Gaussian 09 GINC-KIMIK2073 CBGUSER 000189310 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.15349999999984 0 1 AuxInfo=1/0/N:18,20,16,17,15,12,10,13,8,9,7,14,11,19,6,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;;s7;s3s6s9;s8;s1s10;s2s9;s12s13;s9;s14;s16;s4s5s8;s17s18;s6;s10;s12;s15;s16;s17;s18;s20;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19865.inp" -scrdir="/scratch/" chk=000189310.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 000189310 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 13 14 15 16 16 17 17 18 18 20 13 29 14 30 11 19 31 19 7 11 21 8 10 12 19 11 14 16 13 22 15 23 15 17 24 18 25 20 26 20 27 28 1.3641 0.9921 1.3684 0.992 1.215 1.3823 0.9953 1.2213 1.4089 1.4243 1.0516 1.4346 1.4057 1.4145 1.4533 1.4893 1.4076 1.4085 1.3937 1.0996 1.3825 1.0974 1.4139 1.4056 1.0835 1.3934 1.096 1.3932 1.0857 1.4025 1.0886 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 19 7 7 11 6 6 8 7 7 12 11 11 14 7 7 13 3 3 6 8 8 15 1 1 10 2 2 9 12 12 13 9 9 18 14 14 20 16 16 20 4 4 5 17 17 18 1 2 4 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 29 30 31 11 21 21 8 10 10 12 19 19 14 16 16 13 22 22 6 9 9 15 23 23 10 15 15 9 17 17 13 24 24 18 25 25 20 26 26 20 27 27 5 8 8 18 28 28 112.5784 113.1136 111.6232 126.1269 116.4945 117.3244 119.1444 121.7182 119.1367 119.2628 121.9666 118.7695 125.3197 117.051 117.6021 119.31 121.3291 119.361 122.1954 122.4226 115.3141 121.866 118.2922 119.8418 115.5338 121.7307 122.7354 116.1452 121.66 122.1902 117.6886 121.1656 121.1458 120.947 118.6051 120.4476 118.5777 120.6524 120.7694 120.1503 119.9419 119.9074 117.3633 112.7047 129.932 120.5158 119.7111 119.7729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 31 31 11 11 21 21 7 7 21 21 6 6 10 10 6 6 8 8 7 7 19 19 7 7 12 12 14 14 16 16 11 11 16 16 11 11 14 14 7 7 22 22 8 8 23 23 1 1 10 10 2 2 9 9 9 9 25 25 14 14 26 26 16 16 27 27 1 1 2 2 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 13 13 14 14 19 19 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 19 19 19 19 11 11 11 11 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 10 15 9 17 5 8 8 10 8 10 3 9 3 9 12 19 12 19 13 22 13 22 15 23 15 23 4 5 4 5 3 6 3 6 2 17 2 17 18 25 18 25 1 15 1 15 13 24 13 24 12 24 12 24 20 26 20 26 20 27 20 27 18 28 18 28 17 28 17 28 -179.9384 0.0084 173.2492 -7.5181 -0.322 179.6438 177.5105 -2.1822 -5.2534 175.0539 -1.3336 -178.4032 -178.5493 4.3811 -179.9836 -0.3814 -0.2829 179.3194 179.91 -0.0955 0.2173 -179.7883 0.1458 -179.9077 -179.4692 0.4772 -179.3369 0.6236 0.2673 -179.7723 147.8936 -35.0442 -30.1568 146.9054 -0.2581 -179.4863 177.7825 -1.4457 179.6783 -0.1383 1.4733 -178.3432 179.9336 -0.0127 -0.0611 179.9927 0.0562 -179.9852 -179.8895 0.0692 179.9307 -0.0279 -0.1263 179.915 -178.5964 1.1676 0.5896 -179.6463 -0.6708 179.5655 179.1423 -0.6213 0.2745 -179.9141 -179.4893 0.3221 -0.233 179.9557 179.5308 -0.2805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8793 LenP2D= 28640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.85D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00561 0.00674 0.01437 0.01548 0.01666 0.01677 0.01757 0.01793 0.01915 0.01996 0.02007 0.02037 0.02057 0.02079 0.02087 0.02093 0.02098 0.02109 0.02111 0.02136 0.02140 0.02165 0.02178 0.02365 0.03291 0.04922 0.06342 0.14520 0.15595 0.15910 0.16000 0.16001 0.16002 0.16007 0.16024 0.16041 0.16276 0.16723 0.21901 0.22061 0.22452 0.22783 0.23372 0.23690 0.24544 0.24907 0.24973 0.25106 0.25209 0.25568 0.26749 0.32142 0.32908 0.33946 0.34038 0.34151 0.34631 0.34986 0.35384 0.35678 0.36225 0.37871 0.39757 0.40312 0.40909 0.41396 0.41614 0.42875 0.43786 0.44218 0.45066 0.45928 0.45982 0.46155 0.47411 0.47766 0.48371 0.49140 0.49319 0.50057 0.51226 0.51699 0.63158 0.82367 0.95709 1.31021 RFO step: Lambda=-4.39391254D-08. 1 2 3 0.00231582 0.00000256 0.00000000 0.00000155 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.64412 1.87047 2.64066 1.86315 2.40665 2.66207 1.87839 2.39155 2.67165 2.65416 1.96866 2.74260 2.68375 2.68873 2.77424 2.85872 2.69057 2.68526 2.65896 2.05880 2.64341 2.06429 2.68215 2.67273 2.07219 2.65947 2.06844 2.66384 2.07393 2.67484 2.06809 2.07000 1.93866 1.99993 1.88046 2.20502 2.03445 2.04371 2.09362 2.12446 2.06511 2.07975 2.13831 2.06512 2.21291 2.02405 2.04623 2.10360 2.08866 2.09092 2.14909 2.07200 2.06206 2.13211 2.05442 2.09665 2.02580 2.13209 2.12529 2.03773 2.12421 2.12123 2.06050 2.10635 2.11634 2.12767 2.03502 2.12049 2.09011 2.09159 2.10148 2.08826 2.09583 2.09909 2.08483 1.98199 2.21636 2.09286 2.08796 2.10236 -3.13948 0.00148 3.07987 -0.06876 -0.00012 3.14061 3.12272 -0.01948 -0.02231 3.11867 0.00053 -3.13229 -3.13761 0.01276 3.13858 -0.00703 -0.00243 3.13515 -3.13848 0.00357 0.00251 -3.13862 0.00052 3.14085 -3.13723 0.00310 -3.13456 0.00610 0.00305 -3.13947 3.10585 -0.04412 -0.03865 3.09457 -0.01406 3.13456 3.13047 -0.00410 -3.13485 0.00564 0.00413 -3.13856 3.14029 -0.00068 -0.00177 3.14045 0.00133 -3.14117 -3.13898 0.00171 3.14099 0.00030 -0.00127 3.14123 -3.13349 0.00581 0.00073 3.14002 -0.00078 3.13973 -3.14122 -0.00071 0.00278 -3.14082 -3.13650 0.00309 -0.00276 3.14085 3.13992 0.00035 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00006 -0.00004 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 -0.00007 -0.00035 -0.00031 0.00069 0.00081 0.00094 0.00106 0.00122 0.00134 0.00130 0.00142 0.00040 0.00022 0.00032 0.00014 -0.00020 -0.00016 -0.00013 -0.00009 -0.00006 -0.00006 -0.00021 -0.00021 -0.00001 -0.00002 -0.00005 -0.00006 0.00010 0.00011 0.00010 0.00011 -0.00023 -0.00014 -0.00004 0.00004 0.00001 0.00007 -0.00002 0.00004 -0.00008 0.00000 -0.00016 -0.00009 0.00009 0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00007 0.00001 -0.00006 0.00010 0.00002 0.00000 -0.00006 0.00007 -0.00002 0.00004 0.00003 -0.00003 0.00008 0.00009 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00004 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00012 -0.00005 -0.00007 0.00003 -0.00003 0.00000 0.00007 -0.00008 0.00002 0.00006 0.00003 -0.00008 0.00006 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00004 0.00003 -0.00007 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00005 0.00008 -0.00009 0.00001 -0.00003 0.00001 0.00003 -0.00006 0.00000 0.00005 -0.00003 -0.00001 0.00005 -0.00005 0.00006 0.00148 0.00197 0.00004 0.00015 0.00049 0.00030 0.00064 0.00044 -0.00048 -0.00097 -0.00063 -0.00112 -0.00021 -0.00010 -0.00003 0.00008 0.00026 0.00033 0.00007 0.00014 0.00000 -0.00002 -0.00011 -0.00012 0.00047 0.00060 0.00058 0.00070 0.00139 0.00187 0.00131 0.00178 0.00044 -0.00006 0.00052 0.00003 -0.00011 -0.00011 -0.00019 -0.00018 0.00003 -0.00008 -0.00004 -0.00015 -0.00001 0.00003 0.00001 0.00004 -0.00007 -0.00010 0.00005 0.00002 -0.00040 -0.00028 0.00012 0.00024 0.00019 0.00012 0.00018 0.00012 -0.00012 -0.00006 -0.00024 -0.00018 -0.00003 -0.00009 0.00004 -0.00003 -0.00003 -0.00002 -0.00005 -0.00001 0.00000 -0.00005 0.00000 0.00004 -0.00005 0.00006 -0.00005 0.00004 0.00002 -0.00001 0.00014 0.00004 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00001 -0.00001 0.00004 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00013 0.00002 -0.00003 0.00001 0.00014 -0.00011 -0.00003 -0.00001 0.00004 -0.00003 0.00008 -0.00008 0.00000 0.00005 0.00001 -0.00006 0.00006 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00004 0.00002 -0.00006 -0.00001 0.00006 -0.00004 0.00004 0.00000 -0.00004 0.00003 -0.00001 -0.00003 0.00007 -0.00008 0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00013 0.00024 0.00315 0.00382 0.00021 0.00043 0.00013 0.00001 0.00033 0.00021 -0.00038 -0.00100 -0.00059 -0.00120 -0.00001 0.00035 0.00012 0.00048 0.00013 0.00035 0.00001 0.00023 -0.00011 -0.00009 -0.00046 -0.00043 0.00116 0.00140 0.00152 0.00176 0.00262 0.00321 0.00261 0.00320 0.00084 0.00016 0.00084 0.00017 -0.00031 -0.00027 -0.00031 -0.00027 -0.00003 -0.00014 -0.00025 -0.00037 -0.00002 0.00000 -0.00004 -0.00002 0.00003 0.00000 0.00015 0.00012 -0.00062 -0.00042 0.00008 0.00029 0.00020 0.00020 0.00016 0.00016 -0.00020 -0.00006 -0.00041 -0.00027 0.00006 -0.00008 0.00007 -0.00007 2.64409 1.87045 2.64060 1.86314 2.40665 2.66202 1.87839 2.39159 2.67161 2.65423 1.96861 2.74264 2.68377 2.68872 2.77439 2.85876 2.69055 2.68527 2.65898 2.05880 2.64340 2.06428 2.68216 2.67275 2.07223 2.65949 2.06845 2.66383 2.07396 2.67487 2.06809 2.07000 1.93864 1.99992 1.88059 2.20504 2.03442 2.04372 2.09376 2.12435 2.06508 2.07974 2.13835 2.06509 2.21299 2.02396 2.04623 2.10365 2.08867 2.09086 2.14915 2.07196 2.06204 2.13212 2.05443 2.09663 2.02585 2.13211 2.12523 2.03772 2.12426 2.12119 2.06054 2.10635 2.11630 2.12771 2.03501 2.12046 2.09017 2.09152 2.10150 2.08823 2.09585 2.09910 2.08486 1.98197 2.21635 2.09283 2.08798 2.10237 -3.13935 0.00173 3.08302 -0.06494 0.00008 3.14104 3.12285 -0.01947 -0.02198 3.11888 0.00015 -3.13329 -3.13819 0.01155 3.13857 -0.00667 -0.00231 3.13563 -3.13835 0.00393 0.00252 -3.13839 0.00041 3.14076 -3.13769 0.00267 -3.13340 0.00751 0.00457 -3.13771 3.10846 -0.04092 -0.03604 3.09777 -0.01322 3.13473 3.13131 -0.00393 -3.13516 0.00537 0.00382 -3.13884 3.14026 -0.00083 -0.00202 3.14009 0.00131 -3.14116 -3.13902 0.00170 3.14102 0.00030 -0.00112 3.14136 -3.13411 0.00539 0.00081 3.14031 -0.00058 3.13993 -3.14106 -0.00055 0.00258 -3.14088 -3.13691 0.00282 -0.00270 3.14078 3.13998 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.009823 0.002316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.696768e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 13 14 15 16 16 17 17 18 18 20 13 29 14 30 11 19 31 19 7 11 21 8 10 12 19 11 14 16 13 22 15 23 15 17 24 18 25 20 26 20 27 28 1.3992 0.9898 1.3974 0.9859 1.2735 1.4087 0.994 1.2656 1.4138 1.4045 1.0418 1.4513 1.4202 1.4228 1.4681 1.5128 1.4238 1.421 1.4071 1.0895 1.3988 1.0924 1.4193 1.4143 1.0966 1.4073 1.0946 1.4096 1.0975 1.4155 1.0944 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 13 14 19 7 7 11 6 6 8 7 7 12 11 11 14 7 7 13 3 3 6 8 8 15 1 1 10 2 2 9 12 12 13 9 9 18 14 14 20 16 16 20 4 4 5 17 17 18 1 2 4 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 29 30 31 11 21 21 8 10 10 12 19 19 14 16 16 13 22 22 6 9 9 15 23 23 10 15 15 9 17 17 13 24 24 18 25 25 20 26 26 20 27 27 5 8 8 18 28 28 111.0771 114.5877 107.7423 126.3381 116.5654 117.0962 119.9555 121.7224 118.3221 119.1608 122.5161 118.3226 126.7902 115.9693 117.2404 120.5275 119.6716 119.8008 123.1337 118.7171 118.1473 122.1611 117.7095 120.1294 116.0699 122.1598 121.7703 116.7532 121.708 121.5375 118.0579 120.6848 121.2572 121.9068 116.5982 121.495 119.7542 119.8395 120.4062 119.6483 120.0824 120.2693 119.4519 113.5597 126.9883 119.9122 119.6316 120.4561 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 29 29 30 30 31 31 11 11 21 21 7 7 21 21 6 6 10 10 6 6 8 8 7 7 19 19 7 7 12 12 14 14 16 16 11 11 16 16 11 11 14 14 7 7 22 22 8 8 23 23 1 1 10 10 2 2 9 9 9 9 25 25 14 14 26 26 16 16 27 1 1 2 2 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 13 13 14 14 19 19 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 19 19 19 19 11 11 11 11 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 10 15 9 17 5 8 8 10 8 10 3 9 3 9 12 19 12 19 13 22 13 22 15 23 15 23 4 5 4 5 3 6 3 6 2 17 2 17 18 25 18 25 1 15 1 15 13 24 13 24 12 24 12 24 20 26 20 26 20 27 20 27 18 28 18 28 17 28 17 -179.8791 0.085 176.4634 -3.9399 -0.0071 179.9438 178.9187 -1.1161 -1.2782 178.6869 0.0304 -179.4669 -179.7717 0.731 179.8272 -0.4027 -0.139 179.631 -179.8217 0.2047 0.144 -179.8296 0.0295 179.9575 -179.7502 0.1777 -179.5969 0.3496 0.175 -179.8785 177.9519 -2.5281 -2.2143 177.3057 -0.8054 179.5972 179.3626 -0.2348 -179.6136 0.3232 0.2367 -179.8265 179.9252 -0.039 -0.1012 179.9346 0.0761 -179.9756 -179.8501 0.0982 179.9653 0.0173 -0.0727 179.9794 -179.5357 0.3327 0.0417 179.9101 -0.0449 179.8931 -179.9786 -0.0406 0.1593 -179.9556 -179.7083 0.1768 -0.1582 179.9577 179.904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:18,20,16,17,15,12,10,13,8,9,7,14,11,19,6,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;;s7;s3s6s9;s8;s1s10;s2s9;s12s13;s9;s14;s16;s4s5s8;s17s18;s6;s10;s12;s15;s16;s17;s18;s20;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.270542 0.000000 4.572599 3.993689 0.000000 6.251452 5.280974 6.456836 0.000000 6.466031 3.210972 5.072219 2.225823 0.000000 4.791219 2.708565 2.312783 4.260123 2.767080 0.000000 3.628134 3.914214 2.904519 3.708558 3.009802 1.408911 0.000000 4.149615 4.448557 4.325882 2.360866 2.425275 2.451876 1.434569 0.000000 6.647490 2.356099 2.373760 6.395525 4.411835 2.461881 3.812234 4.894288 0.000000 2.332847 4.996168 2.761883 4.805710 4.405771 2.458392 1.405746 2.449059 4.462709 0.000000 5.159318 2.871619 1.214991 5.680922 4.046620 1.424317 2.525857 3.802651 1.489340 2.988391 0.000000 3.657761 5.811964 5.272922 2.667864 3.640229 3.739292 2.458195 1.414528 6.200224 2.810476 4.981277 0.000000 1.364121 6.209787 4.094857 4.914321 5.127940 3.718594 2.415920 2.786750 5.849193 1.393692 4.380391 2.393151 0.000000 7.580802 1.368403 3.618781 6.257300 4.107198 3.005977 4.393662 5.192618 1.407557 5.307470 2.573575 6.576438 6.642274 0.000000 2.426699 6.587978 5.211723 4.048257 4.852214 4.255197 2.846690 2.444798 6.625760 2.464317 5.241329 1.382500 1.413943 7.219972 0.000000 7.358363 3.636395 2.852432 7.639606 5.665290 3.665936 4.918969 6.081690 1.408486 5.351025 2.471837 7.333102 6.729875 2.408769 7.636865 0.000000 8.953537 2.422283 4.800367 7.360204 5.148248 4.380318 5.776955 6.517654 2.462721 6.690662 3.858446 7.918216 8.035179 1.405621 8.606729 2.809747 0.000000 8.748372 4.145100 4.227682 8.561848 6.455309 4.842170 6.171808 7.235654 2.437976 6.708270 3.769696 8.546574 8.091921 2.777846 8.946344 1.393361 2.427387 0.000000 5.602660 4.073139 5.127920 1.382344 1.221270 2.890137 2.525371 1.453273 5.027181 3.794479 4.306543 2.468126 4.239374 4.970318 3.752346 6.279044 6.145289 7.238355 0.000000 9.459447 3.672674 5.029351 8.435458 6.231945 5.126892 6.529508 7.419607 2.822121 7.281272 4.309268 8.800321 8.663510 2.406304 9.372807 2.423089 1.393201 1.402462 7.177498 0.000000 5.689970 2.078364 3.221083 3.823465 1.945654 1.051591 2.100664 2.597394 2.578425 3.377473 2.123578 4.004852 4.515368 2.631536 4.800920 3.881260 3.925815 4.842464 2.458729 4.857046 0.000000 2.535532 5.122800 2.046299 5.817036 5.141832 2.730550 2.189238 3.459361 4.162835 1.099622 2.692976 3.909451 2.157402 5.198784 3.448054 4.845972 6.528710 6.231455 4.707635 6.953808 3.766932 0.000000 4.567707 6.427247 6.316451 2.252443 3.870699 4.611560 3.444828 2.162585 7.056496 3.907763 5.932239 1.097432 3.397453 7.294606 2.150721 8.227716 8.585953 9.383150 2.652026 9.538920 4.689947 5.006857 0.000000 2.701825 7.640561 6.202799 4.665321 5.779704 5.338663 3.930080 3.430208 7.701332 3.442444 6.302479 2.153046 2.181259 8.299767 1.083478 8.690001 9.687118 10.010748 4.620736 10.454910 5.867786 4.333233 2.489428 0.000000 6.944150 4.511418 2.562387 8.020278 6.212531 3.933529 4.988770 6.255660 2.159472 5.156654 2.635839 7.387689 6.482283 3.400829 7.512660 1.096032 3.905690 2.165763 6.662302 3.419711 4.383851 4.500376 8.345296 8.522251 0.000000 9.713957 2.687412 5.743974 7.532230 5.342590 5.059634 6.410646 6.984028 3.443152 7.427230 4.740916 8.384879 8.727123 2.170423 9.182133 3.895458 1.085740 3.415265 6.427175 2.160449 4.443518 7.361204 8.955664 10.249782 4.991365 0.000000 9.393220 5.233581 4.894725 9.536152 7.458464 5.772169 7.048573 8.157360 3.421859 7.471452 4.626007 9.431973 8.836308 3.866463 9.757730 2.154240 3.410704 1.088627 8.214995 2.162057 5.843908 6.904774 10.292833 10.804411 2.492154 4.311882 0.000000 10.548143 4.568872 6.095885 9.336341 7.115636 6.195856 7.601651 8.448033 3.913767 8.372116 5.400529 9.839850 9.753309 3.399721 10.446564 3.409666 2.154164 2.163146 8.122045 1.091686 5.868054 8.038703 10.546282 11.529314 4.318329 2.489770 2.487349 0.000000 0.992061 8.104668 5.559667 6.537951 7.049503 5.635788 4.380237 4.650795 7.596348 3.197987 6.107121 3.872333 1.970836 8.488034 2.505097 8.332365 9.871870 9.721544 6.078756 10.414000 6.475723 3.518557 4.612666 2.354465 7.919607 10.602545 10.370236 11.504100 0.000000 8.132064 0.991971 4.984550 5.473027 3.427191 3.594936 4.716905 5.040447 3.220800 5.872336 3.858004 6.382574 7.022684 1.980469 7.273861 4.383794 2.515437 4.650799 4.420120 3.895388 2.813975 6.069627 6.872676 8.300146 5.339422 2.354956 5.725125 4.621720 8.930232 0.000000 7.227563 5.387019 7.084193 0.995349 2.315957 4.807344 4.485131 3.235880 6.713554 5.679315 6.195199 3.662835 5.881668 6.393656 5.043553 7.952930 7.360229 8.746665 1.978799 8.480342 4.183315 6.647716 3.196797 5.644903 8.433953 7.406449 9.732280 9.306657 7.531543 5.409269 0.000000 0.5979738 0.2067157 0.1588262 -14.02367 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10.603390 5.916703 4.355564 2.506744 0.000000 6.830171 4.546101 2.323075 8.321965 6.452703 4.000018 5.032620 6.394641 2.147099 5.096573 2.601576 7.497097 6.436946 3.406757 7.543125 1.094574 3.908763 2.188193 6.915313 3.443774 4.510650 4.323597 8.487216 8.559930 0.000000 9.890688 2.705262 5.858293 7.612966 5.316207 5.111873 6.484121 7.060623 3.465117 7.540773 4.800560 8.483359 8.866447 2.179336 9.307147 3.912026 1.097474 3.443517 6.488573 2.181181 4.477906 7.457895 9.040165 10.391688 5.006094 0.000000 9.343367 5.308468 4.776537 9.971192 7.822176 5.913105 7.171740 8.392800 3.458897 7.487663 4.660942 9.640787 8.867128 3.911780 9.875435 2.173075 3.438792 1.094384 8.585648 2.182399 6.065984 6.805544 10.546883 10.928628 2.527755 4.350990 0.000000 10.624400 4.621964 6.107432 9.669077 7.367076 6.319806 7.725955 8.645906 3.954048 8.453369 5.461996 10.032293 9.856640 3.433901 10.595259 3.436494 2.171145 2.185233 8.404070 1.095394 6.042989 8.048546 10.763552 11.689999 4.358396 2.506699 2.522334 0.000000 0.989809 8.326311 5.578203 6.615355 7.116508 5.685288 4.431685 4.700379 7.651143 3.227810 6.139959 3.909952 1.983338 8.620795 2.525994 8.323045 9.993885 9.730275 6.139740 10.490508 6.523798 3.556619 4.647871 2.379978 7.819697 10.768447 10.331878 11.581569 0.000000 8.400796 0.985935 5.206512 5.237377 2.966792 3.581664 4.745273 4.976060 3.269676 6.027571 3.942683 6.375780 7.199588 2.017728 7.372707 4.440946 2.570341 4.728774 4.187961 3.968991 2.652893 6.260314 6.804408 8.418402 5.378693 2.395580 5.810217 4.688613 9.174614 0.000000 7.316449 5.019370 7.151115 0.994002 2.339042 4.832869 4.502240 3.246210 6.798057 5.705278 6.202440 3.695575 5.934201 6.355027 5.093115 8.215331 7.440476 9.087745 1.955997 8.744509 4.214414 6.652157 3.233018 5.699883 8.716104 7.401346 10.160424 9.608264 7.601252 5.009012 0.000000 0.5865717 0.2047746 0.1518423 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8751 LenP2D= 28431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.07D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -969.406416660740 -969.350129497106 0.056287163635 -969.659980597471 -0.309851100365 -969.722959254241 -0.062978656770 -969.792321432864 -0.069362178623 -969.795220026097 -0.002898593233 -969.795665372509 -0.000445346412 -969.795751253164 -0.000085880656 -969.795772600793 -0.000021347628 -969.795846854358 -0.000074253565 -969.795846550505 0.000000303852 -969.795847180434 -0.000000629929 -969.795847228644 -0.000000048210 -969.795847265591 -0.000000036947 -969.795847267453 -0.000000001862 -969.795847267491 -0.000000000038 -969.795847267521 -0.000000000030 -969.795847267517 0.000000000004 -969.795847268 18 9.662273194041e+02 -5.214467019698e+03 1.805807900777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01137385e-01 -9.93990769e-01 -1.05350557e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.012898795 0.021975308 0.015405011 0.013565557 -0.005395543 -0.027939514 0.009227414 0.055921559 0.050147791 0.026819210 -0.010356148 -0.010960099 -0.072004916 -0.012798204 -0.001356267 -0.009818610 -0.006014630 -0.003473755 -0.014073683 -0.004091103 -0.000593817 0.001759333 0.001607432 0.000754740 -0.004591401 0.000314851 0.005945486 -0.007345716 0.007978753 0.006793712 0.005835015 -0.054459554 -0.051164945 0.005164293 -0.010916450 -0.009178703 0.002144384 -0.007862138 -0.006587841 -0.005529506 -0.002232282 0.004880667 -0.002068558 0.004254901 0.003557496 0.005569976 0.005219035 0.007907310 0.003041719 0.001277310 0.000091083 -0.008230331 0.000553885 0.008175686 0.045004157 0.008220696 0.000739390 -0.012717026 -0.003867390 0.001954946 0.006174411 0.010287215 0.006606084 0.004276398 -0.005349721 -0.004476587 -0.003178075 0.001447178 0.001621324 0.008672775 0.001570335 0.000162313 0.000960321 0.000070920 -0.001497166 -0.002161756 -0.002437842 -0.006900690 -0.002430311 0.000095466 0.003231226 -0.002543915 -0.000866259 -0.000333152 -0.002953175 -0.000529894 -0.000066157 0.001715717 0.002125118 0.002971368 -0.003182494 0.004257195 0.003583062 0.072004916 0.015923894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.811929845544 -969.811952795286 -0.000022949742 -969.811952532794 0.000000262492 -969.811952927778 -0.000000394984 -969.811952983572 -0.000000055793 -969.811952991815 -0.000000008244 -969.811952991955 -0.000000000140 -969.811952992038 -0.000000000083 -969.811952992065 -0.000000000027 -969.811952992 9 9.653169844493e+02 -5.185483423683e+03 1.791896461662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810611 -18.808495 -18.802874 -18.764633 -18.734361 -14.030491 -10.037984 -10.008268 -9.987063 -9.981122 -9.970496 -9.928869 -9.926733 -9.923128 -9.921810 -9.921372 -9.915831 -9.911830 -9.910201 -9.898598 -1.014861 -0.991661 -0.982122 -0.948056 -0.932253 -0.855634 -0.788108 -0.781271 -0.707964 -0.704159 -0.684904 -0.681171 -0.618448 -0.589652 -0.581465 -0.568332 -0.552489 -0.531561 -0.510379 -0.499641 -0.474802 -0.471056 -0.445803 -0.437645 -0.425049 -0.414395 -0.403651 -0.402482 -0.391719 -0.387795 -0.384670 -0.374561 -0.368364 -0.360558 -0.354457 -0.348126 -0.342861 -0.335841 -0.321150 -0.311301 -0.308375 -0.302910 -0.300604 -0.275150 -0.267644 -0.238007 -0.234865 -0.213862 -0.211015 -0.203669 -0.202058 -0.090789 -0.072994 -0.039136 -0.035441 0.008846 0.015880 0.020759 0.026472 0.039147 0.083494 0.092611 0.107180 0.118743 0.123070 0.130779 0.133263 0.143930 0.148964 0.160433 0.164546 0.170056 0.174488 0.182556 0.198078 0.204771 0.219545 0.223751 0.236381 0.242928 0.246514 0.257119 0.262772 0.264777 0.269122 0.279028 0.284025 0.288947 0.293096 0.302396 0.315134 0.325103 0.331481 0.334042 0.336207 0.352944 0.354792 0.362120 0.364719 0.367831 0.374396 0.379381 0.380118 0.387146 0.388737 0.397454 0.398304 0.404839 0.406690 0.414861 0.423752 0.432435 0.436090 0.448917 0.459608 0.464505 0.467213 0.495147 0.505876 0.522854 0.528934 0.533745 0.536732 0.553337 0.573421 0.591566 0.602744 0.609788 0.613818 0.622905 0.636812 0.660236 0.662718 0.676119 0.678016 0.687497 0.693643 0.705504 0.713831 0.714906 0.757804 0.777273 0.787496 0.815341 0.825944 0.829591 0.852399 0.868948 0.878879 0.904187 0.911257 0.925554 0.945324 0.957893 0.960480 0.979042 0.997898 1.023221 1.030149 1.052767 1.071300 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0.09671 0.05018 1.17429 0.81415 0.74125 0.54650 0.92068 0.86197 0.86517 0.15280 0.18761 0.15535 1.17441 0.81399 0.75683 0.56339 0.91892 0.82206 0.86040 -0.00722 0.20097 0.18923 1.17432 0.81414 0.74555 0.52587 0.89374 0.85942 0.88483 0.04038 0.23657 0.21494 1.17437 0.81417 0.75087 0.53470 0.92212 0.83113 0.86517 0.06252 0.15632 0.14590 1.17462 0.81380 0.80274 0.23881 0.81841 0.81398 0.81089 0.09859 0.15584 0.14515 1.17445 0.81414 0.75992 0.51708 0.93666 0.81345 0.84364 0.13230 0.13191 0.07128 0.45579 0.06686 0.49628 0.15690 0.51153 0.21028 0.51249 0.26027 0.50775 0.20798 0.51251 0.26621 0.51508 0.25070 0.51521 0.25294 0.48413 0.15686 0.47474 0.14432 0.47310 0.14516 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.415021 -0.490994 -0.285099 -0.448008 -0.304079 -0.511397 0.370314 0.029283 0.082838 -0.466987 0.145877 -0.266225 0.318497 0.245553 -0.419771 -0.292988 -0.389759 -0.257284 0.127170 -0.194831 0.477353 0.346822 0.278190 0.227243 0.284265 0.221277 0.234222 0.231850 0.359008 0.380944 0.381740 0.00000 4.97455714e-02 -1.05237074e+00 -1.15216880e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1264 -2.6749 -2.9285 3.9683 -75.0432 -112.2865 -112.8566 10.3185 3.2092 7.0311 25.0189 -12.2244 -12.7945 10.3185 3.2092 7.0311 35.4636 -8.7347 -48.3683 6.3027 29.0359 21.5539 -6.6533 -25.4671 -35.2414 -2.6050 -5027.2383 -1000.7576 -1196.5469 158.0854 418.3636 -245.7245 -401.2732 237.1136 -379.3848 -1124.2188 -1191.1348 -310.6502 33.4017 104.0236 -127.8220 0 -969.811953 6.711E-9 2.219E-5 18.6009116,-9.08852,-9.5123916,7.6715321,2.3859296,5.2274654 C01 [X(C14H11N1O5)] 0.0497456 -1.0523707 -1.1521688 @ -0.000000566 -0.000001327 0.000012331 0.000031436 0.000005429 0.000000422 -0.000019224 -0.000019996 -0.000008767 0.000017921 -0.000003063 -0.000004613 -0.000050903 -0.000007656 -0.000040217 0.000015744 0.000025255 0.000002595 -0.000062678 -0.000044775 -0.000014076 0.000062712 0.000031694 0.000017464 -0.000064436 -0.000025451 -0.000030325 -0.000009123 -0.000003354 -0.000019657 0.000047698 0.000026134 0.000045394 -0.000016345 0.000003350 -0.000015006 0.000015145 0.000012845 0.000005662 0.000018491 0.000009928 -0.000023467 -0.000030713 -0.000015708 0.000003246 0.000034784 -0.000010604 -0.000012096 -0.000013412 0.000044935 0.000051148 -0.000007809 0.000016643 0.000013689 0.000030842 -0.000005921 0.000041121 -0.000004006 -0.000020385 -0.000022889 0.000008802 0.000012074 0.000006593 0.000002512 -0.000009203 0.000017114 0.000001985 -0.000001164 0.000003134 0.000014051 -0.000000135 0.000004363 -0.000003843 -0.000000513 0.000006020 0.000001031 -0.000009063 -0.000017987 0.000000817 0.000001358 -0.000001628 0.000001956 0.000000034 -0.000007760 -0.000000378 -0.000009147 0.000000837 -0.000016606 0.000001911 0.000003338 -0.000005886 -0.000004123 -0.000015985 262.15349999999984 AuxInfo=1/0/N:18,20,16,17,15,12,10,13,8,9,7,14,11,19,6,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;;s7;s3s6s9;s8;s1s10;s2s9;s12s13;s9;s14;s16;s4s5s8;s17s18;s6;s10;s12;s15;s16;s17;s18;s20;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000189310 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:18,20,16,17,15,12,10,13,8,9,7,14,11,19,6,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;;s7;s3s6s9;s8;s1s10;s2s9;s12s13;s9;s14;s16;s4s5s8;s17s18;s6;s10;s12;s15;s16;s17;s18;s20;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20773.inp" -scrdir="/scratch/" chk=000189310-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 000189310 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000040 0.043844 0.013918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.071951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1458.4580257606 222 524 222 71 71 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:18,20,16,17,15,12,10,13,8,9,7,14,11,19,6,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;;s7;s3s6s9;s8;s1s10;s2s9;s12s13;s9;s14;s16;s4s5s8;s17s18;s6;s10;s12;s15;s16;s17;s18;s20;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.518905 0.000000 4.595232 4.224658 0.000000 6.357083 5.057299 6.573066 0.000000 6.550309 2.753457 5.125987 2.310684 0.000000 4.855668 2.669001 2.355848 4.342840 2.775404 0.000000 3.698275 3.923522 2.939260 3.772121 3.017159 1.413777 0.000000 4.222025 4.363983 4.381481 2.406850 2.447954 2.480761 1.451321 0.000000 6.709300 2.402297 2.400369 6.537801 4.474476 2.503153 3.853756 4.968459 0.000000 2.380764 5.138914 2.780216 4.866907 4.427349 2.475300 1.420178 2.465554 4.499672 0.000000 5.203329 2.959064 1.273546 5.745004 4.035843 1.404523 2.514891 3.811973 1.512767 2.993829 0.000000 3.716908 5.785532 5.316276 2.706450 3.682262 3.770097 2.478527 1.422816 6.271960 2.818391 4.991408 0.000000 1.399209 6.367792 4.115688 4.986259 5.179890 3.756949 2.454954 2.824210 5.902771 1.407063 4.399846 2.416394 0.000000 7.727706 1.397376 3.736005 6.303420 4.039532 3.030070 4.437957 5.232483 1.423788 5.396798 2.625923 6.634771 6.750280 0.000000 2.467073 6.664891 5.240203 4.102221 4.903807 4.289461 2.875794 2.469817 6.687962 2.469275 5.254510 1.398833 1.419331 7.306586 0.000000 7.343545 3.689614 2.751996 7.933756 5.893891 3.762012 4.999263 6.239655 1.420977 5.361344 2.488015 7.470470 6.756640 2.428674 7.717361 0.000000 9.083674 2.455723 4.874539 7.508182 5.202197 4.442425 5.851708 6.617270 2.476721 6.779297 3.906861 8.028136 8.146714 1.414349 8.720602 2.814588 0.000000 8.750858 4.214225 4.158342 8.925806 6.750189 4.969548 6.285843 7.439684 2.472587 6.745285 3.810478 8.730778 8.146146 2.817413 9.064109 1.407332 2.445533 0.000000 5.689527 3.835724 5.220219 1.408709 1.265553 2.946439 2.559716 1.468066 5.141490 3.831888 4.344421 2.482260 4.291060 4.995365 3.786174 6.531045 6.265401 7.550858 0.000000 9.536025 3.732799 5.041849 8.737570 6.456657 5.243032 6.644361 7.600831 2.858667 7.358006 4.366929 8.975167 8.761310 2.442616 9.509582 2.440272 1.409644 1.415462 7.435580 0.000000 5.752997 1.838759 3.256835 3.914177 1.957045 1.041768 2.097952 2.624752 2.624369 3.387650 2.095445 4.038690 4.551891 2.615171 4.837403 4.027531 3.992659 5.034965 2.521771 5.019531 0.000000 2.582274 5.307413 2.031220 5.862542 5.134178 2.714962 2.176168 3.458210 4.160434 1.089471 2.678554 3.907690 2.165753 5.278666 3.449462 4.767527 6.585185 6.174528 4.727168 6.963308 3.743818 0.000000 4.621814 6.342540 6.356769 2.268161 3.912528 4.636388 3.457100 2.159421 7.127861 3.910562 5.936000 1.092373 3.415422 7.335102 2.164263 8.388133 8.692874 9.598816 2.647316 9.733150 4.721310 4.999941 0.000000 2.744237 7.736608 6.243080 4.711743 5.841299 5.386014 3.972345 3.462272 7.776319 3.464191 6.330424 2.173639 2.198199 8.401856 1.096555 8.779489 9.815758 10.137149 4.655796 10.603390 5.916704 4.355564 2.506745 0.000000 6.830171 4.546101 2.323075 8.321965 6.452703 4.000017 5.032619 6.394640 2.147099 5.096573 2.601575 7.497096 6.436946 3.406757 7.543124 1.094574 3.908764 2.188194 6.915313 3.443774 4.510650 4.323597 8.487215 8.559930 0.000000 9.890688 2.705261 5.858293 7.612966 5.316207 5.111873 6.484121 7.060623 3.465116 7.540773 4.800560 8.483358 8.866446 2.179335 9.307146 3.912026 1.097474 3.443517 6.488573 2.181182 4.477906 7.457894 9.040164 10.391688 5.006094 0.000000 9.343367 5.308469 4.776537 9.971192 7.822176 5.913105 7.171739 8.392799 3.458897 7.487663 4.660942 9.640786 8.867128 3.911780 9.875434 2.173075 3.438792 1.094384 8.585648 2.182399 6.065983 6.805544 10.546883 10.928628 2.527755 4.350990 0.000000 10.624400 4.621963 6.107432 9.669077 7.367076 6.319805 7.725955 8.645905 3.954047 8.453369 5.461995 10.032292 9.856640 3.433901 10.595258 3.436494 2.171145 2.185232 8.404070 1.095394 6.042988 8.048546 10.763551 11.689999 4.358396 2.506699 2.522335 0.000000 0.989809 8.326312 5.578203 6.615355 7.116508 5.685289 4.431685 4.700379 7.651144 3.227809 6.139960 3.909953 1.983338 8.620795 2.525994 8.323045 9.993885 9.730275 6.139740 10.490509 6.523798 3.556619 4.647871 2.379978 7.819697 10.768447 10.331877 11.581569 0.000000 8.400796 0.985935 5.206512 5.237377 2.966793 3.581664 4.745273 4.976060 3.269676 6.027571 3.942682 6.375779 7.199588 2.017728 7.372707 4.440946 2.570341 4.728773 4.187961 3.968991 2.652893 6.260314 6.804407 8.418402 5.378692 2.395579 5.810217 4.688613 9.174614 0.000000 7.316449 5.019370 7.151115 0.994002 2.339042 4.832869 4.502240 3.246210 6.798056 5.705278 6.202440 3.695574 5.934201 6.355026 5.093115 8.215331 7.440476 9.087744 1.955997 8.744509 4.214414 6.652157 3.233018 5.699884 8.716103 7.401345 10.160423 9.608263 7.601252 5.009012 0.000000 C14H11NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:18,20,16,17,15,12,10,13,8,9,7,14,11,19,6,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;;s7;s3s6s9;s8;s1s10;s2s9;s12s13;s9;s14;s16;s4s5s8;s17s18;s6;s10;s12;s15;s16;s17;s18;s20;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5865717 0.2047746 0.1518423 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= 10153 NPrTT= 53103 LenC2= 8751 LenP2D= 28431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.07D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -969.421697997801 -969.278785341250 0.142912656550 -969.658635014441 -0.379849673190 -969.735227164460 -0.076592150020 -969.807117062045 -0.071889897585 -969.811221153025 -0.004104090980 -969.811861571067 -0.000640418042 -969.811929646930 -0.000068075864 -969.811965278646 -0.000035631716 -969.811968077367 -0.000002798721 -969.811925324815 0.000042752552 -969.811925469789 -0.000000144974 -969.811925508312 -0.000000038523 -969.811925605997 -0.000000097685 -969.811925619022 -0.000000013026 -969.811925619938 -0.000000000915 -969.811925619998 -0.000000000060 -969.811925619992 0.000000000006 -969.811925620011 -0.000000000018 -969.811925620 19 9.653170816027e+02 -5.185483339758e+03 1.791896306775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921929. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 7.12D+02 1.28D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 2.07D+02 3.08D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 1.07D+00 8.89D-02. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 7.59D-04 2.71D-03. 80 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 1.89D-07 3.31D-05. 21 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 1.95D-11 5.04D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 3.93D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 475 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.280 -8.564 219.002 1.185 0.788 68.078 534.564 -31.439 513.984 3.032 2.904 100.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2093.300S 2017-10-24T15:18:05.000+02:00 -18.81061 -18.80849 -18.80288 -18.76462 -18.73435 -14.03050 -10.03798 -10.00827 -9.98707 -9.98112 -9.97050 -9.92888 -9.92673 -9.92313 -9.92181 -9.92138 -9.91584 -9.91183 -9.91020 -9.89860 -1.01486 -0.99166 -0.98212 -0.94806 -0.93225 -0.85564 -0.78810 -0.78127 -0.70797 -0.70416 -0.68491 -0.68117 -0.61845 -0.58965 -0.58147 -0.56833 -0.55249 -0.53156 -0.51038 -0.49964 -0.47480 -0.47106 -0.44581 -0.43764 -0.42505 -0.41440 -0.40365 -0.40248 -0.39172 -0.38780 -0.38467 -0.37456 -0.36837 -0.36056 -0.35446 -0.34813 -0.34286 -0.33584 -0.32115 -0.31131 -0.30838 -0.30291 -0.30061 -0.27514 -0.26765 -0.23800 -0.23487 -0.21386 -0.21102 -0.20367 -0.20206 -0.09079 -0.07300 -0.03914 -0.03545 0.00885 0.01587 0.02076 0.02647 0.03915 0.08349 0.09260 0.10718 0.11874 0.12306 0.13077 0.13326 0.14393 0.14897 0.16043 0.16454 0.17005 0.17447 0.18255 0.19807 0.20474 0.21953 0.22375 0.23638 0.24294 0.24643 0.25709 0.26269 0.26476 0.26911 0.27902 0.28401 0.28891 0.29305 0.30237 0.31510 0.32508 0.33147 0.33404 0.33621 0.35294 0.35479 0.36211 0.36471 0.36781 0.37440 0.37936 0.38010 0.38714 0.38873 0.39745 0.39828 0.40485 0.40669 0.41487 0.42375 0.43245 0.43608 0.44892 0.45961 0.46451 0.46723 0.49515 0.50587 0.52287 0.52892 0.53382 0.53676 0.55335 0.57345 0.59154 0.60275 0.60979 0.61383 0.62292 0.63683 0.66024 0.66273 0.67611 0.67805 0.68752 0.69365 0.70552 0.71384 0.71489 0.75785 0.77730 0.78747 0.81532 0.82593 0.82959 0.85237 0.86894 0.87887 0.90418 0.91124 0.92555 0.94530 0.95787 0.96046 0.97901 0.99782 1.02311 1.03011 1.05274 1.07127 1.09077 1.11491 1.12345 1.12521 1.14170 1.19343 1.19869 1.20653 1.24646 1.25701 1.28773 1.36595 1.38485 1.42603 1.46425 1.49989 1.64905 1.70019 1.73700 1.76064 1.77252 22.23644 22.31712 22.48274 22.50576 22.55678 22.56487 22.58048 22.60258 22.65742 22.67924 22.68266 22.70457 22.76630 22.77494 31.53785 41.46829 41.50815 41.51461 41.55634 41.57573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.415023 -0.490978 -0.285099 -0.448017 -0.304097 -0.511377 0.370436 0.029487 0.082955 -0.466929 0.145685 -0.266349 0.318436 0.245430 -0.419804 -0.292841 -0.389745 -0.257347 0.127180 -0.194842 0.477358 0.346721 0.278217 0.227257 0.284212 0.221271 0.234242 0.231865 0.359014 0.380948 0.381732 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 O N C C C C C C C C C C C C C C -0.056009 -0.110029 -0.285099 -0.066285 -0.304097 -0.034019 0.370436 0.029487 0.082955 -0.120208 0.145685 0.011868 0.318436 0.245430 -0.192546 -0.008629 -0.168473 -0.023106 0.127180 0.037023 0.00000 6.82912757e-02 1.55939543e+00 -2.20934845e-02 3.00280163e+02 -8.56431476e+00 2.19001777e+02 1.18536379e+00 7.88000456e-01 6.80781146e+01 -8.6685 -5.5919 -3.0667 -0.0010 -0.0008 -0.0004 7.7456 32.8843 56.9956 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8492 32.8307 56.9950 92.0271 96.9251 118.6187 136.1140 168.9149 188.8889 233.6515 268.8663 271.4320 298.2862 334.3049 337.2022 354.3857 373.8909 394.2142 404.5958 436.2506 455.8015 509.1111 517.9302 527.5732 550.3930 561.9983 564.2612 586.6417 625.8217 651.9235 677.9194 680.4735 701.4450 748.4934 755.4251 759.8873 771.7379 805.2836 811.2873 858.0687 869.6520 936.6000 960.5230 960.8772 966.9008 978.1201 996.2241 1002.1975 1031.5359 1058.0144 1075.0300 1111.8647 1136.6258 1149.8935 1169.9070 1170.3592 1205.4062 1219.1011 1248.5591 1258.9340 1287.1159 1296.3507 1318.8357 1391.1706 1396.4958 1435.2557 1449.4959 1470.2923 1485.4090 1510.7367 1554.6750 1580.8840 1607.0203 1613.8415 1623.9045 1645.0108 3119.8384 3130.3207 3143.0369 3157.7272 3173.3382 3185.1397 3203.1650 3209.8658 3536.9408 3576.7968 3625.2867 6.5109 7.0565 11.5187 5.7392 6.2125 6.4004 5.6817 7.7537 7.3997 5.4828 6.9592 5.4738 5.1769 6.9135 1.1346 8.8510 6.9791 1.1266 5.2441 3.4737 2.9219 5.9268 5.8675 3.4323 6.2485 5.8181 1.2044 6.4728 4.6323 6.3768 3.9944 4.5159 5.5263 6.6593 2.2545 3.6627 1.9299 1.7057 6.4557 1.4572 7.0250 1.3912 1.3426 1.3507 3.7088 1.1136 5.4576 1.3342 2.6952 2.0907 2.2145 1.8539 1.3242 1.3072 1.4813 1.1037 1.8615 2.4333 2.2541 2.4877 1.5804 2.3901 2.6694 8.8937 7.4912 2.5956 3.5723 2.8467 2.8776 2.5963 8.0910 4.3573 6.6136 6.8319 4.8920 4.2614 1.0883 1.0908 1.0891 1.0931 1.0997 1.0941 1.0925 1.0835 1.0641 1.0660 1.0669 0.0002 0.0045 0.0220 0.0286 0.0344 0.0531 0.0620 0.1303 0.1556 0.1764 0.2964 0.2376 0.2714 0.4552 0.0760 0.6549 0.5748 0.1032 0.5058 0.3895 0.3577 0.9051 0.9274 0.5629 1.1152 1.0827 0.2259 1.3125 1.0689 1.5968 1.0816 1.2320 1.6020 2.1981 0.7580 1.2461 0.6772 0.6517 2.5035 0.6321 3.1303 0.7190 0.7298 0.7347 2.0429 0.6277 3.1913 0.7896 1.6897 1.3789 1.5079 1.3504 1.0080 1.0184 1.1946 0.8907 1.5936 2.1307 2.0703 2.3231 1.5426 2.3665 2.7356 10.1412 8.6076 3.1502 4.4222 3.6257 3.7409 3.4913 11.5220 6.4161 10.0632 10.4837 7.6008 6.7942 6.2413 6.2975 6.3388 6.4221 6.5246 6.5396 6.6041 6.5774 7.8435 8.0350 8.2618 0.1317 7.0317 0.1687 0.0404 2.6815 0.3797 0.0956 4.8556 0.0175 1.2601 0.7710 0.2817 3.6293 10.4641 119.9121 1.5024 5.3071 135.4262 32.4272 0.3928 40.4477 11.9984 22.9403 9.9981 10.6347 52.5555 110.4660 6.8156 0.0184 3.0502 71.2630 1.2996 5.9450 11.6649 60.5824 8.8843 38.3586 30.3861 6.5367 0.1344 14.7154 31.5283 3.7621 4.9038 78.9108 114.5200 271.4327 0.6717 26.6479 49.5692 143.4643 251.1303 50.8049 59.2306 95.7341 20.1832 28.4557 26.3555 91.2732 26.5571 105.8683 131.2819 201.7247 20.5015 19.9332 49.2284 93.4962 134.6225 49.8688 680.5818 230.6879 277.6952 153.0448 7.0976 84.3256 248.3760 7.7943 14.2845 11.3559 6.3501 27.5329 1.7750 31.1858 168.7369 55.4547 62.8954 60.8201 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.10 0.01 -0.02 0.42 0.00 -0.01 -0.01 -0.02 0.00 -0.19 -0.01 -0.01 -0.10 0.00 -0.01 0.04 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.06 0.00 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.05 0.01 -0.01 0.17 0.00 0.01 0.00 0.00 0.01 -0.20 0.01 0.00 0.12 0.00 0.02 -0.26 -0.01 0.00 -0.11 0.01 0.02 -0.10 0.00 -0.01 0.07 0.01 0.00 0.10 -0.01 0.00 -0.09 0.00 0.01 -0.01 0.00 0.01 -0.31 0.01 0.00 0.25 0.00 0.03 -0.42 0.01 0.03 -0.14 0.01 0.01 0.09 0.02 -0.02 0.37 -0.02 0.00 -0.23 0.00 0.00 -0.16 -0.01 0.00 0.04 0.00 0.00 0.38 -0.01 0.00 0.01 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 0.23 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.19 0.00 0.00 0.04 0.00 0.01 -0.21 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