Gaussian 09 GINC-KIMIK2022 CBGUSER 000263096 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:18,19,15,16,13,14,11,12,9,10,17,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.2,17.2/rA:33OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s7;s8;s5;s6;s9;s10;s11s13;s12s14;s3s4;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7862.inp" -scrdir="/scratch/" chk=000263096.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 000263096 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 18 18 18 19 19 19 7 18 8 19 5 17 6 17 7 11 8 12 9 10 13 20 14 21 15 22 16 23 15 24 16 25 26 27 28 29 30 31 32 33 1.3927 1.4531 1.3897 1.4534 1.4151 1.2493 1.4162 1.2478 1.4176 1.4083 1.4178 1.4073 1.3976 1.3979 1.3963 1.0881 1.3965 1.0886 1.3952 1.092 1.3959 1.0911 1.4007 1.0892 1.4003 1.0892 1.09 1.0897 1.0923 1.0943 1.0967 1.0967 1.0982 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 8 5 6 3 3 7 4 4 8 1 1 5 2 2 6 7 7 13 8 8 14 5 5 15 6 6 16 9 9 15 10 10 16 11 11 13 12 12 14 3 1 1 1 28 28 29 2 2 2 31 31 32 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 17 17 7 11 11 8 12 12 5 9 9 6 10 10 13 20 20 14 21 21 15 22 22 16 23 23 15 24 24 16 25 25 13 26 26 14 27 27 4 28 29 30 29 30 30 31 32 33 32 33 33 114.279 114.2554 128.5879 129.1646 124.2248 117.1678 118.6074 123.7759 117.3617 118.8383 117.7062 120.7025 121.4126 118.4645 120.1438 121.1749 119.003 119.7693 121.222 119.1027 119.528 121.3607 119.8177 119.296 120.886 119.7356 119.4642 120.8001 120.3179 119.7974 119.8844 120.3334 119.7679 119.8983 120.8353 119.4575 119.7072 120.8103 119.4624 119.7271 163.0535 110.3043 109.8465 102.0888 111.72 111.5008 110.9769 101.8943 109.6986 110.6454 110.799 111.4343 111.9308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 18 18 7 7 7 19 19 8 8 8 17 17 5 17 17 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 1 1 5 5 2 2 6 6 7 7 20 20 8 8 21 21 5 5 22 22 6 6 23 23 9 9 24 24 10 10 25 25 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 7 7 18 18 18 8 8 19 19 19 5 5 17 6 6 17 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 5 9 28 29 30 6 10 31 32 33 7 11 4 8 12 3 1 9 1 9 15 22 15 22 2 10 2 10 16 23 16 23 13 20 13 20 14 21 14 21 15 24 15 24 16 25 16 25 13 26 13 26 14 27 14 27 11 26 11 26 12 27 12 27 107.7535 -77.0364 61.8938 -61.6828 -179.4923 -100.1982 85.0872 -175.3805 67.1776 -56.7968 3.8054 -176.2135 -131.9368 -14.2094 167.5995 -138.4629 -5.8082 179.0177 174.2109 -0.9631 -179.219 0.5792 0.7632 -179.4386 8.0357 -177.3066 -173.7983 0.8594 177.6987 -2.2753 -0.5848 179.4411 -174.3906 4.7495 0.64 179.78 173.8929 -5.053 -0.676 -179.6219 -0.1163 179.7086 -179.2434 0.5815 0.2197 -179.5537 179.1456 -0.6277 -0.2651 179.7799 179.94 -0.015 0.1467 179.9966 -179.8796 -0.0297 -0.0679 179.887 -179.8927 0.0622 0.042 -179.8075 179.815 -0.0344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 9021 LenP2D= 29430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.38D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00441 0.00524 0.00783 0.01265 0.01361 0.01548 0.01860 0.01893 0.01928 0.01984 0.02054 0.02061 0.02084 0.02098 0.02101 0.02107 0.02114 0.02121 0.02121 0.02135 0.02172 0.02215 0.02299 0.02513 0.02643 0.04903 0.09484 0.10006 0.10225 0.10575 0.10754 0.15677 0.15760 0.15985 0.15997 0.16000 0.16005 0.16010 0.16035 0.16046 0.16100 0.16223 0.16466 0.16490 0.17759 0.21968 0.21983 0.22437 0.22476 0.24372 0.24503 0.24664 0.25003 0.25187 0.25728 0.26244 0.27512 0.28891 0.30404 0.33888 0.34060 0.34088 0.34382 0.34541 0.34596 0.34690 0.34812 0.34849 0.34896 0.34910 0.34965 0.35155 0.35392 0.38635 0.39457 0.40601 0.41285 0.41680 0.42106 0.43436 0.44002 0.44584 0.45161 0.45523 0.45696 0.46000 0.46259 0.46401 0.47715 0.51090 0.52322 0.83772 0.83979 RFO step: Lambda=-8.85813671D-08. 1 2 3 0.00149755 0.00000161 0.00000000 0.00000054 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.64532 2.76604 2.64527 2.76621 2.64093 2.34614 2.64142 2.34669 2.71069 2.67375 2.71041 2.67379 2.66962 2.66961 2.67471 2.06806 2.67467 2.06824 2.66810 2.06778 2.66815 2.06777 2.66856 2.06991 2.66847 2.06991 2.06872 2.06869 2.09269 2.09242 2.07787 2.07785 2.09255 2.09237 2.05809 2.05845 2.42168 2.41817 2.12885 2.08039 2.07395 2.12836 2.08069 2.07413 2.00289 2.18147 2.09883 2.00293 2.18165 2.09860 2.09285 2.10187 2.08847 2.09299 2.10220 2.08800 2.10973 2.05517 2.11828 2.10976 2.05503 2.11840 2.09898 2.08472 2.09949 2.09907 2.08457 2.09954 2.09204 2.09138 2.09977 2.09183 2.09146 2.09990 2.91222 1.94104 1.93981 1.83341 1.91427 1.91707 1.91682 1.83314 1.94109 1.93986 1.91676 1.91704 1.91451 3.13092 -0.00853 1.07125 -1.06692 -3.13896 3.12853 -0.00973 -3.13173 1.07898 -1.05957 0.05433 -3.08853 -2.38748 0.05280 -3.09105 -2.39826 0.00165 3.14121 -3.13869 0.00088 -3.14074 -0.00021 -0.00036 3.14016 0.00252 3.14095 -3.13681 0.00161 -3.13954 0.00014 -0.00014 3.13954 3.13891 -0.00068 -0.00043 -3.14003 3.13660 -0.00305 -0.00148 -3.14113 -0.00053 -3.14046 3.13908 -0.00085 -0.00013 -3.13988 3.13954 -0.00021 -0.00059 3.14057 -3.14108 0.00008 -0.00146 3.13988 -3.14107 0.00027 0.00104 -3.14011 3.14095 -0.00020 0.00160 -3.13974 3.14133 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 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0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00002 -0.00006 0.00013 0.00020 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00005 -0.00003 -0.00003 -0.00001 0.00004 0.00001 -0.00005 0.00004 -0.00003 0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00005 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00005 0.00090 -0.00001 0.00006 -0.00007 0.00000 -0.00005 0.00007 0.00010 0.00006 0.00004 0.00008 -0.00002 -0.00023 -0.00095 -0.00125 0.00120 0.00116 0.00109 -0.00040 -0.00041 0.00040 0.00022 0.00045 -0.00018 -0.00024 0.00011 -0.00142 -0.00136 0.00250 -0.00060 -0.00031 -0.00053 -0.00025 0.00022 0.00003 0.00016 -0.00003 -0.00010 -0.00009 -0.00017 -0.00016 -0.00006 -0.00006 0.00000 0.00001 0.00050 0.00038 0.00019 0.00006 0.00007 0.00027 0.00005 0.00026 -0.00003 -0.00001 0.00009 0.00011 0.00021 0.00002 0.00001 -0.00018 -0.00001 0.00002 0.00019 0.00022 0.00026 0.00013 0.00025 0.00013 -0.00006 -0.00009 -0.00008 -0.00011 -0.00037 -0.00024 -0.00018 -0.00005 2.64529 2.76600 2.64528 2.76614 2.64098 2.34611 2.64138 2.34665 2.71068 2.67373 2.71048 2.67378 2.66965 2.66957 2.67471 2.06806 2.67472 2.06825 2.66811 2.06779 2.66816 2.06778 2.66858 2.06991 2.66847 2.06991 2.06873 2.06870 2.09273 2.09243 2.07786 2.07784 2.09260 2.09237 2.05811 2.05839 2.42181 2.41838 2.12881 2.08040 2.07398 2.12836 2.08071 2.07411 2.00286 2.18152 2.09880 2.00290 2.18164 2.09864 2.09286 2.10181 2.08851 2.09295 2.10223 2.08800 2.10972 2.05520 2.11826 2.10975 2.05508 2.11835 2.09898 2.08474 2.09947 2.09907 2.08463 2.09948 2.09203 2.09139 2.09977 2.09184 2.09149 2.09985 2.91312 1.94103 1.93987 1.83334 1.91428 1.91702 1.91690 1.83324 1.94115 1.93990 1.91684 1.91702 1.91428 3.12997 -0.00978 1.07245 -1.06576 -3.13788 3.12813 -0.01014 -3.13133 1.07920 -1.05912 0.05415 -3.08877 -2.38737 0.05138 -3.09241 -2.39577 0.00105 3.14090 -3.13922 0.00063 -3.14051 -0.00018 -0.00020 3.14013 0.00242 3.14086 -3.13698 0.00146 -3.13960 0.00009 -0.00014 3.13955 3.13941 -0.00031 -0.00025 -3.13996 3.13667 -0.00278 -0.00143 -3.14088 -0.00056 -3.14047 3.13917 -0.00074 0.00008 -3.13986 3.13955 -0.00039 -0.00060 3.14059 -3.14089 0.00030 -0.00120 3.14001 -3.14081 0.00039 0.00099 -3.14020 3.14088 -0.00031 0.00123 -3.13997 3.14115 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000016 0.005076 0.001498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.484040e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 18 18 18 19 19 19 7 18 8 19 5 17 6 17 7 11 8 12 9 10 13 20 14 21 15 22 16 23 15 24 16 25 26 27 28 29 30 31 32 33 1.3998 1.4637 1.3998 1.4638 1.3975 1.2415 1.3978 1.2418 1.4344 1.4149 1.4343 1.4149 1.4127 1.4127 1.4154 1.0944 1.4154 1.0945 1.4119 1.0942 1.4119 1.0942 1.4121 1.0953 1.4121 1.0954 1.0947 1.0947 1.1074 1.1073 1.0996 1.0996 1.1073 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 8 5 6 3 3 7 4 4 8 1 1 5 2 2 6 7 7 13 8 8 14 5 5 15 6 6 16 9 9 15 10 10 16 11 11 13 12 12 14 3 1 1 1 28 28 29 2 2 2 31 31 32 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 17 17 7 11 11 8 12 12 5 9 9 6 10 10 13 20 20 14 21 21 15 22 22 16 23 23 15 24 24 16 25 25 13 26 26 14 27 27 4 28 29 30 29 30 30 31 32 33 32 33 33 117.9198 117.9406 138.7522 138.5511 121.974 119.1977 118.8283 121.9463 119.2145 118.839 114.7569 124.9889 120.2541 114.7594 124.9996 120.2407 119.9114 120.428 119.6605 119.9193 120.4471 119.6335 120.8786 117.7526 121.3688 120.8803 117.7445 121.3751 120.2626 119.4456 120.2917 120.2677 119.4373 120.295 119.865 119.8272 120.3079 119.8529 119.8318 120.3153 166.8579 111.2135 111.1431 105.0468 109.6798 109.8401 109.8258 105.0313 111.2163 111.1457 109.8224 109.8383 109.6936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 18 18 7 7 7 19 19 8 8 8 17 17 5 17 17 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 1 1 5 5 2 2 6 6 7 7 20 20 8 8 21 21 5 5 22 22 6 6 23 23 9 9 24 24 10 10 25 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 7 7 18 18 18 8 8 19 19 19 5 5 17 6 6 17 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 5 9 28 29 30 6 10 31 32 33 7 11 4 8 12 3 1 9 1 9 15 22 15 22 2 10 2 10 16 23 16 23 13 20 13 20 14 21 14 21 15 24 15 24 16 25 16 25 13 26 13 26 14 27 14 27 11 26 11 26 12 27 12 179.3886 -0.4887 61.3782 -61.1303 -179.8493 179.2515 -0.5572 -179.4351 61.821 -60.7089 3.1127 -176.9595 -136.7924 3.0255 -177.1044 -137.4104 0.0945 179.9782 -179.8335 0.0501 -179.951 -0.012 -0.0209 179.9181 0.1445 179.9631 -179.7262 0.0925 -179.8824 0.0082 -0.0081 179.8825 179.8463 -0.0392 -0.0248 -179.9102 179.7139 -0.1748 -0.0851 -179.9738 -0.0305 -179.935 179.8558 -0.0487 -0.0073 -179.9019 179.8823 -0.0123 -0.0337 179.9412 -179.9705 0.0045 -0.0835 179.9018 -179.97 0.0152 0.0598 -179.9151 179.9635 -0.0114 0.0915 -179.8937 179.9851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:18,19,15,16,13,14,11,12,9,10,17,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.2,17.2/rA:33OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s7;s8;s5;s6;s9;s10;s11s13;s12s14;s3s4;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.807298 0.000000 2.864304 3.448641 0.000000 3.346710 2.872758 2.469810 0.000000 2.405228 4.160060 1.415093 3.598946 0.000000 4.158694 2.412427 3.615744 1.416156 4.720211 0.000000 1.392738 4.386392 2.503706 3.974571 1.417580 4.986363 0.000000 4.336007 1.389737 4.035713 2.499642 4.969831 1.417816 5.157358 0.000000 2.425051 5.561599 3.773279 5.365314 2.455241 6.348703 1.397644 6.428635 0.000000 5.551044 2.415959 5.423706 3.769182 6.338776 2.452851 6.457043 1.397950 7.673106 0.000000 3.686040 5.216105 2.409493 4.837309 1.408294 5.957808 2.429932 6.148771 2.820737 7.495724 0.000000 5.302669 3.690357 4.819648 2.412014 5.973752 1.407267 6.213756 2.432154 7.571318 2.820546 7.208975 0.000000 3.687350 6.374455 4.227261 6.242513 2.813540 7.295504 2.407376 7.360198 1.396295 8.636348 2.431498 8.558241 0.000000 6.433667 3.681095 6.271280 4.225673 7.300537 2.811163 7.426203 2.409061 8.692394 1.396514 8.504686 2.431374 9.707013 0.000000 4.170248 6.223676 3.694682 6.020359 2.425703 7.125818 2.781064 7.236403 2.426159 8.554654 1.395236 8.397441 1.400722 9.620098 0.000000 6.325502 4.169496 6.017667 3.696287 7.142483 2.424348 7.319006 2.783670 8.644661 2.426170 8.377132 1.395862 9.669218 1.400300 9.547578 0.000000 2.740709 2.773742 1.249292 1.247775 2.401771 2.407155 2.998828 3.011458 4.390147 4.401246 3.607687 3.603879 5.129174 5.134724 4.812506 4.812454 0.000000 1.453088 4.856780 3.701308 3.664695 3.370792 4.545910 2.390701 5.041029 3.129723 6.189906 4.601617 5.401951 4.416290 6.823489 5.012066 6.479684 3.403592 0.000000 3.160233 1.453350 3.862451 3.577279 4.108947 3.314097 3.882940 2.388109 4.845644 3.189428 5.209628 4.561603 5.797016 4.460260 5.947808 5.014245 3.331264 4.292810 0.000000 2.662533 6.035813 4.655557 5.914698 3.436022 6.799139 2.155847 6.835491 1.088142 7.993853 3.908765 7.964427 2.169985 8.986978 3.419538 8.970876 5.082912 3.098753 5.113125 0.000000 6.000898 2.646314 5.990165 4.649516 6.780365 3.433249 6.854188 2.153928 7.971879 1.088613 7.862023 3.909002 8.894948 2.172025 8.842381 3.420785 5.095357 6.784473 3.202011 8.257640 0.000000 4.563317 5.476952 2.606874 5.054771 2.163491 6.152951 3.420170 6.377093 3.912710 7.704276 1.091979 7.356178 3.424603 8.676608 2.168707 8.521724 3.852005 5.462085 5.726402 5.000713 8.083785 0.000000 5.597522 4.570034 5.007883 2.613375 6.179705 2.163656 6.454952 3.421991 7.808360 3.911635 7.387217 1.091093 8.772743 3.423080 8.585840 2.167629 3.843105 5.468990 5.402037 8.215926 5.000063 7.504205 0.000000 4.574143 7.345270 5.316160 7.302431 3.902735 8.336825 3.396742 8.359727 2.155837 9.603334 3.414388 9.596559 1.089233 10.695795 2.160748 10.689452 6.207179 5.193590 6.662240 2.501677 9.811843 4.319821 9.812178 0.000000 7.417786 4.565176 7.333251 5.314569 8.343255 3.900341 8.437178 3.397855 9.671534 2.155701 9.534460 3.414509 10.697888 1.089211 10.632658 2.160498 6.212857 7.801833 5.259282 9.923545 2.503906 9.699571 4.318468 11.668029 0.000000 5.259878 7.114440 4.560262 6.965733 3.411473 8.074465 3.871081 8.168010 3.410507 9.475029 2.151906 9.343341 2.159513 10.557880 1.090033 10.495953 5.741774 6.078526 6.895912 4.318155 9.729479 2.491866 9.516464 2.483622 11.564106 0.000000 7.252202 5.258645 6.947735 4.562724 8.098585 3.409981 8.270844 3.873318 9.596828 3.410314 9.333724 2.152221 10.638605 2.159046 10.517778 1.089670 5.738543 7.264513 6.081289 9.899033 4.319584 9.454638 2.490535 11.659306 2.483566 11.465434 0.000000 2.099047 5.779383 4.503363 4.745146 3.881681 5.629227 2.686767 6.057025 2.912615 7.173231 4.918864 6.473158 4.190095 7.833278 5.032989 7.521583 4.393797 1.092261 5.050798 2.578206 7.702472 5.876919 6.516791 4.779631 8.783013 6.053130 8.286818 0.000000 2.094932 5.117834 3.388600 3.320778 3.269037 4.419470 2.679269 5.182081 3.559855 6.401242 4.454356 5.166563 4.656551 6.917286 5.020914 6.381122 3.110545 1.094328 4.847798 3.757400 7.117698 5.183810 5.042602 5.499622 7.942159 6.042547 7.102740 1.809772 0.000000 1.995456 4.672359 4.266854 3.602092 4.175129 4.182896 3.251432 4.636397 4.040866 5.624665 5.494821 4.891866 5.381495 6.151704 5.983657 5.829677 3.667225 1.096750 4.064533 3.891343 6.232542 6.309218 5.021720 6.144937 7.070954 7.065069 6.570181 1.809425 1.805475 0.000000 3.396433 1.993016 3.885907 4.240373 3.900309 4.167090 3.753573 3.245274 4.536915 4.042398 4.773004 5.488003 5.297417 5.382668 5.395725 5.981261 3.697644 4.727615 1.096739 4.881294 3.894855 5.279466 6.300914 6.109767 6.148290 6.262400 7.062788 5.363892 5.299807 4.709282 0.000000 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8.803116 3.444941 8.619850 2.190788 3.835391 6.243794 5.853338 8.256514 5.016734 7.494268 0.000000 4.660966 7.771740 5.333798 7.478044 3.936592 8.589753 3.436863 8.771021 2.174264 10.066029 3.438950 9.767470 1.095349 11.077575 2.180443 10.945162 6.332915 4.967461 8.279014 2.495425 10.398429 4.357113 9.842890 0.000000 7.776669 4.660962 7.475141 5.333860 8.587812 3.936384 8.773104 3.436854 10.068514 2.174159 9.762892 3.438854 11.077132 1.095350 10.941324 2.180436 6.330678 8.287310 4.968030 10.403113 2.494869 9.835828 4.357144 12.077244 0.000000 5.322123 7.354426 4.598840 7.050601 3.446609 8.234315 3.926243 8.421130 3.445236 9.774650 2.174721 9.470275 2.180094 10.825575 1.094721 10.691311 5.818272 6.215771 7.879755 4.344917 10.115223 2.526031 9.548719 2.517083 11.853797 0.000000 7.363342 5.322298 7.050447 4.599344 8.236004 3.446680 8.427211 3.926456 9.781705 3.445262 9.469963 2.174781 10.830290 2.180119 10.692592 1.094705 5.818338 7.893178 6.216414 10.124298 4.344756 9.545764 2.526227 11.859351 2.517206 11.633794 0.000000 2.131169 5.458575 4.751481 5.340658 4.111619 5.914314 2.778881 6.005745 2.885339 6.985714 5.141243 6.839346 4.240019 7.778079 5.199743 7.715096 4.789433 1.107402 6.050725 2.379276 7.348472 6.132794 7.072052 4.761568 8.639317 6.230126 8.537420 0.000000 2.130190 6.266030 4.741019 5.292866 4.103161 6.107982 2.775997 6.602043 2.887269 7.684894 5.131684 6.841280 4.238086 8.268837 5.192691 7.892401 4.796395 1.107262 7.166201 2.389044 8.259420 6.121048 6.788152 4.761679 9.201359 6.222121 8.591233 1.810590 0.000000 2.046262 5.134470 4.618810 4.420620 4.432629 4.882777 3.326652 5.261345 3.968721 6.172372 5.720953 5.531088 5.377072 6.689096 6.116434 6.405282 4.249973 1.099562 6.017992 3.681461 6.736812 6.586582 5.638645 6.062942 7.557576 7.204038 7.105182 1.806077 1.805803 0.000000 5.134982 2.046124 4.411785 4.617671 4.874092 4.432309 5.257870 3.326670 6.168661 3.969264 5.517641 5.720826 6.680586 5.377537 6.392057 6.116742 4.243933 6.020419 1.099551 6.736460 3.682761 5.622008 6.586163 7.549286 6.063422 7.089355 7.204340 5.844545 7.040767 6.118391 0.000000 5.453679 2.131227 5.331196 4.752002 5.903151 4.114517 5.997309 2.782418 6.976160 2.891833 6.824587 5.145972 7.764766 4.247335 7.699149 5.206430 4.783529 6.046906 1.107331 7.341213 2.386307 7.056039 6.137029 8.625679 4.769412 8.519499 6.237298 5.879450 7.141846 5.838390 1.805813 0.000000 6.265910 2.130278 5.288339 4.739898 6.103215 4.100857 6.599931 2.773472 7.682340 2.882834 6.833518 5.128158 8.263295 4.232862 7.884184 5.187983 4.792055 7.166451 1.107233 8.258598 2.385065 6.778541 6.117672 9.195647 4.755775 8.581161 6.216995 7.145800 8.205412 7.038139 1.805909 1.810662 0.000000 0.8062979 0.1797172 0.1731898 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8837 LenP2D= 28362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.86D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.511864298585 -838.540661431347 -0.028797132762 -838.724911875477 -0.184250444130 -838.764979634634 -0.040067759157 -838.780399045753 -0.015419411119 -838.782693189753 -0.002294143999 -838.783319095483 -0.000625905731 -838.783351175891 -0.000032080407 -838.783355996419 -0.000004820528 -838.783363230632 -0.000007234213 -838.783363442139 -0.000000211507 -838.783363516614 -0.000000074476 -838.783363615053 -0.000000098438 -838.783363633735 -0.000000018682 -838.783363636315 -0.000000002580 -838.783363636363 -0.000000000048 -838.783363636432 -0.000000000070 -838.783363636 17 8.354026996664e+02 -4.644755517793e+03 1.625761650254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.04197427e-01 -1.29116584e+00 -5.63731173e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006180686 0.000903028 -0.005417552 -0.000648511 0.011947243 0.000803230 -0.004630269 -0.011409867 -0.003348609 0.007744904 0.003554563 -0.009654255 0.001695915 0.014217701 0.001237425 -0.003379236 -0.003627425 0.012851398 0.003264963 0.004906525 -0.003658103 -0.002405804 0.006657493 0.001881857 0.000492699 -0.002761914 0.000311847 0.000195449 -0.000748186 -0.002673539 0.000589315 0.005650700 0.001410705 -0.001734188 -0.000951347 0.005259749 -0.011974035 -0.004395309 -0.003620901 0.012276914 -0.003373262 -0.003157844 -0.009030511 0.007887756 -0.002756953 0.008608262 -0.000482664 0.008642853 -0.001520792 0.005144028 0.006707165 0.012888588 -0.003983027 -0.001865807 -0.011008731 0.004006313 -0.005043044 0.000523921 -0.004683875 -0.001368287 0.000112388 0.000932473 -0.004272189 0.001768666 0.000749702 0.000780266 -0.002084414 0.000100731 0.001367376 -0.003591853 -0.001507507 -0.001635819 0.004140642 -0.000637467 -0.001106146 -0.002699993 0.002087661 -0.001104226 0.002971422 -0.000123066 0.002566244 -0.006037146 -0.006536998 0.002718262 -0.001075023 0.000961273 0.008039902 0.000079428 -0.005850503 0.007584956 -0.004454588 -0.007170704 -0.004550840 -0.002869524 -0.004591000 -0.001431687 0.005610459 -0.006873070 -0.005497436 0.014217701 0.005305431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -838.802106643875 -838.802238758423 -0.000132114548 -838.802238710382 0.000000048041 -838.802233950851 0.000004759531 -838.802228064132 0.000005886719 -838.802234596762 -0.000006532630 -838.802234652479 -0.000000055717 -838.802234764765 -0.000000112286 -838.802234766252 -0.000000001487 -838.802234766406 -0.000000000154 -838.802234766395 0.000000000011 -838.802234766 11 8.346594712495e+02 -4.548045451498e+03 1.577988179247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.81438 0.93366 0.03254 0.27141 0.13369 1.17438 0.81406 0.75372 0.54646 0.90105 0.92625 0.78738 0.04020 0.19191 0.21929 1.17438 0.81406 0.75369 0.54646 0.90636 0.78314 0.92518 0.03656 0.23014 0.18459 1.17440 0.81415 0.75289 0.53726 0.91675 0.90182 0.78622 0.14291 0.00968 0.21086 1.17440 0.81415 0.75290 0.53713 0.92205 0.78048 0.90229 0.14274 0.23245 -0.01176 1.17438 0.81420 0.75221 0.52035 0.90892 0.90627 0.79959 0.07917 0.03956 0.23630 1.17438 0.81420 0.75221 0.52033 0.91138 0.78645 0.91695 0.06673 0.22368 0.06478 1.17439 0.81438 0.76991 0.41778 0.95235 0.79545 0.80681 0.06334 0.17080 0.18521 1.17435 0.81430 0.74854 0.68769 0.97691 0.70843 0.94841 0.22476 0.06784 0.18113 1.17435 0.81430 0.74856 0.68766 0.97346 0.95050 0.70977 0.22258 0.17771 0.07335 0.51529 0.24838 0.51525 0.24851 0.51308 0.23112 0.51308 0.23120 0.51591 0.25997 0.51591 0.26001 0.51586 0.25588 0.51586 0.25583 0.51160 0.26773 0.51139 0.26536 0.51247 0.23765 0.51248 0.23765 0.51161 0.26756 0.51140 0.26545 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.277489 -0.277757 0.002229 0.001311 0.166910 0.166452 0.241150 0.241285 -0.330233 -0.330250 -0.354694 -0.354549 -0.246947 -0.246841 -0.230950 -0.231106 -0.150410 -0.532381 -0.532241 0.236334 0.236240 0.255799 0.255715 0.224121 0.224085 0.228261 0.228311 0.220671 0.223246 0.249878 0.249867 0.220829 0.223155 0.00000 4.72502102e-02 -1.36546777e+00 -7.97204542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1201 -3.4707 -2.0263 4.0207 -94.0848 -105.0767 -100.6980 2.6330 -3.6465 -2.9529 5.8684 -5.1236 -0.7448 2.6330 -3.6465 -2.9529 5.9573 -74.9206 7.3292 -36.0896 -42.9052 -11.9370 38.2491 -21.1088 8.8447 19.4897 -6350.8920 -851.2026 -946.3294 -65.7500 -44.3737 -2.9550 26.5210 -214.9164 69.8112 -1289.7324 -1256.0550 -318.7865 -10.0114 -60.4124 -1.9142 0 -838.8022348 7.014E-9 2.918E-5 4.3629977,-3.8092506,-0.5537472,1.957601,-2.7110485,-2.1954064 C01 [X(C15H14N2O2)] 0.0472502 -1.3654678 -0.7972045 @ 0.000013180 -0.000009060 -0.000028556 0.000002266 -0.000013300 -0.000002151 0.000060699 -0.000006894 -0.000080242 0.000027488 -0.000092911 -0.000056619 -0.000028377 -0.000014372 -0.000012210 0.000002556 0.000043566 0.000015100 0.000005357 0.000005995 0.000028055 0.000036696 -0.000007825 -0.000036275 -0.000014694 0.000006546 -0.000005769 -0.000038183 -0.000006191 -0.000022125 0.000006360 -0.000002191 -0.000009850 -0.000012561 0.000009923 -0.000007967 -0.000001595 -0.000007877 -0.000004375 0.000015470 0.000013816 0.000015051 -0.000009207 0.000012705 0.000001479 0.000008433 -0.000017940 0.000002934 -0.000076089 0.000075791 0.000181075 0.000001906 0.000005155 0.000010852 -0.000040627 0.000013603 0.000039958 0.000001531 0.000001292 0.000003473 0.000002200 -0.000002154 -0.000001041 -0.000000705 0.000004106 0.000005638 0.000003826 -0.000000472 0.000002008 -0.000002483 0.000003712 0.000001088 0.000002280 -0.000002008 0.000003249 -0.000000038 0.000001349 -0.000001234 0.000004038 -0.000005978 -0.000002283 0.000002575 -0.000005093 -0.000003282 -0.000005484 -0.000002142 -0.000003784 -0.000001012 0.000003784 -0.000005577 0.000005506 0.000010891 -0.000009858 0.000020810 -0.000004039 -0.000011248 0.000007877 -0.000011788 -0.000005513 240.17269999999985 AuxInfo=1/0/N:18,19,15,16,13,14,11,12,9,10,17,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.2,17.2/rA:33OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s7;s8;s5;s6;s9;s10;s11s13;s12s14;s3s4;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000263096 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:18,19,15,16,13,14,11,12,9,10,17,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.2,17.2/rA:33OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s7;s8;s5;s6;s9;s10;s11s13;s12s14;s3s4;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28580.inp" -scrdir="/scratch/" chk=000263096-Freq.chk nprocshared=4 mem=7GB #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 000263096 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000043 0.073643 0.030034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.265701e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.5955536588 218 512 218 67 67 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:18,19,15,16,13,14,11,12,9,10,17,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.2,17.2/rA:33OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s7;s8;s5;s6;s9;s10;s11s13;s12s14;s3s4;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.292155 0.000000 2.762012 3.486208 0.000000 3.492158 2.761457 2.467028 0.000000 2.387245 4.384268 1.397519 3.683599 0.000000 4.389845 2.387131 3.682399 1.397781 4.871475 0.000000 1.399844 4.784578 2.476637 4.144742 1.434437 5.218776 0.000000 4.786990 1.399819 4.140845 2.476405 5.215574 1.434289 5.543357 0.000000 2.494641 6.013495 3.757421 5.556533 2.468868 6.610872 1.412702 6.861368 0.000000 6.015999 2.494732 5.552572 3.757226 6.607444 2.468568 6.861319 1.412694 8.141542 0.000000 3.689084 5.387703 2.425727 4.884730 1.414888 6.078131 2.452912 6.346309 2.828511 7.729225 0.000000 5.395583 3.689075 4.884800 2.426180 6.079768 1.414910 6.351614 2.452938 7.735108 2.828317 7.305172 0.000000 3.764021 6.770118 4.238458 6.405713 2.841249 7.533662 2.448110 7.745395 1.415394 9.065289 2.444019 8.720485 0.000000 6.775206 3.764111 6.403089 4.238519 7.532082 2.841041 7.747709 2.448185 9.067991 1.415377 8.716492 2.443852 10.062744 0.000000 4.227829 6.503778 3.724607 6.128189 2.458832 7.308067 2.831525 7.524845 2.451949 8.885050 1.411896 8.535033 1.412138 9.908131 0.000000 6.511433 4.228023 6.127386 3.725047 7.308823 2.458893 7.529699 2.831754 8.890590 2.451955 8.533741 1.411921 9.911316 1.412092 9.755071 0.000000 2.803815 2.798822 1.241526 1.241815 2.470527 2.469413 3.116588 3.113114 4.516987 4.513695 3.652719 3.652923 5.247589 5.245497 4.902394 4.901876 0.000000 1.463725 5.275921 4.225421 4.630254 3.735357 5.314334 2.453746 5.653136 2.898491 6.704787 4.904853 6.142853 4.313041 7.370054 5.141793 7.123616 4.160343 0.000000 5.274778 1.463814 4.622949 4.224926 5.306647 3.735460 5.648946 2.454069 6.700118 2.899191 6.131690 4.905167 7.361784 4.313703 7.112147 5.142434 4.154991 6.113893 0.000000 2.777093 6.582289 4.652853 6.163317 3.463889 7.123515 2.181594 7.357994 1.094369 8.560069 3.922842 8.172144 2.175781 9.440858 3.439966 9.269683 5.244674 2.586908 7.219433 0.000000 6.583122 2.777643 6.158821 4.652896 7.118985 3.463848 7.356437 2.181872 8.558263 1.094468 8.164918 3.922743 9.436172 2.175555 9.262302 3.439857 5.241106 7.221776 2.588152 8.958266 0.000000 4.540658 5.504702 2.618278 5.016557 2.154318 6.187415 3.434324 6.450209 3.922475 7.816988 1.094222 7.399163 3.445036 8.796785 2.190702 8.616129 3.833918 5.853217 6.230630 5.016840 8.247495 0.000000 5.514152 4.540477 5.018051 2.618642 6.190792 2.154243 6.457243 3.434235 7.824846 3.922271 7.401261 1.094217 8.803116 3.444942 8.619850 2.190788 3.835391 6.243793 5.853338 8.256514 5.016735 7.494268 0.000000 4.660967 7.771740 5.333798 7.478044 3.936593 8.589753 3.436863 8.771021 2.174264 10.066029 3.438950 9.767470 1.095350 11.077575 2.180443 10.945162 6.332915 4.967461 8.279014 2.495424 10.398429 4.357113 9.842890 0.000000 7.776669 4.660963 7.475141 5.333860 8.587813 3.936384 8.773105 3.436854 10.068514 2.174159 9.762892 3.438855 11.077132 1.095350 10.941325 2.180437 6.330678 8.287311 4.968029 10.403113 2.494869 9.835828 4.357145 12.077244 0.000000 5.322124 7.354425 4.598839 7.050601 3.446609 8.234316 3.926243 8.421130 3.445236 9.774650 2.174721 9.470275 2.180095 10.825575 1.094721 10.691311 5.818272 6.215771 7.879755 4.344918 10.115223 2.526031 9.548718 2.517084 11.853797 0.000000 7.363342 5.322299 7.050448 4.599345 8.236004 3.446680 8.427212 3.926456 9.781705 3.445262 9.469963 2.174781 10.830290 2.180119 10.692593 1.094705 5.818338 7.893178 6.216414 10.124299 4.344757 9.545765 2.526228 11.859352 2.517206 11.633795 0.000000 2.131169 5.458575 4.751481 5.340657 4.111619 5.914314 2.778880 6.005745 2.885338 6.985713 5.141242 6.839346 4.240018 7.778079 5.199743 7.715096 4.789433 1.107403 6.050725 2.379275 7.348473 6.132793 7.072052 4.761568 8.639318 6.230125 8.537420 0.000000 2.130189 6.266029 4.741019 5.292864 4.103161 6.107982 2.775996 6.602042 2.887268 7.684893 5.131684 6.841279 4.238086 8.268837 5.192692 7.892400 4.796394 1.107261 7.166201 2.389044 8.259419 6.121048 6.788151 4.761678 9.201359 6.222121 8.591233 1.810590 0.000000 2.046261 5.134470 4.618811 4.420620 4.432630 4.882777 3.326652 5.261345 3.968721 6.172372 5.720953 5.531088 5.377072 6.689096 6.116434 6.405282 4.249973 1.099563 6.017992 3.681462 6.736812 6.586583 5.638645 6.062943 7.557576 7.204039 7.105182 1.806077 1.805803 0.000000 5.134982 2.046124 4.411784 4.617671 4.874092 4.432309 5.257870 3.326671 6.168661 3.969264 5.517641 5.720826 6.680586 5.377537 6.392057 6.116742 4.243932 6.020419 1.099551 6.736460 3.682761 5.622008 6.586163 7.549286 6.063421 7.089355 7.204340 5.844545 7.040766 6.118390 0.000000 5.453679 2.131227 5.331197 4.752003 5.903152 4.114517 5.997309 2.782418 6.976160 2.891833 6.824587 5.145971 7.764766 4.247336 7.699149 5.206430 4.783529 6.046907 1.107331 7.341214 2.386307 7.056039 6.137030 8.625679 4.769411 8.519499 6.237298 5.879451 7.141845 5.838390 1.805812 0.000000 6.265910 2.130277 5.288339 4.739898 6.103215 4.100856 6.599931 2.773472 7.682339 2.882834 6.833518 5.128157 8.263294 4.232862 7.884184 5.187983 4.792054 7.166450 1.107232 8.258597 2.385065 6.778541 6.117672 9.195646 4.755775 8.581160 6.216995 7.145800 8.205411 7.038139 1.805909 1.810661 0.000000 C15H14N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:18,19,15,16,13,14,11,12,9,10,17,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.2,17.2/rA:33OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s7;s8;s5;s6;s9;s10;s11s13;s12s14;s3s4;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8062979 0.1797172 0.1731898 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8837 LenP2D= 28362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.86D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.539366552717 -838.565253280171 -0.025886727454 -838.737192767587 -0.171939487415 -838.774411647979 -0.037218880393 -838.799772831814 -0.025361183835 -838.802085618147 -0.002312786333 -838.802137748502 -0.000052130355 -838.802157554045 -0.000019805543 -838.802162905765 -0.000005351720 -838.802213235733 -0.000050329968 -838.802212972609 0.000000263124 -838.802213435940 -0.000000463331 -838.802213482472 -0.000000046532 -838.802213560705 -0.000000078233 -838.802213562629 -0.000000001924 -838.802213562686 -0.000000000057 -838.802213562680 0.000000000005 -838.802213563 17 8.346597586295e+02 -4.548046049303e+03 1.577988523452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185756. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 8.70D+02 1.60D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.09D+02 3.67D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 8.19D-01 9.59D-02. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 3.40D-04 2.08D-03. 75 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 6.15D-08 1.83D-05. 11 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 4.65D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 8.29D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 485 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.836 40.167 150.729 -0.070 -0.016 135.359 631.236 116.275 286.493 -0.242 -0.090 252.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2205.400S Tue Mar 6 23:29:20 2018 -18.79679 -18.79679 -14.00939 -14.00933 -9.98804 -9.96568 -9.96562 -9.95355 -9.95355 -9.95131 -9.95119 -9.90757 -9.90752 -9.90539 -9.90531 -9.90199 -9.90192 -9.90005 -9.89999 -0.97396 -0.97361 -0.88339 -0.84480 -0.77381 -0.76579 -0.69539 -0.68439 -0.68212 -0.67680 -0.63838 -0.63437 -0.58364 -0.56478 -0.54311 -0.54277 -0.50561 -0.49772 -0.46765 -0.46380 -0.43209 -0.43206 -0.41620 -0.41589 -0.41059 -0.40919 -0.39423 -0.39380 -0.37456 -0.37450 -0.36748 -0.36532 -0.33536 -0.33496 -0.33086 -0.32913 -0.31203 -0.31161 -0.28445 -0.28359 -0.27836 -0.27800 -0.25513 -0.25406 -0.20785 -0.20769 -0.17900 -0.17799 -0.04656 -0.04569 -0.02608 -0.02590 0.02505 0.03283 0.03516 0.04275 0.08884 0.08926 0.09819 0.10295 0.11813 0.12126 0.12834 0.13560 0.14052 0.14778 0.14917 0.15214 0.15887 0.16460 0.16788 0.16917 0.16942 0.18453 0.19056 0.20157 0.21648 0.22107 0.22752 0.23314 0.23468 0.25418 0.25662 0.26949 0.27010 0.27756 0.27797 0.28959 0.29098 0.29766 0.29824 0.30605 0.30718 0.32028 0.32189 0.33199 0.34435 0.34606 0.35675 0.36175 0.36594 0.36793 0.37221 0.37668 0.38327 0.39607 0.40425 0.40798 0.41093 0.41167 0.41434 0.41451 0.42406 0.43167 0.43571 0.44055 0.45393 0.46128 0.46335 0.48638 0.50803 0.51331 0.51385 0.57180 0.57770 0.60300 0.60400 0.61220 0.61410 0.61439 0.62075 0.64140 0.64348 0.67370 0.67488 0.69914 0.70542 0.74298 0.75972 0.77621 0.80639 0.81438 0.81769 0.85100 0.86995 0.87004 0.87612 0.90970 0.92231 0.92288 0.93683 0.94609 0.97439 0.98056 0.99105 1.00755 1.01411 1.04320 1.04407 1.05799 1.06419 1.06629 1.10277 1.10711 1.11916 1.14236 1.16531 1.17243 1.17888 1.20821 1.25650 1.27672 1.30143 1.31400 1.40242 1.44903 1.47533 1.48354 1.78797 1.80400 22.26037 22.32030 22.46641 22.51294 22.51304 22.54300 22.54479 22.58467 22.58701 22.65591 22.65670 22.66995 22.67067 22.77211 22.77402 31.52971 31.54433 41.55545 41.56479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.277438 -0.277758 0.002372 0.001364 0.166829 0.166528 0.241091 0.241251 -0.330185 -0.330190 -0.354649 -0.354613 -0.246955 -0.246900 -0.231004 -0.231087 -0.150471 -0.532366 -0.532254 0.236317 0.236207 0.255753 0.255710 0.224126 0.224100 0.228289 0.228297 0.220681 0.223247 0.249855 0.249864 0.220824 0.223166 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.277438 -0.277758 0.002372 0.001364 0.166829 0.166528 0.241091 0.241251 -0.093868 -0.093983 -0.098896 -0.098902 -0.022829 -0.022800 -0.002715 -0.002790 -0.150471 0.161418 0.161600 0.00000 -4.25883877e-03 -2.41324166e-03 1.58182848e+00 3.36836136e+02 4.01666952e+01 1.50728868e+02 -7.01628662e-02 -1.59824454e-02 1.35358971e+02 -8.3443 -3.8658 -0.0007 -0.0005 0.0003 5.9443 15.0048 27.1720 27.3998 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9254 27.1313 27.2678 84.1285 86.5724 95.9203 99.5418 175.2318 185.3715 217.9063 224.5887 243.9188 245.4329 254.1018 300.8240 310.9952 341.7928 381.1260 450.6551 457.4823 460.1479 492.7966 495.1382 534.8201 542.3263 554.5617 560.9623 573.6613 579.5153 692.2022 725.3968 726.9316 730.3882 749.9509 750.5032 770.6353 820.7267 844.4725 844.9056 925.1377 925.5291 968.0065 968.0812 988.8806 989.1253 1032.0698 1036.6267 1056.9119 1104.7034 1113.9682 1114.1744 1125.2701 1152.2776 1158.5663 1169.0661 1169.8057 1205.0877 1226.4120 1251.2817 1269.0380 1275.6580 1377.0361 1378.3475 1420.9592 1427.0929 1436.2684 1445.2890 1464.1714 1467.7656 1467.9001 1469.7652 1476.0995 1488.0163 1572.0454 1580.9786 1582.7178 1597.0642 1617.1907 2230.5845 2961.5566 2962.0661 3050.4567 3051.0894 3129.1744 3129.2683 3134.1221 3134.1960 3149.0064 3149.2035 3161.2266 3161.5935 3174.0521 3174.2048 4.2987 5.1738 5.1630 5.2325 5.2596 3.3477 3.2445 3.3629 2.9393 3.2698 2.3329 1.6948 1.8854 2.9136 3.7245 4.1082 6.1381 6.3306 3.8467 6.4249 3.2960 5.9526 6.1625 7.5444 7.1360 3.9922 4.0472 6.4059 6.6858 5.8221 3.9752 5.1196 3.9598 1.2452 1.2407 5.9879 6.2223 1.4352 1.4426 1.3672 1.3708 1.3077 1.3078 8.7109 8.7067 2.7205 2.0535 3.6166 1.9743 1.2574 1.2573 1.5613 1.3984 1.3392 1.1069 1.1014 2.6062 3.3947 2.8840 1.5103 1.6374 7.4902 7.8692 1.9481 1.5298 1.3511 1.6355 1.9054 1.0522 1.0611 1.1705 1.1868 2.2300 7.0152 6.9300 7.3510 6.4513 8.1683 12.5566 1.0328 1.0328 1.1040 1.1041 1.0992 1.0992 1.0854 1.0854 1.0897 1.0898 1.0945 1.0944 1.1002 1.1002 0.0006 0.0022 0.0023 0.0218 0.0232 0.0181 0.0189 0.0608 0.0595 0.0915 0.0693 0.0594 0.0669 0.1108 0.1986 0.2341 0.4225 0.5418 0.4603 0.7923 0.4112 0.8517 0.8901 1.2714 1.2366 0.7234 0.7504 1.2421 1.3229 1.6436 1.2324 1.5939 1.2446 0.4126 0.4117 2.0952 2.4694 0.6030 0.6068 0.6894 0.6919 0.7220 0.7222 5.0188 5.0189 1.7073 1.3002 2.3803 1.4195 0.9193 0.9196 1.1648 1.0939 1.0591 0.8914 0.8880 2.2300 3.0084 2.6605 1.4331 1.5699 8.3683 8.8084 2.3175 1.8356 1.6421 2.0129 2.4067 1.3355 1.3472 1.4898 1.5235 2.9092 10.2146 10.2056 10.8494 9.6948 12.5864 36.8095 5.3373 5.3391 6.0530 6.0556 6.3414 6.3416 6.2819 6.2820 6.3667 6.3677 6.4441 6.4452 6.5308 6.5312 0.6235 0.7186 1.1868 3.7766 0.5015 6.6708 6.3511 0.5581 0.4915 0.0545 1.3946 0.9168 0.2007 0.0034 0.2135 0.0110 25.7938 0.5371 0.2992 7.4766 6.9581 32.9957 4.1638 5.8414 125.3390 4.3583 0.0682 8.1647 6.3502 5.1269 1.9665 9.0964 0.1842 107.9475 105.4156 11.8419 5.5701 0.2360 0.1633 4.5023 4.4026 0.2171 0.2417 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