Gaussian 09 GINC-KIMIK2123 CBGUSER 000094827 EM64L-G09RevD.01 21-Jun-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 210.1219999999999 0 1 AuxInfo=1/0/N:16,14,12,9,11,10,13,7,6,8,15,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s5s7;s6;s6;s8;s9s11;s10;s1;s1s2s13;s14;s7;s9;s10;s11;s12;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12363.inp" -scrdir="/scratch/" chk=000094827.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094827 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 1 1 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 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 2 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 (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 1 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 14 16 16 16 14 15 15 5 5 8 7 9 10 8 17 11 12 18 13 19 12 20 21 15 22 16 23 24 25 26 27 1.4315 1.3605 1.2208 1.2548 1.2549 1.4198 1.3949 1.395 1.4545 1.395 1.0883 1.3949 1.3947 1.086 1.3516 1.0881 1.3949 1.087 1.0862 1.4805 1.0842 1.5138 1.0958 1.0958 1.0936 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 4 7 7 9 6 6 8 5 5 7 6 6 12 6 6 13 8 8 12 9 9 11 10 10 15 1 1 1 16 16 23 1 1 2 14 14 14 25 25 26 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 14 14 14 15 15 15 16 16 16 16 16 16 15 4 8 8 9 10 10 8 17 17 7 11 11 12 18 18 13 19 19 12 20 20 11 21 21 15 22 22 16 23 24 23 24 24 2 13 13 25 26 27 26 27 27 115.4417 122.0183 118.9872 118.9945 119.9928 120.0379 119.9692 119.9987 119.0295 120.9717 120.0318 119.9754 119.9928 120.0101 122.5983 117.3799 125.2602 115.4662 119.27 120.0107 122.0348 117.9545 119.9948 120.0128 119.9917 120.1801 122.8646 116.9415 109.0075 109.4625 109.4573 109.7641 109.7591 109.3761 126.9317 107.5981 125.4702 110.9567 110.6065 110.6024 108.842 108.8454 106.8739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 3 3 4 4 9 9 10 10 7 7 10 10 7 7 9 9 6 6 17 17 5 5 7 7 6 6 18 18 6 6 19 19 8 8 20 20 10 10 22 22 1 1 1 23 23 23 24 24 24 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 16 23 24 2 13 7 11 7 11 8 17 8 17 12 18 12 18 13 19 13 19 5 11 5 11 12 20 12 20 11 21 11 21 15 22 15 22 9 21 9 21 1 2 1 2 25 26 27 25 26 27 25 26 27 179.9988 -59.9314 59.9383 -0.0006 -179.9376 179.9728 0.0037 -0.0518 179.9791 0.009 -179.8884 179.9735 0.0761 -0.008 -178.7302 -179.9725 1.3053 -159.9652 19.3354 19.9994 -160.7001 -179.9843 -0.0152 -0.0889 179.8802 179.9895 -0.0903 0.0204 179.9406 0.0131 -179.7098 178.8008 -0.9222 179.5046 0.895 0.2285 -178.3811 -0.0193 179.7037 -179.9427 -0.2197 -179.4243 0.6375 -0.7343 179.3275 -179.9965 -59.1003 59.1057 60.12 -178.9838 -60.7777 -60.1224 60.7738 178.9798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 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= 7021 NPrTT= 36415 LenC2= 5888 LenP2D= 19462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.53D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00409 0.00592 0.01013 0.01430 0.01903 0.01945 0.01951 0.02099 0.02139 0.02153 0.02156 0.02156 0.02158 0.02162 0.02181 0.02251 0.02713 0.05370 0.05440 0.05701 0.05819 0.06084 0.09782 0.10983 0.13560 0.15061 0.15984 0.15999 0.16001 0.16006 0.16015 0.16061 0.16165 0.16281 0.20388 0.22002 0.22074 0.22519 0.23100 0.23823 0.24663 0.24983 0.24997 0.25024 0.25415 0.26464 0.27933 0.30454 0.32133 0.34132 0.34182 0.34244 0.34375 0.34553 0.35019 0.35109 0.35180 0.35261 0.35338 0.35710 0.37269 0.41206 0.42262 0.42613 0.43311 0.46447 0.46548 0.46795 0.50964 0.53330 0.55196 0.80668 0.81474 0.95056 RFO step: Lambda=-6.67720179D-08. 1 2 3 0.00202337 0.00000262 0.00000000 0.00000185 0.00000004 0.00000004 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 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 2.82455 2.64715 2.37683 2.43891 2.43843 2.81167 2.68408 2.69671 2.77959 2.66058 2.06814 2.66581 2.66209 2.06894 2.58176 2.07831 2.66901 2.06520 2.06835 2.79719 2.06836 2.88145 2.08854 2.08873 2.08853 2.08516 2.08502 2.02087 2.16694 2.05717 2.05908 2.06519 2.06636 2.15163 2.08666 2.11518 2.08135 2.07253 2.07394 2.13671 2.11328 2.08989 2.08002 2.21572 2.03501 2.03245 2.05894 2.08956 2.13469 2.10559 2.09154 2.08605 2.10125 2.15594 2.02599 1.86501 1.88982 1.88872 1.96667 1.96589 1.88498 2.15171 1.91924 2.21223 1.91521 1.93736 1.93631 1.89047 1.89066 1.89257 -3.10980 -0.98697 1.05209 -0.00013 3.14049 -3.14061 0.00123 0.00116 -3.14018 -0.00044 -3.14132 3.14089 0.00001 0.00017 -3.14094 -3.14114 0.00093 -3.13480 0.00566 0.00652 -3.13621 -3.14089 0.00044 0.00000 3.14134 3.14119 -0.00052 -0.00015 3.14133 0.00012 -3.14125 3.14123 -0.00013 3.14082 0.00057 0.00036 -3.13990 -0.00013 3.14123 3.14158 -0.00024 -3.13334 0.00724 0.00701 -3.13559 -3.14003 -1.05101 1.05456 1.06962 -3.12455 -1.01898 -1.06828 1.02073 3.12630 0.00011 0.00001 -0.00006 -0.00010 -0.00010 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00020 0.00007 -0.00001 -0.00011 -0.00012 0.00007 -0.00003 -0.00001 -0.00003 -0.00005 -0.00002 -0.00005 -0.00006 -0.00003 0.00005 -0.00003 -0.00001 -0.00002 -0.00002 -0.00018 -0.00003 -0.00007 -0.00006 -0.00003 -0.00001 -0.00001 -0.00003 -0.00013 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00005 0.00005 0.00000 -0.00003 -0.00006 0.00008 0.00007 0.00002 -0.00009 0.00014 -0.00004 -0.00009 -0.00003 -0.00007 0.00010 -0.00005 -0.00003 0.00008 0.00006 -0.00005 -0.00001 -0.00006 0.00000 -0.00015 0.00015 -0.00007 0.00010 0.00003 -0.00005 0.00002 0.00008 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00262 0.00277 0.00281 -0.00017 0.00001 0.00011 0.00009 0.00018 0.00016 -0.00019 -0.00010 -0.00014 -0.00005 0.00022 0.00030 0.00017 0.00025 0.00081 0.00088 0.00086 0.00093 0.00004 0.00006 -0.00006 -0.00003 0.00007 0.00002 0.00005 0.00000 -0.00011 -0.00004 -0.00019 -0.00013 0.00020 0.00010 0.00014 0.00004 -0.00003 -0.00009 0.00003 -0.00004 -0.00079 -0.00060 -0.00070 -0.00051 0.00037 0.00037 0.00034 0.00032 0.00032 0.00029 0.00012 0.00011 0.00008 0.00015 0.00000 -0.00004 -0.00003 -0.00003 0.00009 0.00003 -0.00002 -0.00005 0.00002 0.00001 0.00001 0.00005 0.00003 -0.00005 0.00003 0.00002 0.00001 0.00000 0.00013 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00004 0.00010 -0.00005 -0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00005 0.00003 0.00001 0.00003 -0.00003 -0.00004 0.00002 0.00002 -0.00006 0.00000 0.00006 0.00001 0.00005 -0.00007 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00008 -0.00002 -0.00009 0.00007 0.00002 0.00009 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00004 0.00000 0.00001 -0.00003 0.00089 0.00091 0.00096 -0.00010 -0.00027 -0.00001 -0.00004 -0.00007 -0.00010 0.00016 0.00002 0.00010 -0.00005 -0.00015 -0.00007 -0.00008 -0.00001 0.00024 -0.00016 0.00017 -0.00023 -0.00013 -0.00011 0.00001 0.00004 0.00006 0.00006 0.00003 0.00003 0.00008 0.00005 0.00000 -0.00003 -0.00041 -0.00015 -0.00001 0.00025 -0.00001 0.00002 -0.00001 0.00002 0.00016 -0.00002 -0.00008 -0.00026 0.00015 0.00013 0.00012 0.00019 0.00017 0.00016 0.00000 -0.00002 -0.00003 0.00035 0.00008 -0.00005 -0.00014 -0.00016 0.00016 0.00000 -0.00003 -0.00008 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00000 -0.00005 -0.00008 -0.00002 -0.00001 0.00000 -0.00001 -0.00009 0.00007 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00005 0.00003 0.00004 -0.00007 0.00007 -0.00004 -0.00003 -0.00002 -0.00002 0.00003 -0.00003 -0.00003 0.00006 0.00006 -0.00006 0.00000 -0.00014 -0.00002 -0.00024 0.00022 -0.00004 0.00020 0.00005 -0.00009 0.00004 0.00006 -0.00003 0.00003 -0.00003 0.00000 -0.00003 0.00350 0.00367 0.00377 -0.00027 -0.00026 0.00010 0.00005 0.00011 0.00006 -0.00003 -0.00008 -0.00004 -0.00009 0.00007 0.00023 0.00008 0.00024 0.00105 0.00071 0.00103 0.00070 -0.00010 -0.00005 -0.00005 0.00000 0.00013 0.00008 0.00008 0.00003 -0.00004 0.00000 -0.00019 -0.00016 -0.00021 -0.00004 0.00013 0.00029 -0.00004 -0.00008 0.00001 -0.00002 -0.00063 -0.00062 -0.00078 -0.00077 0.00052 0.00050 0.00046 0.00051 0.00049 0.00045 0.00011 0.00009 0.00005 2.82490 2.64722 2.37679 2.43876 2.43828 2.81183 2.68408 2.69668 2.77951 2.66054 2.06814 2.66577 2.66207 2.06894 2.58176 2.07832 2.66902 2.06520 2.06833 2.79714 2.06836 2.88139 2.08846 2.08871 2.08852 2.08516 2.08502 2.02078 2.16701 2.05713 2.05904 2.06518 2.06638 2.15163 2.08663 2.11518 2.08138 2.07251 2.07391 2.13676 2.11331 2.08992 2.07995 2.21579 2.03497 2.03242 2.05892 2.08954 2.13473 2.10557 2.09151 2.08610 2.10131 2.15588 2.02600 1.86487 1.88981 1.88848 1.96689 1.96585 1.88518 2.15176 1.91915 2.21227 1.91527 1.93733 1.93635 1.89043 1.89066 1.89254 -3.10630 -0.98329 1.05586 -0.00040 3.14023 -3.14051 0.00128 0.00127 -3.14012 -0.00047 -3.14140 3.14085 -0.00009 0.00024 -3.14071 -3.14106 0.00118 -3.13375 0.00638 0.00755 -3.13551 -3.14099 0.00039 -0.00005 3.14134 3.14132 -0.00044 -0.00007 3.14136 0.00008 -3.14125 3.14103 -0.00029 3.14062 0.00052 0.00049 -3.13961 -0.00017 3.14116 -3.14159 -0.00026 -3.13397 0.00662 0.00623 -3.13636 -3.13951 -1.05051 1.05502 1.07013 -3.12407 -1.01853 -1.06817 1.02082 3.12636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000018 0.008227 0.002023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.575417e-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 1 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 14 16 16 16 14 15 15 5 5 8 7 9 10 8 17 11 12 18 13 19 12 20 21 15 22 16 23 24 25 26 27 1.4947 1.4008 1.2578 1.2906 1.2904 1.4879 1.4204 1.427 1.4709 1.4079 1.0944 1.4107 1.4087 1.0948 1.3662 1.0998 1.4124 1.0929 1.0945 1.4802 1.0945 1.5248 1.1052 1.1053 1.1052 1.1034 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 14 3 3 4 7 7 9 6 6 8 5 5 7 6 6 12 6 6 13 8 8 12 9 9 11 10 10 15 1 1 1 16 16 23 1 1 2 14 14 14 25 25 26 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 14 14 14 15 15 15 16 16 16 16 16 16 15 4 8 8 9 10 10 8 17 17 7 11 11 12 18 18 13 19 19 12 20 20 11 21 21 15 22 22 16 23 24 23 24 24 2 13 13 25 26 27 26 27 27 115.7876 124.1563 117.8669 117.9768 118.3266 118.3939 123.2795 119.5565 121.1908 119.2527 118.7472 118.8281 122.4246 121.082 119.7416 119.1764 126.9513 116.5976 116.4511 117.9685 119.7227 122.3088 120.6417 119.8367 119.5216 120.3926 123.5264 116.0809 106.8572 108.2788 108.2158 112.6817 112.6373 108.0014 123.284 109.9645 126.7515 109.7337 111.0023 110.9427 108.3158 108.3269 108.4364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 3 3 4 4 9 9 10 10 7 7 10 10 7 7 9 9 6 6 17 17 5 5 7 7 6 6 18 18 6 6 19 19 8 8 20 20 10 10 22 22 1 1 1 23 23 23 24 24 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 15 15 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 23 24 2 13 7 11 7 11 8 17 8 17 12 18 12 18 13 19 13 19 5 11 5 11 12 20 12 20 11 21 11 21 15 22 15 22 9 21 9 21 1 2 1 2 25 26 27 25 26 27 25 26 -178.1783 -56.549 60.2804 -0.0075 179.9368 -179.9437 0.0705 0.0666 -179.9191 -0.0253 -179.9845 179.9597 0.0005 0.01 -179.9624 -179.9742 0.0534 -179.6108 0.3243 0.3734 -179.6915 -179.96 0.0253 0.0 179.9853 179.9767 -0.03 -0.0085 179.9847 0.0066 -179.9803 179.9792 -0.0077 179.956 0.0324 0.0207 -179.9028 -0.0075 179.9794 -180.0006 -0.0136 -179.5272 0.4148 0.4018 -179.6562 -179.9104 -60.2187 60.4216 61.2846 -179.0237 -58.3834 -61.2081 58.4836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:16,14,12,9,11,10,13,7,6,8,15,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s5s7;s6;s6;s8;s9s11;s10;s1;s1s2s13;s14;s7;s9;s10;s11;s12;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310243 0.000000 9.466409 8.704736 0.000000 8.533560 7.339018 2.195218 0.000000 8.401983 7.510972 1.254828 1.254861 0.000000 4.784271 4.327762 4.721649 4.122643 3.714480 0.000000 5.982066 5.150502 3.570201 2.728475 2.438136 1.394942 0.000000 7.175298 6.518620 2.305910 2.306025 1.419804 2.416168 1.395026 0.000000 5.068913 5.186222 4.940779 4.941663 4.209586 1.395010 2.416082 2.789782 0.000000 3.562131 2.873683 6.018115 5.039237 4.906277 1.454463 2.468308 3.747342 2.467513 0.000000 7.367800 7.117245 2.727078 3.569686 2.437316 2.789757 2.416039 1.394877 2.415787 4.244219 0.000000 6.433527 6.546631 4.121210 4.721683 3.713941 2.416094 2.789899 2.416122 1.394713 3.746624 1.394870 0.000000 2.293665 2.404125 7.186666 6.335837 6.131410 2.492372 3.712518 4.889515 2.960737 1.351577 5.143754 4.346089 0.000000 1.431459 2.727438 10.769410 9.689784 9.663128 6.111722 7.238361 8.490146 6.480906 4.795166 8.759303 7.854079 3.630730 0.000000 1.360511 1.220781 8.455879 7.356248 7.330866 3.834769 4.901959 6.186149 4.429627 2.455730 6.571167 5.818752 1.480518 2.360793 0.000000 2.398383 4.215826 11.821487 10.910961 10.777142 7.149649 8.368885 9.534411 7.284540 5.960405 9.635619 8.598057 4.674016 1.513816 3.656459 0.000000 6.131708 4.919046 3.929777 2.441756 2.682043 2.145581 1.088271 2.166326 3.395729 2.668884 3.408765 3.878056 3.984347 7.260952 4.922874 8.510766 0.000000 4.503585 5.052917 5.994331 6.013404 5.294537 2.181249 3.416928 3.874839 1.086005 2.728662 3.381508 2.125509 2.712795 5.919760 4.121060 6.563403 4.313791 0.000000 3.955787 2.568232 6.171806 4.842416 4.972570 2.158766 2.655557 4.038496 3.395047 1.088064 4.813839 4.558744 2.109188 4.975006 2.648574 6.304151 2.414374 3.766820 0.000000 8.400108 8.203964 2.459848 3.945965 2.698524 3.876277 3.414426 2.176197 3.386650 5.330679 1.087017 2.132794 6.202793 9.803275 7.642677 10.631875 4.327793 4.251872 5.887707 0.000000 6.913208 7.309464 4.779420 5.681951 4.588906 3.400467 3.876063 3.400328 2.154177 4.619667 2.154094 1.086172 5.009136 8.338180 6.473004 8.925608 4.964213 2.437616 5.507778 2.447460 0.000000 2.405900 3.320760 7.382022 6.825960 6.441972 2.793370 4.132889 5.106502 2.742426 2.143023 5.078506 4.063817 1.084174 3.837351 2.195879 4.561450 4.623790 2.172595 3.093289 6.070945 4.529107 0.000000 2.072465 2.703076 10.890944 9.661994 9.747343 6.374764 7.370874 8.665396 6.906917 5.016239 9.063686 8.274074 3.983209 1.095793 2.640870 2.148083 7.264311 6.472562 5.054578 10.120503 8.842438 4.325276 0.000000 2.072402 2.703098 11.035820 9.891650 9.908710 6.380312 7.477947 8.758657 6.803889 5.019719 9.071513 8.190408 3.982462 1.095796 2.640842 2.148022 7.450611 6.261194 5.063034 10.126328 8.697143 4.329336 1.788374 0.000000 3.355782 4.847087 12.811228 11.809672 11.738660 8.139757 9.321787 10.526298 8.338112 6.891615 10.680058 9.665710 5.649363 2.161412 4.499741 1.093561 9.392749 7.634908 7.132101 11.688311 10.009755 5.619156 2.496973 2.496915 0.000000 2.655644 4.640575 11.860184 11.099159 10.866534 7.168757 8.466231 9.563001 7.133046 6.077714 9.535918 8.405342 4.766275 2.158035 3.943514 1.094894 8.717189 6.303454 6.524352 10.498182 8.629592 4.509598 3.062467 2.496577 1.779902 0.000000 2.655702 4.640629 11.727688 10.898364 10.722001 7.163872 8.373348 9.479033 7.229722 6.074881 9.528538 8.485487 4.766873 2.158120 3.943560 1.095074 8.561136 6.509983 6.517920 10.492592 8.773534 4.505711 2.496709 3.062549 1.780086 1.758987 0.000000 1.6646728 0.1686410 0.1546466 -10.03373 -9.98227 -9.95824 -9.95004 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81645 -18.79979 -18.79968 -18.76528 -14.22071 -10.03373 -9.98227 -9.95824 -9.95004 -9.94502 -9.94491 -9.94179 -9.94026 -9.93684 -9.92848 -9.89688 -1.15049 -1.04067 -0.97966 -0.96030 -0.84375 -0.78298 -0.75099 -0.72898 -0.70356 -0.66432 -0.62994 -0.58750 -0.57501 -0.53397 -0.51355 -0.50114 -0.49662 -0.48684 -0.47241 -0.45764 -0.45655 -0.43538 -0.42544 -0.41983 -0.40723 -0.39373 -0.38024 -0.37162 -0.36270 -0.36056 -0.35420 -0.33656 -0.32984 -0.30922 -0.30227 -0.27607 -0.27119 -0.26812 -0.26585 -0.24134 -0.23940 -0.23885 -0.14056 -0.11216 -0.06014 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6.088401 5.374792 2.187523 3.440251 3.886921 1.094838 2.791275 3.435328 2.164926 2.794400 6.169235 4.236440 6.785159 4.365100 0.000000 3.982798 2.566166 6.239819 4.818130 5.002635 2.195824 2.652110 4.057068 3.504167 1.099796 4.906407 4.664815 2.101106 5.022338 2.621293 6.346953 2.410325 3.872555 0.000000 8.667444 8.349080 2.429045 3.974338 2.693373 3.957760 3.449507 2.170969 3.453907 5.427591 1.092858 2.199803 6.373470 10.109586 7.794420 10.971422 4.330705 4.353208 5.971882 0.000000 7.160394 7.505830 4.845252 5.774054 4.663645 3.457154 3.923103 3.414974 2.171797 4.718901 2.171696 1.094522 5.156498 8.654591 6.633405 9.244795 5.017059 2.487013 5.632084 2.535984 0.000000 2.462405 3.365881 7.629451 7.014945 6.659971 2.867041 4.259788 5.257901 2.864775 2.171717 5.281960 4.233203 1.094530 3.956544 2.193983 4.660878 4.777756 2.213291 3.107035 6.314021 4.698062 0.000000 2.119388 2.669480 11.129968 9.815186 9.947236 6.475377 7.500144 8.820719 7.069731 5.079057 9.277899 8.468755 4.054624 1.105209 2.690541 2.201402 7.423971 6.595851 5.040931 10.359843 9.049824 4.419094 0.000000 2.118650 2.719178 11.164592 9.862781 9.985430 6.498540 7.534313 8.850897 7.077508 5.107355 9.296517 8.476581 4.070196 1.105310 2.716756 2.200932 7.468686 6.591421 5.083170 10.377619 9.048885 4.417404 1.788363 0.000000 3.397073 4.886635 13.099768 11.980137 11.978271 8.294823 9.487017 10.730089 8.590454 7.004091 10.973533 9.960867 5.756293 2.164370 4.585592 1.105205 9.562826 7.875523 7.180553 12.027138 10.341613 5.729328 2.550367 2.549282 0.000000 2.680207 4.687208 12.142110 11.243497 11.094781 7.335497 8.622617 9.765970 7.431910 6.195744 9.854771 8.750765 4.871700 2.179121 4.016067 1.103420 8.855761 6.624556 6.585754 10.873054 9.034047 4.611560 3.115670 2.550584 1.790386 0.000000 2.680976 4.658217 12.110959 11.202162 11.060996 7.315641 8.593315 9.739306 7.425445 6.172878 9.838100 8.744205 4.859217 2.178314 3.998452 1.103346 8.818423 6.630044 6.553382 10.857032 9.036159 4.614036 2.549637 3.114790 1.790451 1.790238 0.000000 1.6251135 0.1622946 0.1478440 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= 173 173 173 173 173 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 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= 7021 NPrTT= 36415 LenC2= 5832 LenP2D= 19219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.12D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -779.934140484976 -779.941557670289 -0.007417185313 -777.648429370755 2.293128299534 -780.103510984434 -2.455081613678 -780.221255686746 -0.117744702313 -780.070475015222 0.150780671524 -780.295432239419 -0.224957224197 -780.338535960715 -0.043103721296 -780.344353630280 -0.005817669565 -780.348020926474 -0.003667296194 -780.348107016305 -0.000086089831 -780.348124349880 -0.000017333576 -780.348209367144 -0.000085017264 -780.348110466447 0.000098900697 -780.348220738025 -0.000110271578 -780.348226012136 -0.000005274110 -780.348227138459 -0.000001126324 -780.348227315354 -0.000000176894 -780.348227351560 -0.000000036206 -780.348227353930 -0.000000002370 -780.348227354163 -0.000000000233 -780.348227354205 -0.000000000042 -780.348227354200 0.000000000005 -780.348227354 23 7.779440558306e+02 -3.795289048910e+03 1.251307971556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 4160749568 MDV= 4021959514 LenX= 4021959514 LenY= 4021925949 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81201973e+00 1.81110647e+00 -6.38570116e-03 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 1 1 1 1 1 1 1 1 1 1 1 0.003591910 0.020035361 0.005887191 0.012435498 -0.048990090 -0.012563213 -0.041827795 0.029364776 0.002440250 0.011902296 -0.049862898 0.001179785 -0.004257640 -0.002846903 0.000447308 0.015718955 -0.002319876 -0.000224998 -0.000630383 -0.015282596 -0.001550626 0.024326913 0.015348940 -0.002143718 -0.004490922 0.021736447 -0.000408344 -0.005197904 -0.006398145 -0.000653060 -0.014271881 0.016214263 0.000765092 0.002309863 0.004465509 0.000066152 0.004032572 -0.004431677 -0.001557546 0.030680652 -0.006812373 0.000491825 -0.038229689 0.038793372 0.007209619 -0.003889327 0.007872021 0.001993907 -0.003297696 -0.004321874 0.000322152 0.007177837 -0.000710195 -0.001123022 0.004731859 -0.007921737 -0.000234512 -0.006789479 -0.003767397 0.000602170 -0.001318303 0.005348893 -0.000330532 0.001355176 0.006068785 0.002261206 -0.000903789 -0.007953475 0.001215980 -0.000425456 -0.006178106 -0.005267524 0.005590283 -0.003022860 -0.000403343 0.001258921 0.004403862 -0.004863407 0.000417526 0.001167972 0.006441208 0.049862898 0.013832443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -780.366452553340 -780.366466259135 -0.000013705795 -780.366466271148 -0.000000012013 -780.366466291072 -0.000000019924 -780.366466313061 -0.000000021988 -780.366466325650 -0.000000012589 -780.366466326890 -0.000000001240 -780.366466326911 -0.000000000021 -780.366466326933 -0.000000000022 -780.366466327 9 7.767913910522e+02 -3.757061647491e+03 1.233036418183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 4160749568 MDV= 4021959514 LenX= 4021959514 LenY= 4021925949 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811431 -18.809193 -18.809103 -18.763603 -14.219666 -10.034582 -9.988337 -9.961880 -9.959904 -9.951730 -9.950350 -9.949692 -9.948059 -9.945213 -9.936909 -9.901192 -1.118569 -1.009811 -0.963392 -0.932886 -0.832757 -0.770694 -0.742635 -0.721172 -0.699538 -0.655316 -0.625677 -0.583973 -0.572015 -0.535274 -0.511998 -0.496625 -0.479971 -0.477195 -0.469445 -0.457383 -0.440720 -0.435954 -0.425293 -0.414929 -0.405577 -0.385320 -0.373263 -0.371535 -0.361907 -0.358875 -0.351731 -0.338879 -0.327793 -0.308382 -0.303228 -0.277618 -0.271271 -0.265023 -0.261310 -0.246892 -0.239368 -0.234998 -0.147795 -0.120498 -0.067307 -0.042828 0.018340 0.043833 0.052209 0.074788 0.076191 0.083434 0.097331 0.098864 0.105814 0.118341 0.128532 0.146371 0.154439 0.156916 0.157604 0.169553 0.175691 0.180740 0.183730 0.192666 0.207557 0.217401 0.232344 0.234838 0.240574 0.248288 0.261498 0.264835 0.269849 0.278066 0.279789 0.289236 0.290363 0.301241 0.302717 0.317177 0.329399 0.330845 0.334669 0.342150 0.349550 0.367901 0.369768 0.375372 0.383078 0.392245 0.411377 0.420349 0.440353 0.440967 0.447049 0.460561 0.469354 0.487334 0.502216 0.523034 0.531226 0.533373 0.549430 0.552000 0.592512 0.608940 0.619298 0.642374 0.667258 0.675944 0.704074 0.710893 0.712240 0.727324 0.739454 0.771600 0.811535 0.813537 0.823547 0.827867 0.855555 0.866653 0.902478 0.908431 0.928761 0.945864 0.958069 0.963729 1.005214 1.026509 1.057610 1.059440 1.073087 1.075876 1.105377 1.119288 1.180185 1.251276 1.256283 1.277850 1.306164 1.361992 1.393499 1.439770 1.538604 1.645434 1.733497 1.741134 22.230505 22.412856 22.485972 22.493496 22.516706 22.579804 22.609107 22.618798 22.675427 22.716027 22.744304 31.332861 41.439910 41.502658 41.542993 41.545114 29.115718 29.116683 29.116871 29.117291 22.046829 15.956833 15.954185 15.959689 15.954763 15.954302 15.953059 15.954399 15.955272 15.954063 15.953612 15.956582 2.499402 2.481467 2.820038 2.807133 1.565259 1.693978 1.729901 1.611244 1.597159 1.957302 1.618708 1.565334 1.591007 1.871535 1.867951 1.361425 1.611871 1.708295 1.714382 1.880384 1.133863 1.999184 1.396771 1.491164 2.061947 1.263209 1.380064 1.106092 1.436681 1.442623 1.438479 1.424978 1.173456 2.090052 1.228767 2.285462 1.424712 2.388609 2.254668 2.589815 1.381271 2.429902 2.385383 1.688701 1.598963 1.942189 1.945329 2.566526 2.250325 1.309861 1.751983 1.247928 1.718182 1.611300 1.238059 1.323451 1.602683 1.795625 1.457638 2.118513 1.115220 1.630081 1.556871 1.781276 1.190487 1.834289 1.717732 1.941117 1.250550 1.499548 1.531184 1.095934 1.342930 1.433180 1.764539 1.247423 1.462610 1.381472 1.420204 1.857433 2.161685 2.139842 1.372629 1.665104 1.433103 1.602419 2.093049 2.183780 2.248477 1.444551 1.752243 2.436927 1.571919 2.585324 2.289906 1.540735 2.315004 1.498478 1.970558 2.324146 2.348425 2.371935 2.435584 1.995112 2.744075 2.132910 3.242839 2.465311 2.204217 2.586448 2.645293 2.085554 2.441612 2.656656 2.588769 2.335220 2.286424 2.538752 2.364383 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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 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 H 1S|2S|18 H 1S|2S|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 1.13243 0.85924 0.95290 0.90353 0.97717 1.18000 1.25004 0.16191 0.38778 0.47105 1.13254 0.85916 0.97666 0.85500 1.30405 1.04466 1.02536 0.45503 0.21337 0.38473 1.13277 0.85882 0.99197 0.93086 0.97324 1.27444 1.03691 0.23502 0.39788 0.36923 1.13277 0.85882 0.99225 0.93050 1.36264 0.88567 1.03604 0.44441 0.18779 0.36826 1.15967 0.83046 0.89536 0.64703 0.98332 0.96392 0.95950 0.13187 0.09389 0.31174 1.17438 0.81394 0.75938 0.41668 0.91588 0.91626 0.76916 -0.16186 -0.34334 0.21537 1.17437 0.81393 0.75344 0.60266 0.91008 0.96825 0.73669 0.13573 0.19765 0.21466 1.17440 0.81394 0.76756 0.37340 0.83899 0.89370 0.84020 -0.11555 -0.18068 0.22516 1.17440 0.81399 0.75618 0.57558 0.94399 0.92434 0.73308 0.14065 0.09273 0.22293 1.17443 0.81393 0.76060 0.55076 0.91872 0.96024 0.71465 -0.01196 0.15701 0.21715 1.17439 0.81404 0.75766 0.56863 0.96874 0.90633 0.73368 0.15028 0.07696 0.20994 1.17440 0.81410 0.75549 0.53771 0.91020 0.94995 0.74925 -0.07109 0.13871 0.23828 1.17436 0.81399 0.75224 0.56368 0.90610 0.93877 0.77227 0.04698 0.13071 0.24570 1.17444 0.81422 0.75073 0.60084 0.70099 0.89564 0.97802 0.02206 0.09199 0.19946 1.17461 0.81395 0.80354 0.23445 0.86155 0.85239 0.73823 0.06155 0.05764 0.17153 1.17422 0.81437 0.72599 0.68235 0.89326 0.89235 0.93541 0.16393 0.16126 0.22900 0.50527 0.20044 0.51562 0.24267 0.50857 0.22174 0.50587 0.20271 0.51355 0.24356 0.51195 0.24066 0.51240 0.25600 0.51270 0.25666 0.50713 0.27908 0.50871 0.26105 0.50869 0.26109 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 H H H H H H H H H H H -0.276054 -0.250544 -0.201139 -0.199145 0.023239 0.524151 -0.507456 0.368892 -0.377874 -0.255529 -0.360670 -0.197005 -0.344804 -0.228392 0.230555 -0.672122 0.294291 0.241718 0.269682 0.291425 0.242892 0.247387 0.231602 0.230648 0.213794 0.230242 0.230216 0.00000 1.65658099e+00 1.86374918e+00 1.11737252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2106 4.7372 0.2840 6.3443 -100.0566 -93.6861 -93.7703 -7.9368 -0.2456 -0.3000 -4.2190 2.1516 2.0674 -7.9368 -0.2456 -0.3000 254.5017 35.5005 -0.5406 -25.1854 56.4172 9.4206 -9.4767 -8.3726 1.5649 0.6824 -7635.7625 -832.7191 -112.2602 -284.1294 -107.0979 -58.3179 -15.0577 -98.9261 -13.5815 -1531.3797 -1282.0895 -167.2308 -17.4467 -37.8526 7.1608 0 -780.3664663 6.787E-9 3.609E-5 -3.1367004,1.5996371,1.5370633,-5.9007975,-0.182614,-0.2230147 C01 [X(C11H11N1O4)] 1.656581 1.8637492 0.1117373 @ -0.000097690 0.000077406 -0.000027116 -0.000010478 0.000060458 0.000000201 0.000090626 -0.000031284 -0.000000978 -0.000003033 0.000102345 -0.000002322 -0.000121691 -0.000095390 -0.000006362 0.000004110 -0.000006864 0.000003393 -0.000015438 0.000004516 0.000004959 0.000039512 0.000036056 0.000000664 0.000008937 -0.000022359 0.000001696 -0.000004302 0.000027023 -0.000014649 -0.000000225 -0.000027485 0.000000002 -0.000003181 0.000017192 0.000002137 0.000001136 -0.000005941 0.000003047 0.000131797 -0.000090753 0.000018964 0.000017746 -0.000086674 0.000014190 -0.000014910 -0.000015164 0.000003898 0.000006811 0.000000846 -0.000003135 -0.000007683 0.000008772 -0.000001053 -0.000002133 -0.000002421 -0.000002769 0.000001479 0.000005542 0.000002365 0.000002599 -0.000002579 0.000003955 -0.000000980 -0.000001131 0.000007230 -0.000014564 0.000012573 -0.000008123 -0.000008133 0.000023172 -0.000004881 -0.000000833 0.000004328 -0.000000853 -0.000000371 0.000005344 0.000004152 0.000000892 0.000002471 0.000001390 210.1219999999999 AuxInfo=1/0/N:16,14,12,9,11,10,13,7,6,8,15,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s5s7;s6;s6;s8;s9s11;s10;s1;s1s2s13;s14;s7;s9;s10;s11;s12;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000094827 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,14,12,9,11,10,13,7,6,8,15,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s5s7;s6;s6;s8;s9s11;s10;s1;s1s2s13;s14;s7;s9;s10;s11;s12;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12649.inp" -scrdir="/scratch/" chk=000094827-Freq.chk nprocshared=8 mem=31GB #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 000094827 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 1 1 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 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 2 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 (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| 0.000160 0.000039 0.095374 0.029614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.840713e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.8673543957 182 428 182 58 58 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 0 210.1219999999999 AuxInfo=1/0/N:16,14,12,9,11,10,13,7,6,8,15,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s5s7;s6;s6;s8;s9s11;s10;s1;s1s2s13;s14;s7;s9;s10;s11;s12;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340524 0.000000 9.708610 8.802459 0.000000 8.684580 7.325882 2.280518 0.000000 8.605156 7.568789 1.290614 1.290362 0.000000 4.898160 4.398323 4.825064 4.192117 3.798344 0.000000 6.113491 5.185484 3.647672 2.771955 2.492180 1.420352 0.000000 7.335402 6.573332 2.382138 2.383296 1.487872 2.443870 1.407917 0.000000 5.263929 5.353240 5.016611 5.014683 4.280022 1.427035 2.444860 2.792154 0.000000 3.639537 2.928970 6.115241 5.073991 4.974502 1.470899 2.483524 3.776764 2.550204 0.000000 7.601349 7.258959 2.772963 3.651636 2.495581 2.865295 2.470252 1.410685 2.451001 4.335567 0.000000 6.660223 6.713700 4.184209 4.802283 3.780739 2.469126 2.828597 2.419439 1.408714 3.834683 1.412380 0.000000 2.359918 2.449680 7.350911 6.432451 6.265111 2.538917 3.779970 4.975810 3.076897 1.366208 5.292231 4.483155 0.000000 1.494686 2.757061 11.025794 9.831239 9.874322 6.265739 7.390070 8.674846 6.735203 4.910912 9.033451 8.137458 3.745276 0.000000 1.400809 1.257765 8.582958 7.396495 7.422220 3.874185 4.941186 6.246284 4.553779 2.470580 6.705046 5.957353 1.480208 2.453178 0.000000 2.425058 4.247599 12.119544 11.098578 11.027678 7.298776 8.536773 9.741469 7.525475 6.064184 9.927389 8.884927 4.770346 1.524797 3.726011 0.000000 6.279106 4.951400 3.962512 2.417471 2.681197 2.196637 1.094415 2.164689 3.450332 2.710308 3.448015 3.922542 4.076371 7.414384 4.979486 8.687150 0.000000 4.674672 5.230732 6.085282 6.088401 5.374793 2.187523 3.440252 3.886921 1.094839 2.791275 3.435328 2.164926 2.794400 6.169234 4.236440 6.785159 4.365101 0.000000 3.982798 2.566166 6.239819 4.818130 5.002635 2.195824 2.652110 4.057068 3.504167 1.099796 4.906408 4.664815 2.101107 5.022338 2.621294 6.346953 2.410325 3.872555 0.000000 8.667443 8.349080 2.429045 3.974338 2.693374 3.957759 3.449507 2.170969 3.453906 5.427591 1.092857 2.199803 6.373470 10.109586 7.794420 10.971422 4.330704 4.353208 5.971882 0.000000 7.160394 7.505831 4.845252 5.774054 4.663646 3.457154 3.923104 3.414974 2.171797 4.718901 2.171697 1.094522 5.156499 8.654591 6.633405 9.244796 5.017059 2.487014 5.632084 2.535984 0.000000 2.462404 3.365881 7.629450 7.014945 6.659971 2.867041 4.259788 5.257901 2.864776 2.171717 5.281960 4.233202 1.094529 3.956544 2.193983 4.660879 4.777755 2.213291 3.107034 6.314020 4.698062 0.000000 2.119389 2.669480 11.129968 9.815186 9.947236 6.475378 7.500144 8.820720 7.069732 5.079057 9.277900 8.468755 4.054625 1.105209 2.690541 2.201402 7.423972 6.595851 5.040932 10.359843 9.049824 4.419094 0.000000 2.118650 2.719178 11.164592 9.862781 9.985430 6.498541 7.534314 8.850897 7.077508 5.107355 9.296518 8.476581 4.070196 1.105309 2.716756 2.200931 7.468687 6.591420 5.083170 10.377619 9.048885 4.417404 1.788363 0.000000 3.397072 4.886635 13.099767 11.980137 11.978271 8.294823 9.487017 10.730089 8.590453 7.004090 10.973533 9.960866 5.756292 2.164370 4.585591 1.105204 9.562825 7.875523 7.180553 12.027137 10.341613 5.729328 2.550367 2.549281 0.000000 2.680208 4.687209 12.142110 11.243498 11.094782 7.335498 8.622617 9.765970 7.431911 6.195744 9.854771 8.750764 4.871700 2.179122 4.016067 1.103420 8.855762 6.624556 6.585755 10.873054 9.034047 4.611561 3.115671 2.550584 1.790386 0.000000 2.680976 4.658218 12.110959 11.202162 11.060996 7.315642 8.593315 9.739306 7.425445 6.172878 9.838101 8.744205 4.859216 2.178314 3.998452 1.103346 8.818423 6.630044 6.553382 10.857031 9.036159 4.614036 2.549637 3.114789 1.790451 1.790238 0.000000 C11H11NO4 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 0 210.1219999999999 AuxInfo=1/0/N:16,14,12,9,11,10,13,7,6,8,15,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:27OO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s5s7;s6;s6;s8;s9s11;s10;s1;s1s2s13;s14;s7;s9;s10;s11;s12;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6251132 0.1622946 0.1478440 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= 7021 NPrTT= 36415 LenC2= 5832 LenP2D= 19219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.12D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -779.943626580590 -779.241807352879 0.701819227711 -777.841902346685 1.399905006195 -780.125867403108 -2.283965056424 -780.273756113452 -0.147888710344 -780.206854670012 0.066901443441 -780.284310865281 -0.077456195270 -780.365257115383 -0.080946250102 -780.365352859485 -0.000095744102 -780.366378004277 -0.001025144792 -780.366405359403 -0.000027355126 -780.366408442354 -0.000003082952 -780.366453554954 -0.000045112600 -780.366444790912 0.000008764042 -780.366454484217 -0.000009693305 -780.366454997153 -0.000000512936 -780.366455220984 -0.000000223831 -780.366455245523 -0.000000024539 -780.366455254769 -0.000000009245 -780.366455255238 -0.000000000469 -780.366455255307 -0.000000000070 -780.366455255332 -0.000000000024 -780.366455255 22 7.767913885712e+02 -3.757061563631e+03 1.233036365409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854507. IVT= 120824 IEndB= 120824 NGot= 4160749568 MDV= 4021959214 LenX= 4021959214 LenY= 4021925649 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= 16653 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= 4160749112 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741843. 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= 16653 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= 8.56D-15 1.19D-09 XBig12= 7.86D+02 2.19D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.56D-15 1.19D-09 XBig12= 4.60D+02 6.87D+00. 81 vectors produced by pass 2 Test12= 8.56D-15 1.19D-09 XBig12= 1.39D+00 1.17D-01. 81 vectors produced by pass 3 Test12= 8.56D-15 1.19D-09 XBig12= 1.06D-03 4.25D-03. 64 vectors produced by pass 4 Test12= 8.56D-15 1.19D-09 XBig12= 2.22D-07 5.31D-05. 17 vectors produced by pass 5 Test12= 8.56D-15 1.19D-09 XBig12= 1.82D-11 6.21D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.19D-09 XBig12= 4.55D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.790 -3.804 147.169 -0.387 -0.094 64.370 506.224 -25.793 359.530 -1.218 -0.370 95.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT842.500S 2017-06-21T03:20:28.000+02:00 -18.81143 -18.80919 -18.80910 -18.76360 -14.21967 -10.03458 -9.98834 -9.96188 -9.95990 -9.95173 -9.95035 -9.94969 -9.94806 -9.94521 -9.93691 -9.90119 -1.11857 -1.00981 -0.96339 -0.93289 -0.83276 -0.77069 -0.74264 -0.72117 -0.69954 -0.65532 -0.62568 -0.58397 -0.57202 -0.53527 -0.51200 -0.49663 -0.47997 -0.47719 -0.46944 -0.45738 -0.44072 -0.43595 -0.42529 -0.41493 -0.40558 -0.38532 -0.37326 -0.37153 -0.36191 -0.35887 -0.35173 -0.33888 -0.32779 -0.30838 -0.30323 -0.27762 -0.27127 -0.26502 -0.26131 -0.24689 -0.23937 -0.23500 -0.14780 -0.12050 -0.06731 -0.04283 0.01834 0.04383 0.05221 0.07479 0.07619 0.08343 0.09733 0.09886 0.10581 0.11834 0.12853 0.14637 0.15444 0.15692 0.15761 0.16955 0.17569 0.18074 0.18373 0.19267 0.20755 0.21740 0.23234 0.23483 0.24057 0.24827 0.26149 0.26483 0.26985 0.27806 0.27979 0.28923 0.29036 0.30124 0.30271 0.31718 0.32940 0.33084 0.33466 0.34215 0.34955 0.36790 0.36977 0.37537 0.38308 0.39224 0.41137 0.42035 0.44035 0.44097 0.44705 0.46056 0.46935 0.48733 0.50222 0.52303 0.53122 0.53337 0.54943 0.55200 0.59251 0.60894 0.61930 0.64238 0.66726 0.67594 0.70407 0.71089 0.71224 0.72732 0.73945 0.77159 0.81153 0.81353 0.82355 0.82787 0.85555 0.86665 0.90248 0.90843 0.92877 0.94586 0.95807 0.96372 1.00521 1.02651 1.05760 1.05943 1.07308 1.07588 1.10537 1.11929 1.18018 1.25127 1.25628 1.27784 1.30616 1.36200 1.39349 1.43977 1.53860 1.64544 1.73350 1.74113 22.23050 22.41286 22.48597 22.49349 22.51670 22.57980 22.60911 22.61880 22.67543 22.71602 22.74430 31.33286 41.43991 41.50266 41.54299 41.54511 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 H H H H H H H H H H H -0.276050 -0.250546 -0.201139 -0.199143 0.023239 0.524161 -0.507460 0.368893 -0.377892 -0.255543 -0.360662 -0.197012 -0.344791 -0.228403 0.230560 -0.672085 0.294296 0.241720 0.269683 0.291418 0.242895 0.247387 0.231603 0.230643 0.213788 0.230233 0.230208 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 O O O O N C C C C C C C C C C C -0.276050 -0.250546 -0.201139 -0.199143 0.023239 0.524161 -0.213164 0.368893 -0.136172 0.014140 -0.069244 0.045884 -0.097404 0.233843 0.230560 0.002143 0.00000 1.67603796e+00 1.84965663e+00 -1.61451859e-03 2.79790102e+02 -3.80390110e+00 1.47168891e+02 -3.87226427e-01 -9.38729469e-02 6.43703221e+01 -12.2714 -1.4730 -0.0003 0.0007 0.0009 4.2102 13.2370 45.3621 51.3007 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 9.5333 45.1993 51.2834 54.9833 74.1998 107.4076 134.5182 168.4590 197.1726 209.3793 223.4842 258.8167 285.9980 305.4207 355.4096 388.5870 425.9829 474.0260 514.6995 535.5271 571.8669 656.2993 656.9301 695.3331 712.4468 714.0858 769.1329 796.5954 821.0218 826.7049 890.0185 904.7847 939.4476 950.9243 959.6309 988.0038 1002.2511 1017.5002 1027.7787 1087.4087 1090.5370 1112.0311 1132.1060 1135.8103 1180.4857 1207.6230 1227.3721 1248.2303 1293.0173 1296.4347 1317.4492 1357.2654 1375.0976 1396.1074 1400.6883 1437.3431 1463.9047 1472.6586 1481.2597 1486.0719 1578.9143 1606.7192 1616.5653 1652.7405 2996.1545 3008.5961 3066.6451 3092.9291 3106.7094 3107.3135 3146.4740 3158.4195 3165.7407 3167.9664 3188.7488 3.5832 4.2829 5.8402 6.6852 3.4606 3.6751 5.8912 4.8440 1.8272 6.2517 6.3749 1.4589 3.2909 6.4852 4.0472 7.0377 3.2101 5.7136 4.1885 5.1764 7.2161 8.1288 4.1006 2.2662 7.8854 7.9482 6.9775 1.1018 1.5190 3.9934 1.8800 4.1225 1.4846 1.4369 5.1715 6.1592 1.3616 1.1926 2.5123 1.5838 1.9656 2.3209 2.8642 1.4860 1.2224 2.3777 3.4002 1.1330 1.4480 2.1743 1.2951 1.4367 10.7400 4.5466 1.3152 3.3531 1.0403 1.0626 2.6106 1.0779 6.2332 10.2131 7.4465 5.8050 1.0358 1.0581 1.1065 1.0986 1.0904 1.1025 1.0879 1.0918 1.0933 1.0933 1.0966 0.0002 0.0052 0.0090 0.0119 0.0112 0.0250 0.0628 0.0810 0.0419 0.1615 0.1876 0.0576 0.1586 0.3564 0.3012 0.6261 0.3432 0.7564 0.6538 0.8747 1.3904 2.0629 1.0426 0.6456 2.3582 2.3879 2.4319 0.4119 0.6033 1.6080 0.8774 1.9884 0.7720 0.7655 2.8059 3.5424 0.8058 0.7274 1.5636 1.1034 1.3773 1.6910 2.1629 1.1295 1.0036 2.0430 3.0179 1.0401 1.4263 2.1531 1.3244 1.5594 11.9652 5.2212 1.5203 4.0814 1.3136 1.3578 3.3748 1.4025 9.1555 15.5342 11.4655 9.3424 5.4784 5.6429 6.1310 6.1918 6.2009 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