Gaussian 09 GINC-KIMIK2031 CBGUSER 000266960 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.10059999999993 0 1 AuxInfo=1/0/N:13,14,11,12,8,9,7,10,6,5,3,4,1,2/E:(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s5s7;s7;s10;s11;s12s13;s6;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18042.inp" -scrdir="/scratch/" chk=000266960.chk nprocshared=4 mem=7GB #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 000266960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 4 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 6 8 6 9 5 5 10 7 15 10 11 9 16 17 18 19 12 13 20 14 21 14 22 23 1.434 1.4495 1.4353 1.4532 1.2184 1.2195 1.4872 1.5235 1.1133 1.4051 1.4005 1.5336 1.1029 1.1019 1.1007 1.1032 1.4039 1.3974 1.0942 1.3953 1.0949 1.3992 1.0912 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 3 3 4 1 1 1 2 2 7 6 6 10 1 1 1 9 9 16 2 2 2 8 8 18 5 5 7 7 7 13 10 10 14 11 11 14 12 12 13 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 4 10 10 2 7 15 7 15 15 10 11 11 9 16 17 16 17 17 8 18 19 18 19 19 7 12 12 13 20 20 14 21 21 14 22 22 13 23 23 108.9507 109.4735 125.0386 117.1543 117.7708 106.2529 109.9363 107.4242 111.1409 107.6191 114.1003 121.5727 120.0427 118.3823 104.7616 104.1524 107.6965 114.7296 113.9087 110.6775 105.3541 106.8898 104.6482 114.1864 114.2584 110.6124 121.9455 116.8935 121.1541 120.7787 118.9069 120.3093 119.5364 119.8032 120.6603 120.2528 119.8204 119.9267 119.8515 119.9005 120.2477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 9 9 9 6 6 6 3 3 4 4 1 1 2 2 15 15 6 6 11 11 6 6 10 10 1 1 1 16 16 16 17 17 17 5 5 7 7 7 7 20 20 10 10 21 21 11 11 22 22 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 8 8 8 6 6 6 9 9 9 10 10 10 10 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 7 15 9 16 17 1 7 15 8 18 19 7 12 7 12 10 11 10 11 10 11 5 12 5 12 13 20 13 20 2 18 19 2 18 19 2 18 19 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 23.8987 -96.4569 138.8562 -19.4126 -140.2496 102.1887 -18.6669 100.9059 -133.4918 6.655 -115.1747 127.4617 146.9268 -34.0181 -35.1505 143.9046 -68.7164 110.7229 173.9314 -6.6293 52.0275 -128.5332 -4.0117 176.9729 176.5399 -2.4754 -178.1627 2.6592 1.2944 -177.8837 7.6509 124.6259 -106.6408 121.2124 -121.8125 6.9208 -109.7793 7.1957 135.9291 -177.1533 2.9572 1.9098 -177.9796 0.4379 -179.696 179.6045 -0.5294 -0.1252 179.7059 179.7632 -0.4056 -1.0346 179.1348 179.0994 -0.7312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4942 LenP2D= 17200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.29D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00548 0.00677 0.00806 0.01440 0.01762 0.02078 0.02098 0.02104 0.02109 0.02119 0.02130 0.02756 0.04492 0.04874 0.05455 0.05941 0.06608 0.07953 0.09075 0.09659 0.10415 0.10952 0.11094 0.11687 0.15871 0.15990 0.16001 0.16010 0.17332 0.21814 0.21996 0.22498 0.22616 0.23082 0.25000 0.25288 0.26753 0.27478 0.29853 0.32115 0.32433 0.33299 0.33353 0.33546 0.33603 0.34224 0.34298 0.34680 0.34776 0.35500 0.36136 0.37230 0.38770 0.40851 0.41861 0.44525 0.45800 0.45918 0.46599 0.53743 0.65083 0.95896 RFO step: Lambda=-6.74914826D-07. 1 2 3 0.00228792 0.00000287 0.00000000 0.00006091 0.00006088 0.00006088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.79272 2.80196 2.78964 2.81198 2.43796 2.43721 2.81418 2.90164 2.07687 2.68671 2.67232 2.90707 2.07855 2.09337 2.08318 2.08906 2.66828 2.67074 2.06614 2.66307 2.06614 2.67025 2.06965 2.06848 1.83383 1.87636 2.16328 2.05318 2.06595 1.86342 1.93161 1.85645 1.91666 1.92555 1.96666 2.14415 2.09586 2.04200 1.78325 1.86188 1.93310 1.99643 1.95417 1.92752 1.80515 1.87757 1.90537 1.99337 1.94982 1.92583 2.12419 2.02399 2.13473 2.12066 2.04999 2.11253 2.08375 2.07609 2.12333 2.09849 2.08824 2.09645 2.08631 2.09202 2.10485 0.45012 -1.63517 2.50634 -0.66220 -2.76305 1.42181 -0.04289 2.05205 -2.05313 -0.36199 -2.47719 1.71602 2.66020 -0.50629 -0.52211 2.59459 -1.01702 2.07074 -3.06997 0.01779 1.05913 -2.13630 -0.10818 3.05989 3.08569 -0.02942 -3.08266 0.05775 0.00818 -3.13460 0.62658 2.66164 -1.42049 2.63099 -1.61714 0.58392 -1.44255 0.59251 2.79357 -3.08657 0.05055 0.02996 -3.11610 0.01212 -3.13346 -3.12825 0.00936 -0.00845 3.12777 3.13775 -0.00923 -0.01202 3.13499 3.13358 -0.00259 0.00034 -0.00011 -0.00028 0.00003 0.00000 -0.00021 -0.00011 -0.00009 0.00002 -0.00004 -0.00005 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00010 0.00005 0.00003 0.00003 -0.00006 0.00002 -0.00008 0.00000 0.00004 0.00000 0.00002 -0.00011 0.00003 0.00008 0.00005 -0.00001 0.00002 -0.00001 -0.00007 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00007 0.00012 -0.00005 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00005 0.00000 0.00002 0.00005 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00063 -0.00040 -0.00067 -0.00027 0.00001 -0.00015 -0.00060 -0.00012 0.00000 -0.00001 -0.00005 0.00083 -0.00006 0.00008 0.00008 -0.00006 0.00009 0.00002 0.00000 -0.00014 0.00006 0.00008 0.00000 0.00000 -0.00006 0.00021 0.00008 0.00007 -0.00014 -0.00020 -0.00027 0.00002 0.00050 -0.00031 0.00021 -0.00009 -0.00009 0.00018 0.00056 0.00004 -0.00014 0.00013 -0.00062 0.00008 0.00019 0.00082 -0.00068 -0.00087 0.00057 -0.00001 -0.00014 0.00037 -0.00023 -0.00006 0.00016 -0.00010 0.00014 -0.00027 0.00013 -0.00004 0.00001 0.00004 0.00000 -0.00004 0.00004 0.00073 0.00040 0.00029 0.00173 0.00130 0.00125 -0.00280 -0.00296 -0.00256 0.00379 0.00429 0.00422 -0.00037 -0.00061 -0.00008 -0.00033 0.00180 0.00205 0.00190 0.00215 0.00178 0.00203 -0.00068 -0.00042 -0.00091 -0.00066 0.00018 0.00000 0.00040 0.00023 -0.00327 -0.00260 -0.00285 -0.00282 -0.00216 -0.00240 -0.00314 -0.00247 -0.00272 0.00068 0.00036 0.00043 0.00012 0.00007 0.00016 0.00026 0.00034 0.00007 0.00005 0.00039 0.00037 -0.00032 -0.00029 -0.00041 -0.00038 0.00067 -0.00013 -0.00057 0.00008 0.00000 -0.00015 -0.00006 -0.00027 0.00006 -0.00003 -0.00007 -0.00043 0.00004 0.00001 -0.00009 -0.00004 0.00001 0.00001 0.00002 0.00008 -0.00001 -0.00003 -0.00001 0.00000 -0.00025 0.00018 0.00004 0.00002 -0.00006 0.00002 -0.00045 -0.00023 0.00016 0.00031 0.00017 -0.00026 0.00000 0.00022 0.00031 0.00034 0.00023 -0.00035 -0.00034 -0.00010 -0.00025 -0.00016 0.00028 0.00012 -0.00031 0.00031 -0.00002 0.00016 -0.00013 -0.00010 0.00009 0.00001 -0.00002 0.00008 -0.00006 -0.00003 0.00006 -0.00004 0.00007 0.00002 -0.00009 -0.00080 -0.00076 -0.00055 0.00022 0.00032 0.00011 0.00093 0.00050 0.00104 -0.00075 -0.00068 -0.00111 -0.00146 -0.00139 -0.00157 -0.00151 0.00069 -0.00030 0.00084 -0.00015 0.00020 -0.00079 -0.00021 -0.00028 0.00076 0.00068 0.00015 -0.00026 -0.00080 -0.00120 0.00040 0.00010 0.00036 0.00083 0.00054 0.00079 0.00011 -0.00019 0.00007 -0.00030 0.00019 -0.00023 0.00026 0.00047 0.00026 0.00089 0.00068 -0.00013 0.00035 -0.00063 -0.00015 0.00001 -0.00047 0.00023 -0.00026 0.00130 -0.00058 -0.00118 -0.00016 0.00000 -0.00030 -0.00066 -0.00038 0.00006 -0.00005 -0.00012 0.00036 -0.00002 0.00009 0.00000 -0.00010 0.00009 0.00004 0.00001 -0.00006 0.00005 0.00005 -0.00001 0.00000 -0.00010 0.00084 0.00012 0.00009 -0.00020 0.00003 -0.00081 -0.00023 0.00058 -0.00003 0.00040 -0.00035 -0.00008 0.00040 0.00098 0.00034 0.00006 -0.00028 -0.00095 -0.00001 0.00016 0.00056 -0.00046 -0.00080 0.00021 0.00032 -0.00017 0.00053 -0.00037 -0.00016 0.00025 -0.00009 0.00012 -0.00020 0.00008 -0.00007 0.00007 0.00000 0.00007 -0.00001 -0.00006 -0.00008 -0.00035 -0.00022 0.00187 0.00157 0.00134 -0.00181 -0.00244 -0.00154 0.00303 0.00359 0.00314 -0.00183 -0.00200 -0.00165 -0.00183 0.00256 0.00183 0.00266 0.00192 0.00198 0.00125 -0.00088 -0.00071 -0.00015 0.00002 0.00032 -0.00026 -0.00039 -0.00098 -0.00284 -0.00246 -0.00249 -0.00197 -0.00159 -0.00163 -0.00304 -0.00266 -0.00269 0.00038 0.00055 0.00020 0.00037 0.00055 0.00042 0.00115 0.00102 -0.00006 0.00039 -0.00024 0.00022 -0.00031 -0.00077 -0.00018 -0.00064 2.79402 2.80137 2.78845 2.81181 2.43796 2.43691 2.81352 2.90125 2.07693 2.68666 2.67221 2.90742 2.07853 2.09346 2.08317 2.08896 2.66838 2.67077 2.06616 2.66301 2.06619 2.67030 2.06964 2.06848 1.83373 1.87720 2.16340 2.05327 2.06575 1.86345 1.93080 1.85622 1.91723 1.92552 1.96707 2.14380 2.09578 2.04240 1.78424 1.86222 1.93316 1.99616 1.95322 1.92751 1.80532 1.87813 1.90491 1.99257 1.95003 1.92615 2.12402 2.02452 2.13436 2.12050 2.05024 2.11244 2.08387 2.07590 2.12341 2.09842 2.08831 2.09645 2.08638 2.09201 2.10479 0.45004 -1.63552 2.50612 -0.66033 -2.76147 1.42315 -0.04471 2.04961 -2.05467 -0.35896 -2.47359 1.71916 2.65837 -0.50830 -0.52377 2.59276 -1.01445 2.07256 -3.06731 0.01971 1.06112 -2.13505 -0.10907 3.05919 3.08554 -0.02940 -3.08234 0.05749 0.00778 -3.13558 0.62374 2.65918 -1.42298 2.62901 -1.61873 0.58230 -1.44559 0.58985 2.79087 -3.08619 0.05110 0.03016 -3.11573 0.01267 -3.13304 -3.12709 0.01038 -0.00851 3.12816 3.13751 -0.00901 -0.01233 3.13422 3.13340 -0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000339 0.000056 0.008350 0.002288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.289924e-07 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 1 1 2 2 3 4 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 6 8 6 9 5 5 10 7 15 10 11 9 16 17 18 19 12 13 20 14 21 14 22 23 1.4778 1.4827 1.4762 1.488 1.2901 1.2897 1.4892 1.5355 1.099 1.4217 1.4141 1.5384 1.0999 1.1078 1.1024 1.1055 1.412 1.4133 1.0934 1.4092 1.0934 1.413 1.0952 1.0946 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 6 6 3 3 4 1 1 1 2 2 7 6 6 10 1 1 1 9 9 16 2 2 2 8 8 18 5 5 7 7 7 13 10 10 14 11 11 14 12 12 13 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 4 10 10 2 7 15 7 15 15 10 11 11 9 16 17 16 17 17 8 18 19 18 19 19 7 12 12 13 20 20 14 21 21 14 22 22 13 23 23 105.0706 107.5075 123.9467 117.6385 118.3702 106.7659 110.6731 106.3667 109.8163 110.3259 112.6815 122.8507 120.0838 116.9978 102.173 106.6781 110.7584 114.3872 111.9654 110.4387 103.4277 107.5767 109.1694 114.2115 111.7163 110.3419 121.7068 115.9661 122.311 121.5051 117.4556 121.0393 119.3901 118.9514 121.658 120.2344 119.6474 120.1178 119.5366 119.8639 120.5988 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 8 8 8 6 6 6 9 9 9 6 6 6 3 3 4 4 1 1 2 2 15 15 6 6 11 11 6 6 10 10 1 1 1 16 16 16 17 17 17 5 5 7 7 7 7 20 20 10 10 21 21 11 11 22 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 8 8 8 6 6 6 9 9 9 10 10 10 10 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 7 15 9 16 17 1 7 15 8 18 19 7 12 7 12 10 11 10 11 10 11 5 12 5 12 13 20 13 20 2 18 19 2 18 19 2 18 19 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 25.7903 -93.6885 143.6028 -37.9413 -158.3109 81.4636 -2.4576 117.5739 -117.6357 -20.7404 -141.9324 98.3205 152.418 -29.0084 -29.9147 148.6589 -58.2709 118.6445 -175.8963 1.019 60.6838 -122.4008 -6.1984 175.3189 176.7971 -1.6856 -176.6234 3.3088 0.4685 -179.5993 35.9004 152.5008 -81.3879 150.7446 -92.655 33.4563 -82.6521 33.9483 160.0596 -176.8475 2.8962 1.7167 -178.5396 0.6944 -179.534 -179.2353 0.5362 -0.4839 179.2078 179.7796 -0.5287 -0.6887 179.6219 179.5409 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 186.10059999999993 AuxInfo=1/0/N:13,14,11,12,8,9,7,10,6,5,3,4,1,2/E:(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s5s7;s7;s10;s11;s12s13;s6;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295327 0.000000 4.023846 5.503358 0.000000 3.134915 4.151160 2.162815 0.000000 3.211882 4.400459 1.218367 1.219524 0.000000 1.434037 1.435258 4.085731 2.793974 2.991206 0.000000 2.422243 2.440926 3.539593 2.883692 2.529299 1.523462 0.000000 1.449519 2.375664 5.278734 4.568974 4.538118 2.346845 3.201427 0.000000 2.363430 1.453175 6.139803 5.084615 5.191042 2.358451 3.275583 1.533586 0.000000 3.103391 3.758029 2.313012 2.321431 1.487182 2.556725 1.405107 4.142769 4.549791 0.000000 3.436152 2.749100 4.690087 4.236147 3.792257 2.533484 1.400464 3.723254 3.416616 2.409651 0.000000 4.374649 4.883945 2.768745 3.486255 2.464048 3.849942 2.446708 5.234098 5.605768 1.403916 2.797786 0.000000 4.615719 4.144678 4.934256 4.964775 4.268963 3.824914 2.432473 4.909879 4.726431 2.783830 1.397401 2.418245 0.000000 4.996474 5.034792 4.146161 4.668297 3.753849 4.341919 2.818990 5.554156 5.675362 2.418500 2.424970 1.395283 1.399158 0.000000 2.062054 2.065612 4.044392 2.252045 2.887738 1.113311 2.223858 3.195381 3.177523 2.886736 3.348980 4.243462 4.558656 4.921062 0.000000 2.024632 3.175700 5.811363 5.070946 5.163298 3.160244 4.191641 1.102860 2.232325 5.015108 4.815782 6.159619 6.001004 6.584298 3.780451 0.000000 2.070350 3.086548 5.238025 4.965269 4.658911 2.933620 3.291928 1.101909 2.221674 4.096797 3.609489 4.961027 4.572860 5.163343 3.917543 1.813487 0.000000 3.180131 2.062228 6.648119 5.793272 5.731792 3.036759 3.520260 2.224126 1.100736 4.841105 3.216893 5.681158 4.374296 5.484996 3.975245 3.009102 2.434424 0.000000 3.055367 2.034592 6.976414 5.717259 6.000966 3.100646 4.236173 2.226907 1.103193 5.500815 4.418562 6.626349 5.752388 6.729220 3.658862 2.451203 3.066560 1.812083 0.000000 3.636465 2.330380 5.644687 4.942636 4.677065 2.716692 2.154088 3.589077 2.869510 3.399771 1.094213 3.891923 2.166417 3.418042 3.575034 4.663356 3.582515 2.463690 3.776988 0.000000 5.113147 5.867429 2.497546 3.751155 2.648312 4.722090 3.433332 6.067774 6.581527 2.167432 3.892564 1.094894 3.415892 2.168798 4.985044 6.913665 5.768540 6.711338 7.589183 4.986715 0.000000 5.488825 4.750774 6.003784 6.032889 5.359693 4.691442 3.417600 5.576404 5.216525 3.874921 2.158689 3.406855 1.091181 2.161404 5.462766 6.674417 5.179250 4.656997 6.198149 2.492257 4.318376 0.000000 6.048774 6.091544 4.823044 5.594272 4.619866 5.432076 3.909309 6.559639 6.689198 3.408262 3.413712 2.156960 2.164143 1.090358 5.995946 7.584716 6.080934 6.414625 7.751404 4.319743 2.497171 2.492827 0.000000 0.9956076 0.6360121 0.4427889 -10.00849 -9.97240 -9.96423 -9.96315 -9.94315 -9.93683 -9.93236 -9.93159 -9.92914 -1.17576 -1.02040 -1.00570 -0.92442 -0.82638 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1.46380 1.59539 1.74913 1.75231 1.81088 22.24988 22.46088 22.50671 22.55382 22.56813 22.57377 22.65213 22.67974 22.77641 31.32554 41.47292 41.53070 41.54933 41.58137 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80034 -18.79993 -18.78060 -18.78016 -14.22380 -10.00849 -9.97240 -9.96423 -9.96315 -9.94315 -9.93683 -9.93236 -9.93159 -9.92914 -1.17576 -1.02040 -1.00570 -0.92442 -0.82638 -0.74780 -0.73783 -0.70110 -0.64752 -0.60319 -0.59276 -0.56143 -0.54253 -0.50269 -0.50138 -0.47953 -0.46823 -0.45536 -0.44985 -0.43565 -0.42423 -0.41697 -0.40602 -0.38854 -0.37381 -0.35703 -0.35174 -0.33840 -0.31539 -0.29025 -0.27858 -0.26888 -0.26168 -0.25751 -0.24098 -0.22645 -0.21850 -0.12051 -0.06413 -0.05196 0.02612 0.05928 0.06529 0.07772 0.08658 0.09787 0.11651 0.12055 0.12447 0.13362 0.14310 0.14853 0.16623 0.17833 0.18594 0.20062 0.20851 0.21224 0.23055 0.23729 0.24016 0.24967 0.25263 0.26220 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0.32270 0.75545 0.09114 0.51651 0.12867 -2.93434 -0.90622 -0.12630 -1.40120 1.55791 -0.63624 -1.82430 0.13223 2.37946 0.14465 0.10871 -0.18452 -0.36257 -0.08858 0.01640 0.08906 -0.02084 0.06911 -0.06615 -0.00812 0.07008 -0.02608 -0.05708 -0.00545 0.01391 0.00103 0.03686 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 H 1S 2S 16 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 H 1S|2S|16 H 1S|2S|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 1.13235 0.85935 0.94685 0.89352 1.17037 1.15309 1.10989 0.35412 0.36157 0.26156 1.13233 0.85937 0.94264 0.90558 1.09126 1.20177 1.14447 0.26405 0.37369 0.35439 1.13261 0.85892 0.98339 0.90823 1.02835 1.21066 1.10789 0.29526 0.33231 0.31153 1.13260 0.85892 0.98253 0.91175 1.04425 1.33387 0.97184 0.29165 0.41046 0.23510 1.15950 0.83054 0.89941 0.57292 0.97886 1.02882 0.97376 0.19756 0.18608 0.13911 1.17452 0.81388 0.76135 0.59072 0.82636 0.78867 0.89062 0.02707 0.13000 0.15355 1.17436 0.81383 0.76250 0.36855 0.90109 0.92413 0.78251 -0.10016 -0.11382 0.17284 1.17439 0.81419 0.75231 0.59257 0.85210 0.86098 0.89390 0.13957 0.11943 0.11532 1.17440 0.81417 0.75141 0.59862 0.87603 0.94180 0.78639 0.15718 0.14329 0.09632 1.17434 0.81382 0.76330 0.39811 0.94940 0.78332 0.85701 -0.09333 -0.00253 0.16325 1.17436 0.81401 0.75367 0.55379 0.93675 0.91988 0.77324 0.11319 0.07606 0.21295 1.17436 0.81402 0.75622 0.54708 0.92122 0.93976 0.76426 0.13907 0.08768 0.20096 1.17440 0.81409 0.75830 0.52449 0.90690 0.94707 0.76158 -0.01386 0.15039 0.21098 1.17438 0.81413 0.75653 0.52522 0.93047 0.91498 0.77775 0.10805 -0.01392 0.22512 0.50614 0.20003 0.51404 0.24399 0.51741 0.26191 0.51826 0.26307 0.51566 0.24527 0.51110 0.21784 0.50846 0.21762 0.51674 0.24281 0.51620 0.23935 -0.8439 4.9988 -2.4561 5.6332 -66.6020 -86.7662 -83.7337 4.1624 3.9961 -2.2542 12.4320 -7.7323 -4.6998 4.1624 3.9961 -2.2542 -1.2634 51.2747 -22.4193 -0.9738 14.9944 -25.5597 3.5415 -2.2269 -17.1862 -2.0730 -1605.3118 -1126.9357 -311.4608 74.9672 32.6218 108.8027 69.4580 32.3540 77.5934 -496.7611 -364.5497 -255.4953 -0.8193 5.4447 28.2560 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:13,14,11,12,8,9,7,10,6,5,3,4,1,2/E:(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s5s7;s7;s10;s11;s12s13;s6;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371045 0.000000 4.049973 5.666347 0.000000 2.962952 4.255747 2.277291 0.000000 3.132073 4.488845 1.290113 1.289717 0.000000 1.477846 1.476213 4.231886 2.811978 3.040581 0.000000 2.478698 2.464498 3.640943 2.913696 2.542563 1.535480 0.000000 1.482731 2.375694 5.228119 4.419275 4.411360 2.349896 3.188188 0.000000 2.350950 1.488034 6.239211 5.016405 5.211122 2.390626 3.460275 1.538353 0.000000 3.098617 3.813718 2.380043 2.388795 1.489201 2.597587 1.421743 4.056539 4.678600 0.000000 3.561231 2.749843 4.774998 4.287126 3.805581 2.556236 1.414133 3.786087 3.757904 2.417958 0.000000 4.395895 4.936556 2.775237 3.572105 2.460239 3.900382 2.482168 5.155602 5.799432 1.411995 2.819450 0.000000 4.738128 4.158084 4.994933 5.045315 4.285261 3.867018 2.466980 4.950955 5.082365 2.798795 1.413293 2.438434 0.000000 5.079362 5.074043 4.172826 4.763492 3.765179 4.397605 2.863877 5.536566 5.968674 2.435717 2.450558 1.409237 1.413036 0.000000 2.075390 2.124663 4.269347 2.357725 3.018585 1.099032 2.206133 3.211618 3.122282 2.953716 3.312739 4.308961 4.555269 4.960581 0.000000 2.084331 3.330904 5.689657 4.954762 5.019198 3.271820 4.193693 1.099922 2.230172 4.901030 4.868524 6.005806 5.988399 6.485076 3.966317 0.000000 2.142416 2.837593 5.160065 4.779219 4.466706 2.788613 3.083652 1.107765 2.206474 3.864585 3.414224 4.720598 4.366799 4.938386 3.812283 1.813271 0.000000 3.316774 2.102423 7.035102 5.972735 6.036205 3.247502 4.020281 2.229954 1.102370 5.303374 3.941230 6.258954 5.150234 6.195130 4.062945 2.843200 2.477028 0.000000 2.795985 2.125240 6.807177 5.344010 5.764367 2.960635 4.282011 2.201618 1.105482 5.446710 4.721835 6.670384 6.089866 6.945137 3.375378 2.471647 3.109953 1.812338 0.000000 3.775264 2.289551 5.730851 4.972484 4.684546 2.712505 2.149637 3.705662 3.273792 3.402421 1.093355 3.912691 2.187772 3.447256 3.493873 4.797391 3.421851 3.247661 4.221139 0.000000 5.088743 5.914618 2.435494 3.821403 2.621913 4.759644 3.457463 5.944478 6.725323 2.164203 3.912289 1.093355 3.441878 2.190604 5.054838 6.693154 5.520824 7.240143 7.553725 5.005331 0.000000 5.631360 4.748546 6.065938 6.116506 5.380121 4.729964 3.451470 5.648732 5.618959 3.893918 2.174445 3.432945 1.095210 2.179274 5.444278 6.689278 4.995758 5.486497 6.645729 2.518874 4.354687 0.000000 6.135331 6.131941 4.829615 5.696180 4.631560 5.492007 3.958471 6.543352 6.999962 3.428971 3.445553 2.172620 2.183900 1.094594 6.040286 7.465754 5.865598 7.155940 7.999829 4.358580 2.528210 2.519770 0.000000 0.9720069 0.6218728 0.4310388 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4935 LenP2D= 17133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.83D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.701369451547 -702.808955531108 -0.107586079561 -702.978828694534 -0.169873163427 -702.994799809830 -0.015971115296 -703.001371514645 -0.006571704815 -703.004541073347 -0.003169558702 -703.006396557871 -0.001855484524 -703.006466607209 -0.000070049338 -703.006469283583 -0.000002676374 -703.006517200455 -0.000047916872 -703.006517412223 -0.000000211769 -703.006517457652 -0.000000045429 -703.006517502852 -0.000000045200 -703.006517544719 -0.000000041867 -703.006517545249 -0.000000000530 -703.006517545332 -0.000000000083 -703.006517545330 0.000000000003 -703.006517545 17 7.008174029582e+02 -3.468307627603e+03 1.152899143593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32026862e-01 1.96669673e+00 -9.66304007e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004148934 -0.028279334 0.000073785 0.001310333 0.009184367 0.019621016 0.055496525 -0.055960564 -0.055371013 -0.052015771 -0.028404948 0.075245191 -0.001480417 0.070332349 -0.017822023 0.005852944 -0.002231361 0.019060746 -0.005350548 -0.006773092 0.010402206 -0.003171901 -0.006117221 -0.013240121 -0.011758922 0.010067839 0.003065393 0.005072322 0.008675252 -0.005127404 -0.007286496 0.006202000 -0.000035831 0.007419036 -0.011861510 -0.000902603 0.000956576 0.011253496 -0.003062323 0.008833809 0.004607731 -0.003510831 0.004069660 0.005810584 -0.007965434 -0.002612614 0.005321508 -0.003609928 -0.004032246 0.004826869 -0.004114290 -0.004581605 0.001116058 -0.006921743 -0.002806603 0.000616478 -0.006436324 0.000089583 -0.001356355 0.001237987 -0.001085784 -0.000661546 0.000536457 0.000140119 0.002743040 -0.000534115 0.002793068 0.000888359 -0.000588798 0.075245191 0.019813430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -703.026842061979 -703.027428057195 -0.000585995216 -703.027406226625 0.000021830570 -703.027433324204 -0.000027097579 -703.027438146997 -0.000004822793 -703.027441017035 -0.000002870038 -703.027394909493 0.000046107542 -703.027395027154 -0.000000117661 -703.027394893371 0.000000133783 -703.027395017890 -0.000000124519 -703.027395096358 -0.000000078468 -703.027395097275 -0.000000000917 -703.027395097352 -0.000000000077 -703.027395097363 -0.000000000011 -703.027395097356 0.000000000008 -703.027395097 15 6.998796510526e+02 -3.442435006264e+03 1.140735766378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801656 -18.801296 -18.786913 -18.785284 -14.211640 -10.012444 -9.981293 -9.965407 -9.964287 -9.951091 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0.854362 0.855603 0.872849 0.890705 0.896316 0.923301 0.940570 0.943276 0.980214 0.982317 1.008267 1.038383 1.061746 1.070272 1.086806 1.119276 1.151149 1.158840 1.207598 1.239470 1.278172 1.318335 1.376612 1.457677 1.556559 1.664562 1.718448 1.803803 22.257297 22.457006 22.502621 22.550313 22.562938 22.572155 22.640686 22.664711 22.753287 31.335369 41.450828 41.502797 41.541697 41.548159 29.116516 29.116802 29.117398 29.117484 22.046971 15.959623 15.953961 15.958860 15.958111 15.953827 15.954071 15.955570 15.955738 15.954262 2.500105 2.255514 2.823204 2.783895 1.587206 1.771775 1.649557 1.681160 1.978133 1.700451 1.642418 1.628900 1.863398 1.932243 1.308982 1.629392 1.636744 1.973675 1.476957 1.815144 1.524989 1.475786 1.506641 1.468766 1.320752 1.397971 1.194548 1.448667 1.881996 2.439470 2.419088 1.439405 2.017580 1.656269 2.392418 2.254446 2.342985 2.508295 1.514300 1.760228 2.078297 2.136800 2.610784 1.999209 1.239356 1.215545 2.108066 1.235827 2.062921 1.748617 1.552662 1.540574 1.801852 1.743933 1.534080 1.763784 1.715046 2.727185 1.673070 1.770033 1.430037 1.219653 1.450963 1.353875 1.556757 1.599122 1.942663 1.747394 1.843420 1.648742 2.009228 1.884125 1.777835 2.038316 1.625538 2.192908 1.950473 1.843103 1.718677 2.141859 1.970741 1.830577 1.763619 2.023927 1.992855 1.790159 2.379438 2.115408 2.352109 2.160637 3.242978 2.193376 2.227906 1.906290 2.559409 2.650604 2.520919 2.438445 2.359711 2.435395 2.593720 2.432756 2.668535 2.869917 2.920824 2.692739 2.659709 2.891860 2.919934 2.947224 2.888814 2.806231 2.996782 2.941712 2.650038 3.052675 2.746427 2.722949 2.702272 2.805323 2.813851 2.697992 2.857535 3.359914 3.424893 2.951214 4.946132 5.216005 5.345539 5.209577 57.409437 57.406275 57.409464 57.400463 57.391638 57.390954 57.396620 57.397479 57.383592 80.066944 105.851803 105.844927 105.841920 105.842880 6.998796510526D+02 PT2034.700S Sat Mar 3 06:21:23 2018 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 O O O O N C C C C C 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142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80166 -18.80130 -18.78691 -18.78528 -14.21164 -10.01244 -9.98129 -9.96541 -9.96429 -9.95109 -9.94080 -9.93779 -9.93706 -9.93179 -1.11094 -0.99880 -0.95538 -0.91090 -0.82115 -0.74280 -0.73359 -0.69641 -0.64667 -0.60282 -0.58586 -0.55908 -0.54169 -0.49650 -0.47567 -0.47118 -0.46057 -0.45214 -0.45017 -0.43114 -0.41966 -0.40894 -0.39713 -0.39172 -0.37389 -0.35539 -0.34910 -0.33943 -0.31355 -0.29207 -0.26880 -0.26527 -0.25771 -0.25517 -0.23828 -0.23300 -0.22317 -0.13659 -0.06891 -0.05711 0.02607 0.04350 0.05300 0.06692 0.08944 0.09654 0.10100 0.11511 0.11992 0.13237 0.13339 0.14348 0.14917 0.15579 0.16481 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 H 1S|2S|16 H 1S|2S|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 1.13249 0.85923 0.95573 0.91433 1.19563 1.10883 1.08032 0.39402 0.34479 0.26009 1.13242 0.85931 0.94709 0.92114 1.03830 1.15095 1.21098 0.25469 0.37156 0.40822 1.13277 0.85882 0.99180 0.93191 1.01514 1.18676 1.08232 0.31373 0.35179 0.33377 1.13276 0.85881 0.99174 0.93457 1.01299 1.32761 0.94513 0.29589 0.43047 0.26188 1.15967 0.83047 0.89406 0.65728 0.95404 1.00125 0.94954 0.19606 0.17303 0.16059 1.17459 0.81385 0.76015 0.60925 0.81833 0.74741 0.90964 0.01418 0.10534 0.16278 1.17440 0.81386 0.76144 0.39530 0.88824 0.91895 0.77846 -0.10890 -0.08793 0.17217 1.17442 0.81418 0.75028 0.60849 0.86033 0.86480 0.86534 0.14754 0.13926 0.10196 1.17444 0.81419 0.75127 0.60261 0.82881 0.94007 0.81256 0.10242 0.16915 0.10822 1.17439 0.81385 0.76315 0.41982 0.94103 0.77106 0.85690 -0.08965 -0.03638 0.15607 1.17439 0.81401 0.75478 0.56763 0.92996 0.91876 0.76315 0.11592 0.09430 0.21099 1.17439 0.81402 0.75687 0.55912 0.91008 0.94163 0.76154 0.13757 0.08999 0.19928 1.17443 0.81411 0.75877 0.53352 0.89466 0.94447 0.75824 -0.00340 0.13977 0.20609 1.17441 0.81414 0.75641 0.53988 0.92314 0.90873 0.77450 0.11458 -0.01779 0.22621 0.51208 0.20141 0.51274 0.24364 0.51389 0.26873 0.51354 0.26115 0.51427 0.25746 0.50836 0.20300 0.50734 0.21215 0.51437 0.24685 0.51391 0.24298 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 O O O O N C C C C C C C C C H H H H H H H H H -0.245464 -0.294670 -0.198820 -0.191850 0.024005 -0.115532 0.294011 -0.326594 -0.303750 0.229783 -0.343905 -0.344485 -0.220664 -0.214213 0.286512 0.243622 0.217380 0.225317 0.228265 0.288645 0.280515 0.238782 0.243109 0.00000 -3.55416609e-01 2.00621885e+00 -9.69166390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9034 5.0993 -2.4634 5.7347 -65.4189 -88.7445 -82.2999 5.0139 3.7572 -1.8740 13.4022 -9.9234 -3.4788 5.0139 3.7572 -1.8740 -4.9504 50.9212 -19.4965 2.3915 13.9635 -28.4742 0.6952 -3.6292 -18.5245 -2.0228 -1645.7158 -1157.5175 -306.8375 66.6186 46.9495 107.0620 60.5723 45.3724 67.6978 -510.8554 -364.2264 -258.4970 -8.2989 15.9619 25.7955 0 -703.0273951 3.961E-9 1.148E-4 9.9642291,-7.3778348,-2.5863943,3.7276791,2.7933595,-1.3932589 C01 [X(C9H9N1O4)] -0.3554166 2.0062188 -0.9691664 @ -0.000116202 -0.000250263 -0.000327331 0.000170810 -0.000263287 -0.000008892 -0.000021702 -0.000001360 -0.000000063 0.000093180 0.000103246 -0.000146835 -0.000101172 0.000019186 0.000182009 0.000006935 0.000576213 0.000252740 0.000032929 0.000029732 -0.000034991 0.000082332 -0.000138115 0.000151142 -0.000087556 0.000098702 -0.000044359 -0.000043176 -0.000209746 0.000026173 -0.000068963 -0.000047315 0.000046548 -0.000000817 0.000075100 0.000013993 0.000009565 0.000025841 -0.000023285 0.000007729 -0.000022368 0.000015721 -0.000013476 -0.000017098 0.000005911 -0.000009445 0.000022566 -0.000007447 0.000001433 0.000046257 -0.000004249 0.000024045 -0.000028763 -0.000044938 0.000033553 -0.000007187 0.000000090 -0.000009347 0.000009535 -0.000045582 0.000000216 -0.000015282 0.000001999 0.000012324 -0.000001803 0.000006299 -0.000003193 -0.000003794 -0.000014653 186.10059999999993 AuxInfo=1/0/N:13,14,11,12,8,9,7,10,6,5,3,4,1,2/E:(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s5s7;s7;s10;s11;s12s13;s6;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000266960 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:13,14,11,12,8,9,7,10,6,5,3,4,1,2/E:(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s5s7;s7;s10;s11;s12s13;s6;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4794.inp" -scrdir="/scratch/" chk=000266960-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 000266960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000610 0.000132 0.028113 0.007669 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.292340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.7922101804 158 372 158 51 51 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 23 23 23 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 0 186.10059999999993 AuxInfo=1/0/N:13,14,11,12,8,9,7,10,6,5,3,4,1,2/E:(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s5s7;s7;s10;s11;s12s13;s6;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371046 0.000000 4.049973 5.666347 0.000000 2.962951 4.255747 2.277291 0.000000 3.132073 4.488846 1.290113 1.289717 0.000000 1.477845 1.476214 4.231885 2.811977 3.040581 0.000000 2.478698 2.464498 3.640943 2.913695 2.542563 1.535480 0.000000 1.482732 2.375695 5.228119 4.419275 4.411361 2.349896 3.188187 0.000000 2.350950 1.488034 6.239211 5.016404 5.211122 2.390626 3.460275 1.538353 0.000000 3.098617 3.813719 2.380043 2.388795 1.489201 2.597587 1.421743 4.056539 4.678601 0.000000 3.561231 2.749843 4.774998 4.287125 3.805581 2.556236 1.414134 3.786087 3.757905 2.417958 0.000000 4.395896 4.936557 2.775237 3.572105 2.460239 3.900382 2.482168 5.155602 5.799432 1.411995 2.819451 0.000000 4.738127 4.158084 4.994932 5.045314 4.285260 3.867018 2.466980 4.950955 5.082365 2.798795 1.413293 2.438434 0.000000 5.079362 5.074043 4.172826 4.763492 3.765179 4.397605 2.863877 5.536566 5.968674 2.435717 2.450557 1.409237 1.413035 0.000000 2.075390 2.124663 4.269346 2.357724 3.018585 1.099032 2.206134 3.211618 3.122282 2.953716 3.312739 4.308961 4.555269 4.960581 0.000000 2.084331 3.330905 5.689657 4.954761 5.019198 3.271819 4.193693 1.099922 2.230173 4.901030 4.868524 6.005807 5.988399 6.485075 3.966316 0.000000 2.142416 2.837594 5.160065 4.779219 4.466706 2.788613 3.083651 1.107765 2.206474 3.864585 3.414225 4.720599 4.366799 4.938386 3.812284 1.813271 0.000000 3.316773 2.102423 7.035101 5.972734 6.036205 3.247502 4.020280 2.229953 1.102370 5.303373 3.941230 6.258954 5.150234 6.195129 4.062946 2.843200 2.477028 0.000000 2.795985 2.125240 6.807177 5.344010 5.764368 2.960635 4.282011 2.201618 1.105481 5.446710 4.721834 6.670384 6.089865 6.945137 3.375378 2.471647 3.109954 1.812337 0.000000 3.775263 2.289551 5.730851 4.972483 4.684546 2.712506 2.149637 3.705662 3.273793 3.402420 1.093355 3.912691 2.187772 3.447255 3.493873 4.797391 3.421851 3.247661 4.221139 0.000000 5.088742 5.914618 2.435494 3.821402 2.621912 4.759643 3.457463 5.944478 6.725323 2.164202 3.912289 1.093355 3.441877 2.190604 5.054837 6.693153 5.520824 7.240142 7.553725 5.005331 0.000000 5.631359 4.748545 6.065937 6.116505 5.380120 4.729964 3.451469 5.648732 5.618959 3.893917 2.174444 3.432945 1.095210 2.179273 5.444278 6.689277 4.995758 5.486496 6.645728 2.518873 4.354687 0.000000 6.135332 6.131941 4.829615 5.696180 4.631560 5.492008 3.958472 6.543352 6.999963 3.428971 3.445553 2.172620 2.183900 1.094595 6.040287 7.465754 5.865598 7.155940 7.999829 4.358580 2.528210 2.519770 0.000000 C9H9NO4 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 0 186.10059999999993 AuxInfo=1/0/N:13,14,11,12,8,9,7,10,6,5,3,4,1,2/E:(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s5s7;s7;s10;s11;s12s13;s6;s8;s8;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9720071 0.6218728 0.4310388 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= 5253 NPrTT= 27349 LenC2= 4935 LenP2D= 17133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.83D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.708341254938 -702.814812231146 -0.106470976208 -702.995661546780 -0.180849315634 -703.015028373592 -0.019366826811 -703.026054972935 -0.011026599343 -703.027139240859 -0.001084267924 -703.027231071883 -0.000091831024 -703.027318788013 -0.000087716130 -703.027329826207 -0.000011038194 -703.027415992208 -0.000086166000 -703.027416085385 -0.000000093177 -703.027416117568 -0.000000032184 -703.027416078388 0.000000039180 -703.027416193643 -0.000000115254 -703.027416194335 -0.000000000693 -703.027416194372 -0.000000000036 -703.027416194386 -0.000000000014 -703.027416194 17 6.998796284674e+02 -3.442435075623e+03 1.140735820781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 3.30D+02 1.09D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 3.05D+02 5.67D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 7.38D-01 9.55D-02. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 5.64D-04 3.35D-03. 57 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.00D-07 2.85D-05. 7 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 9.66D-12 2.54D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.56D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 342 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.642 -2.533 133.982 -12.492 2.022 74.049 262.233 1.590 281.071 -68.972 8.137 158.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT952.500S Sat Mar 3 06:25:33 2018 -18.80165 -18.80130 -18.78693 -18.78528 -14.21164 -10.01245 -9.98130 -9.96540 -9.96429 -9.95109 -9.94080 -9.93779 -9.93706 -9.93179 -1.11094 -0.99881 -0.95538 -0.91090 -0.82115 -0.74280 -0.73359 -0.69641 -0.64667 -0.60282 -0.58586 -0.55908 -0.54169 -0.49650 -0.47567 -0.47118 -0.46058 -0.45214 -0.45017 -0.43114 -0.41966 -0.40894 -0.39712 -0.39172 -0.37389 -0.35539 -0.34910 -0.33943 -0.31355 -0.29207 -0.26880 -0.26527 -0.25770 -0.25517 -0.23828 -0.23300 -0.22317 -0.13659 -0.06891 -0.05711 0.02608 0.04350 0.05300 0.06692 0.08945 0.09655 0.10101 0.11512 0.11992 0.13236 0.13339 0.14348 0.14918 0.15579 0.16483 0.18369 0.19384 0.20183 0.20459 0.22094 0.22955 0.24038 0.24854 0.25538 0.26040 0.27305 0.28719 0.30376 0.30904 0.31882 0.32518 0.32823 0.34094 0.35001 0.35320 0.35963 0.37320 0.37925 0.39211 0.40703 0.42016 0.42803 0.44862 0.46151 0.47338 0.48220 0.49493 0.51888 0.55841 0.57073 0.58967 0.60348 0.61205 0.62280 0.64873 0.67598 0.68912 0.71948 0.73404 0.77559 0.78784 0.81374 0.85435 0.85559 0.87284 0.89069 0.89632 0.92331 0.94055 0.94328 0.98023 0.98233 1.00828 1.03838 1.06174 1.07027 1.08681 1.11929 1.15116 1.15886 1.20762 1.23948 1.27819 1.31835 1.37661 1.45769 1.55655 1.66457 1.71846 1.80380 22.25730 22.45701 22.50262 22.55031 22.56294 22.57215 22.64069 22.66471 22.75329 31.33537 41.45083 41.50279 41.54170 41.54816 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 O O O O N C C C C C C C C C H H H H H H H H H -0.245492 -0.294722 -0.198819 -0.191867 0.024051 -0.115584 0.294219 -0.326567 -0.303514 0.229662 -0.344162 -0.344451 -0.220678 -0.214178 0.286519 0.243618 0.217365 0.225272 0.228174 0.288731 0.280526 0.238794 0.243100 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 O O O O N C C C C C C C C C -0.245492 -0.294722 -0.198819 -0.191867 0.024051 0.170935 0.294219 0.134416 0.149932 0.229662 -0.055431 -0.063925 0.018117 0.028922 0.00000 6.55100906e-01 2.05270084e+00 6.68990610e-01 1.35642329e+02 -2.53301159e+00 1.33981785e+02 -1.24916418e+01 2.02222792e+00 7.40490112e+01 -8.2188 -0.0006 -0.0004 -0.0004 6.0715 8.7956 39.5890 48.1410 78.2578 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 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