6.1611 -6.4470 3.2940 7.3344 -212.8444 -42.5092 6.6947 7.8166 8.9502 -0.1918 -6.6728 2.1310 -3.8464 -21.1091 -5465.3074 -1044.6121 -347.5728 -116.8034 28.6198 30.5472 -61.2993 0.4558 -130.9392 -1156.9298 -839.7170 -269.5519 -16.3255 -3.2833 14.2527 0 -855.3005773 5.283E-9 1.713E-5 -13.0414059,8.4608136,4.5805923,-4.7932067,2.4490328,5.4529548 C01 [X(C13H9N1O4)] -1.940401 0.2208597 -0.1416375 @ 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-0.000005612 234.14339999999987 AuxInfo=1/0/N:18,15,16,13,14,12,9,10,7,11,6,8,17,5,1,2,3,4/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s8;s5s10;s9s11;s7;s7;s13;s14;s1s2s8;s15s16;s9;s10;s12;s13;s14;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000148964 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:18,15,16,13,14,12,9,10,7,11,6,8,17,5,1,2,3,4/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s8;s5s10;s9s11;s7;s7;s13;s14;s1s2s8;s15s16;s9;s10;s12;s13;s14;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2811.inp" -scrdir="/scratch/" chk=000148964-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148964 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000127 0.000035 0.012704 0.004375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.083511e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1200.6585386632 198 468 198 63 63 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 27 27 27 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 0 234.14339999999987 AuxInfo=1/0/N:18,15,16,13,14,12,9,10,7,11,6,8,17,5,1,2,3,4/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s8;s5s10;s9s11;s7;s7;s13;s14;s1s2s8;s15s16;s9;s10;s12;s13;s14;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319799 0.000000 6.265241 7.176713 0.000000 4.771304 6.242368 2.282188 0.000000 5.014038 6.087535 1.291995 1.290794 0.000000 3.719875 3.053753 5.050329 5.052327 4.316122 0.000000 4.377340 3.017294 6.490080 6.523047 5.801421 1.491165 0.000000 2.399017 2.463201 4.814431 4.191248 3.790405 1.434842 2.585042 0.000000 4.837096 4.427800 4.178057 4.797967 3.775173 1.424107 2.498019 2.449040 0.000000 2.731526 3.630780 3.645095 2.776051 2.490545 2.472230 3.863698 1.415477 2.815964 0.000000 4.132651 4.829512 2.377176 2.380336 1.482547 2.833657 4.319958 2.437861 2.418090 1.405587 0.000000 5.026294 5.172422 2.774776 3.653001 2.496706 2.476219 3.809174 2.844527 1.404477 2.459346 1.411362 0.000000 4.325128 3.046066 7.407782 7.203112 6.623203 2.534419 1.420715 3.184632 3.647242 4.509514 5.180321 4.856508 0.000000 5.606141 3.922130 7.169730 7.481094 6.641998 2.523240 1.420642 3.748844 3.043861 4.938101 5.189198 4.419378 2.445641 0.000000 5.501249 3.950333 8.744387 8.610399 8.006645 3.826374 2.457600 4.557287 4.820544 5.907330 6.553580 6.118116 1.409040 2.821781 0.000000 6.552918 4.652807 8.548657 8.846372 8.025703 3.821619 2.459979 4.967928 4.387742 6.241595 6.563925 5.782764 2.823959 1.411143 2.445307 0.000000 1.406321 1.250660 6.116433 5.077672 4.976170 2.564597 3.076371 1.498096 3.838136 2.491031 3.784246 4.333804 3.224791 4.229953 4.424337 5.199068 0.000000 6.513438 4.669927 9.257220 9.351021 8.630939 4.334169 2.844215 5.300368 5.126751 6.654579 7.153131 6.515335 2.448652 2.447924 1.414943 1.413740 5.284655 0.000000 5.815663 5.139237 4.835354 5.767283 4.655489 2.169713 2.666651 3.437629 1.094351 3.909717 3.411319 2.162863 3.837142 2.776121 4.779132 3.986409 4.724050 4.846975 0.000000 2.373155 3.880955 3.977142 2.440274 2.695577 3.464662 4.759105 2.182278 3.907775 1.091936 2.168227 3.442981 5.240953 5.881232 6.622896 7.140060 2.691607 7.463063 5.001566 0.000000 6.082394 6.248102 2.434360 3.979390 2.698123 3.473611 4.685969 3.937356 2.189448 3.441009 2.170986 1.093069 5.763152 5.111348 6.954536 6.431629 5.425183 7.248872 2.520610 4.331996 0.000000 3.704011 2.982570 7.219886 6.784325 6.343324 2.751709 2.182571 2.976809 3.910005 4.180481 4.986692 4.905370 1.095799 3.440678 2.171512 3.919614 2.888814 3.438963 4.305316 4.768489 5.859114 0.000000 6.008416 4.414621 6.787903 7.296835 6.380756 2.732190 2.181156 3.965813 2.862707 4.959976 5.004950 4.117254 3.440132 1.096233 3.917848 2.174644 4.633267 3.439343 2.491916 5.938345 4.679341 4.348874 0.000000 5.840515 4.474200 9.507346 9.242305 8.722694 4.703148 3.446791 5.258388 5.736227 6.575423 7.307826 6.971896 2.171215 3.917033 1.095300 3.439263 4.952861 2.180441 5.740234 7.192228 7.823532 2.494358 5.013135 0.000000 7.520751 5.537995 9.187275 9.629205 8.754029 4.695700 3.449270 5.879585 5.083808 7.101036 7.324373 6.445268 3.919290 2.173916 3.439890 1.095377 6.141010 2.179991 4.543790 8.020528 6.986925 5.014977 2.499239 4.347511 0.000000 7.461468 5.566901 10.334989 10.442484 9.723370 5.429585 3.939697 6.375562 6.191219 7.739441 8.246650 7.585544 3.441010 3.441248 2.181652 2.180999 6.271630 1.095489 5.842769 8.528074 8.286465 4.342485 4.344456 2.513952 2.514324 0.000000 0.995102 2.384191 7.213671 5.624546 5.950718 4.490854 4.933732 3.258614 5.699967 3.693133 5.098469 5.971985 4.731432 6.094653 5.743448 6.904685 1.967051 6.757430 6.637500 3.271601 7.037056 4.125276 6.552982 5.974374 7.854336 7.625920 0.000000 C13H9NO4 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 0 234.14339999999987 AuxInfo=1/0/N:18,15,16,13,14,12,9,10,7,11,6,8,17,5,1,2,3,4/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s8;s5s10;s9s11;s7;s7;s13;s14;s1s2s8;s15s16;s9;s10;s12;s13;s14;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8240663 0.2440711 0.1981110 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= 8001 NPrTT= 42021 LenC2= 7104 LenP2D= 23783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.55D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -854.864822598652 -854.885524857875 -0.020702259223 -852.619138900748 2.266385957127 -855.036538655127 -2.417399754378 -855.206471123117 -0.169932467991 -854.820211932317 0.386259190801 -855.243018070288 -0.422806137971 -855.290136580356 -0.047118510068 -855.298270222920 -0.008133642564 -855.300632640603 -0.002362417683 -855.300690364254 -0.000057723651 -855.300697300926 -0.000006936672 -855.300600273019 0.000097027907 -855.300594705194 0.000005567825 -855.300600759878 -0.000006054684 -855.300601063517 -0.000000303639 -855.300601213128 -0.000000149611 -855.300601256368 -0.000000043240 -855.300601261230 -0.000000004862 -855.300601261389 -0.000000000158 -855.300601261405 -0.000000000016 -855.300601261393 0.000000000012 -855.300601261 22 8.513573334761e+02 -4.398967095298e+03 1.491650621897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154063. IVT= 139312 IEndB= 139312 NGot= 2818572288 MDV= 2624358426 LenX= 2624358426 LenY= 2624318781 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022929. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.01D-14 1.19D-09 XBig12= 9.34D+02 2.07D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.01D-14 1.19D-09 XBig12= 7.62D+02 7.80D+00. 81 vectors produced by pass 2 Test12= 1.01D-14 1.19D-09 XBig12= 1.64D+00 1.38D-01. 81 vectors produced by pass 3 Test12= 1.01D-14 1.19D-09 XBig12= 2.03D-03 4.23D-03. 72 vectors produced by pass 4 Test12= 1.01D-14 1.19D-09 XBig12= 3.61D-07 4.61D-05. 19 vectors produced by pass 5 Test12= 1.01D-14 1.19D-09 XBig12= 3.54D-11 6.86D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.19D-09 XBig12= 8.12D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.474 0.579 162.140 2.159 14.497 86.057 558.635 -0.155 390.054 16.885 43.950 159.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1287.200S 2017-07-22T14:20:14.000+02:00 -18.82593 -18.80642 -18.80634 -18.78292 -14.21743 -10.05777 -9.98673 -9.96561 -9.96374 -9.95310 -9.95242 -9.94535 -9.93867 -9.92418 -9.92399 -9.92267 -9.92203 -9.92128 -1.11574 -1.03293 -0.96047 -0.95254 -0.83666 -0.79746 -0.76158 -0.73482 -0.70212 -0.69143 -0.64754 -0.63336 -0.58789 -0.56471 -0.55838 -0.53255 -0.50919 -0.48652 -0.47531 -0.47455 -0.45857 -0.44893 -0.43715 -0.42786 -0.42052 -0.41602 -0.41356 -0.40554 -0.38900 -0.37710 -0.36396 -0.35616 -0.35233 -0.33800 -0.32186 -0.31782 -0.29249 -0.27968 -0.27686 -0.26896 -0.26342 -0.25020 -0.24448 -0.24121 -0.23061 -0.14613 -0.11160 -0.07399 -0.05244 -0.04344 -0.02342 0.02502 0.05221 0.06560 0.08146 0.08601 0.09803 0.11709 0.11967 0.12657 0.12801 0.13152 0.14112 0.14977 0.15559 0.16637 0.17374 0.18933 0.19812 0.20081 0.21059 0.22137 0.22502 0.24048 0.24811 0.25972 0.26178 0.27534 0.27844 0.28474 0.29752 0.30392 0.31110 0.32329 0.32612 0.33754 0.34407 0.34604 0.35110 0.36075 0.36824 0.37318 0.37623 0.38029 0.39001 0.39384 0.39519 0.41401 0.42485 0.42876 0.43412 0.43948 0.45307 0.46224 0.47341 0.47824 0.48584 0.50118 0.52426 0.52697 0.54141 0.55222 0.55967 0.58725 0.59031 0.59945 0.60563 0.61088 0.61698 0.62748 0.64262 0.66123 0.67351 0.67821 0.71060 0.72171 0.72528 0.73536 0.77555 0.78420 0.80787 0.82181 0.83053 0.84210 0.88350 0.89642 0.90594 0.91913 0.93892 0.94370 0.96541 0.98055 1.01009 1.03273 1.04240 1.07568 1.10079 1.11444 1.13819 1.16411 1.18749 1.19315 1.24986 1.28861 1.34939 1.37149 1.42175 1.48243 1.54138 1.58822 1.70817 1.74384 22.22379 22.40704 22.47369 22.53039 22.54170 22.55364 22.58735 22.63560 22.65997 22.67840 22.68528 22.75035 22.76169 31.33670 41.44136 41.44306 41.53215 41.55074 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 O O O O N C C C C C C C C C C C C C H H H H H H H H H -0.429983 -0.211334 -0.204723 -0.199865 0.022319 0.272916 0.354663 0.125092 -0.355442 -0.472984 0.405301 -0.380994 -0.370360 -0.398427 -0.220891 -0.229185 0.069392 -0.234213 0.267363 0.326318 0.291302 0.240556 0.246077 0.231608 0.230934 0.234185 0.390373 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C C C C C C C C C C -0.039609 -0.211334 -0.204723 -0.199865 0.022319 0.272916 0.354663 0.125092 -0.088079 -0.146666 0.405301 -0.089691 -0.129804 -0.152351 0.010717 0.001750 0.069392 -0.000028 0.00000 -1.94288095e+00 -1.52153982e-01 1.88869940e-01 2.82473945e+02 5.78592459e-01 1.62140101e+02 2.15882485e+00 1.44966545e+01 8.60574551e+01 -0.0007 -0.0005 0.0002 2.7933 7.6826 8.4485 41.0911 46.8816 55.2629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.0489 46.8492 55.2371 62.5375 90.4964 141.4410 144.8808 173.3949 230.4627 238.2727 305.6336 334.9767 350.5425 403.6645 413.2200 440.4650 490.4405 512.0703 538.0950 571.4967 596.7974 614.0751 616.9021 641.8355 672.9812 701.0743 708.3849 726.5949 738.8254 760.1991 786.2387 850.8023 861.5505 867.4121 925.3399 966.1587 976.5223 987.9587 991.2228 996.9747 997.7888 1003.4892 1037.4080 1085.6128 1095.1838 1129.5023 1158.1563 1175.6061 1193.8481 1213.4092 1257.1388 1287.8315 1299.3371 1317.3936 1362.8397 1375.7852 1388.1643 1404.2184 1438.4958 1464.0908 1494.6076 1573.2844 1585.7984 1601.9551 1611.3135 1649.3657 3126.7543 3129.8391 3141.7433 3152.8266 3156.4732 3168.5641 3185.2549 3196.4758 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