Gaussian 09 GINC-KIMIK2063 CBGUSER 000209330 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.19029999999987 0 1 AuxInfo=1/0/N:17,15,16,13,14,12,10,9,8,11,6,7,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.2,15.1,16.1/rA:28SOO1O1NNN2C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;s1s6;s5s8;s5;s7s8;s11;s11;s13;s14;s15s16;s9;s9;s10;s6;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2228.inp" -scrdir="/scratch/" chk=000209330.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209330 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 6 6 6 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 2 3 4 9 28 7 10 11 8 9 21 12 10 12 18 19 20 13 14 22 15 23 16 24 17 25 17 26 27 1.6976 1.43 1.4357 1.7719 0.9632 1.3657 1.4051 1.4397 1.4261 1.4861 1.0278 1.3551 1.4016 1.442 1.1161 1.1128 1.0718 1.4063 1.4071 1.0882 1.3969 1.0879 1.3953 1.0936 1.3981 1.0902 1.3993 1.0906 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 7 7 10 8 8 9 5 6 6 10 1 1 1 6 6 18 5 5 8 5 5 13 7 7 8 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 9 4 9 9 28 10 11 11 9 21 21 12 10 12 12 6 18 19 18 19 19 8 20 20 13 14 14 8 22 22 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 105.3873 104.4098 94.4813 121.7386 113.3225 112.8355 117.5304 111.3287 121.6558 127.0142 113.7234 111.2424 110.3278 106.9478 128.4804 125.2087 106.0541 103.3407 111.4345 111.5444 114.4001 112.3131 104.0534 105.9358 123.8257 130.2347 119.4741 119.7445 120.7814 109.7263 123.3252 126.9348 119.0765 121.1308 119.7898 119.136 120.3057 120.5568 120.5603 119.49 119.9493 120.5279 119.5059 119.9662 119.916 120.0648 120.0189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 4 9 2 2 2 3 3 3 4 4 4 10 11 7 7 11 11 7 7 10 10 9 9 21 21 8 8 8 21 21 21 5 5 6 6 12 12 6 6 10 10 5 5 14 14 5 5 13 13 11 11 23 23 11 11 24 24 13 13 25 25 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 9 9 9 9 9 9 9 9 9 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 9 9 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 28 28 28 6 18 19 6 18 19 6 18 19 12 12 8 20 8 20 13 14 13 14 10 12 10 12 1 18 19 1 18 19 8 22 5 20 5 20 7 22 7 22 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 -73.2602 56.0884 171.0529 -177.5204 -54.2077 61.607 73.5972 -163.0902 -47.2755 -69.8314 53.4813 169.2959 -0.8833 179.5069 0.8247 -179.8254 -179.5912 -0.2414 -165.6924 14.3139 14.7628 -165.2309 123.8475 -62.8033 -1.4585 171.8907 105.8722 -15.4587 -133.7782 -128.3359 110.3332 -7.9863 0.5852 -178.1523 173.9185 -5.374 -0.4305 -179.723 -174.6739 4.0064 -0.0875 178.5928 -179.5042 1.1201 0.4894 -178.8863 179.6766 -0.7696 -0.317 179.2368 -0.2625 179.9664 179.1217 -0.6493 -0.0852 179.9029 -179.6378 0.3502 -0.1323 -179.9365 179.6377 -0.1664 0.3092 -179.8866 -179.6788 0.1254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 6972 LenP2D= 22638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.39D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00330 0.01050 0.01060 0.01169 0.01450 0.01515 0.01603 0.01763 0.01862 0.01888 0.02015 0.02058 0.02071 0.02099 0.02107 0.02116 0.02122 0.02129 0.02147 0.02833 0.03740 0.04736 0.05154 0.06178 0.07145 0.09518 0.11677 0.12505 0.13223 0.15277 0.15576 0.15837 0.15972 0.15999 0.16000 0.16006 0.16014 0.16064 0.16417 0.20144 0.21999 0.22018 0.22305 0.23503 0.23590 0.24637 0.25007 0.25671 0.27964 0.30982 0.32136 0.32403 0.34441 0.34741 0.34796 0.34965 0.35060 0.35152 0.36970 0.37379 0.38936 0.40556 0.41448 0.41724 0.42212 0.42976 0.43790 0.44844 0.45202 0.45768 0.45949 0.47440 0.50342 0.53128 0.54761 0.61498 1.03454 RFO step: Lambda=-4.87795923D-08. 1 2 0.00075034 0.00000034 0.00000145 0.00000144 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.59870 3.07567 3.08726 4.26009 1.88850 2.64388 2.61859 2.71329 2.67770 2.58214 1.93376 2.56752 2.65231 2.71255 2.06860 2.06865 2.05205 2.67571 2.67535 2.06089 2.66628 2.06835 2.66386 2.06403 2.67096 2.06966 2.67317 2.06954 2.06900 1.90513 1.88300 1.57198 2.05200 1.93522 2.04960 1.88805 1.95340 2.08372 2.24606 2.14619 2.04397 2.05833 1.83120 2.21149 2.22276 1.84892 1.92635 1.66229 1.64098 2.04597 2.04360 2.04047 1.85506 2.15154 2.27644 2.10378 2.07661 2.10279 1.93616 2.09084 2.25522 2.08583 2.11659 2.08074 2.08309 2.07642 2.12367 2.10340 2.08295 2.09683 2.10680 2.08095 2.09543 2.08445 2.09826 2.10048 -1.33953 0.90893 2.98553 2.67324 -1.48745 0.56368 0.74311 2.86561 -1.36645 -1.68512 0.43739 2.48851 -0.00726 3.13430 0.00299 -3.12178 -3.13857 0.01984 -3.09098 0.04934 0.05058 -3.09228 2.82184 -0.32496 -0.60588 2.53050 1.35176 -0.52442 -3.08312 -1.50149 2.90551 0.34681 0.00866 -3.08977 3.13961 -0.02045 0.00233 3.12545 3.13885 -0.05110 -0.00709 3.08615 -3.13959 0.00820 0.00329 -3.13211 3.14065 -0.00465 -0.00222 3.13567 -0.00169 -3.14030 3.13384 -0.00477 -0.00048 3.14040 -3.13826 0.00262 -0.00096 -3.14047 3.13762 -0.00188 0.00206 3.14156 -3.13882 0.00069 -0.00006 0.00008 0.00008 -0.00004 -0.00001 0.00005 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 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0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00033 -0.00006 0.00030 -0.00045 0.00001 -0.00001 -0.00002 0.00003 -0.00009 0.00002 0.00004 -0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00010 0.00013 -0.00004 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00034 -0.00070 -0.00025 -0.00034 -0.00036 -0.00047 -0.00055 -0.00058 -0.00020 -0.00029 -0.00031 0.00000 -0.00004 0.00000 -0.00001 0.00004 0.00004 -0.00002 -0.00005 -0.00007 -0.00009 -0.00029 -0.00041 -0.00037 -0.00050 -0.00013 0.00000 0.00006 -0.00005 0.00008 0.00015 0.00000 -0.00004 -0.00010 -0.00010 0.00000 0.00001 0.00011 0.00014 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00013 0.00011 0.00008 -0.00045 -0.00002 0.00008 -0.00003 -0.00002 0.00010 0.00012 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00003 -0.00001 0.00003 -0.00019 0.00020 0.00000 -0.00001 0.00004 -0.00004 -0.00003 -0.00003 -0.00005 -0.00005 -0.00001 0.00005 -0.00004 -0.00008 0.00020 0.00016 -0.00006 0.00000 -0.00010 0.00004 -0.00002 -0.00003 -0.00010 0.00010 0.00001 0.00005 -0.00004 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00005 0.00016 -0.00007 -0.00007 -0.00012 0.00006 0.00006 0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00009 0.00009 0.00027 -0.00005 0.00013 0.00054 0.00062 0.00069 0.00077 -0.00079 -0.00055 -0.00125 -0.00101 -0.00004 -0.00020 0.00011 0.00042 0.00025 0.00056 -0.00003 -0.00013 0.00010 -0.00011 -0.00010 -0.00030 -0.00012 -0.00001 0.00008 0.00019 0.00006 0.00013 -0.00002 0.00005 -0.00006 -0.00009 0.00002 0.00000 0.00001 0.00002 -0.00005 -0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00047 0.00007 0.00007 -0.00077 -0.00002 0.00016 -0.00005 -0.00004 0.00009 0.00008 0.00001 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00032 -0.00003 0.00011 -0.00025 0.00001 -0.00002 0.00003 -0.00001 -0.00012 -0.00001 -0.00001 -0.00006 0.00001 0.00001 -0.00002 -0.00005 0.00010 0.00029 -0.00010 0.00003 -0.00012 0.00005 -0.00001 -0.00005 -0.00007 0.00008 0.00000 0.00004 -0.00006 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00030 -0.00039 -0.00053 -0.00032 -0.00040 -0.00047 -0.00041 -0.00049 -0.00056 -0.00021 -0.00029 -0.00037 -0.00004 0.00005 0.00009 0.00027 -0.00001 0.00017 0.00052 0.00057 0.00062 0.00068 -0.00108 -0.00097 -0.00162 -0.00151 -0.00017 -0.00021 0.00017 0.00037 0.00034 0.00071 -0.00003 -0.00016 -0.00001 -0.00021 -0.00010 -0.00030 -0.00001 0.00014 0.00008 0.00023 0.00005 0.00010 -0.00001 0.00004 -0.00004 -0.00006 0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 3.59823 3.07574 3.08733 4.25932 1.88848 2.64404 2.61854 2.71325 2.67779 2.58222 1.93377 2.56753 2.65227 2.71257 2.06861 2.06867 2.05205 2.67570 2.67536 2.06092 2.66628 2.06836 2.66384 2.06403 2.67095 2.06966 2.67317 2.06954 2.06900 1.90507 1.88298 1.57230 2.05197 1.93534 2.04936 1.88806 1.95339 2.08375 2.24605 2.14607 2.04397 2.05832 1.83114 2.21150 2.22277 1.84891 1.92630 1.66239 1.64127 2.04587 2.04363 2.04035 1.85511 2.15154 2.27639 2.10371 2.07669 2.10279 1.93620 2.09077 2.25524 2.08583 2.11656 2.08077 2.08309 2.07642 2.12367 2.10340 2.08294 2.09684 2.10680 2.08096 2.09542 2.08445 2.09827 2.10046 -1.33983 0.90855 2.98499 2.67292 -1.48785 0.56321 0.74270 2.86512 -1.36701 -1.68533 0.43709 2.48815 -0.00730 3.13435 0.00308 -3.12151 -3.13858 0.02001 -3.09046 0.04992 0.05120 -3.09161 2.82077 -0.32593 -0.60749 2.52900 1.35159 -0.52462 -3.08295 -1.50112 2.90585 0.34752 0.00863 -3.08993 3.13960 -0.02066 0.00223 3.12515 3.13884 -0.05096 -0.00700 3.08638 -3.13955 0.00829 0.00328 -3.13206 3.14061 -0.00471 -0.00220 3.13567 -0.00169 -3.14029 3.13379 -0.00481 -0.00050 3.14039 -3.13826 0.00263 -0.00097 -3.14047 3.13761 -0.00189 0.00207 3.14157 -3.13881 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000014 0.003537 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.307473e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 5 5 5 6 6 6 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 2 3 4 9 28 7 10 11 8 9 21 12 10 12 18 19 20 13 14 22 15 23 16 24 17 25 17 26 27 1.9044 1.6276 1.6337 2.2543 0.9993 1.3991 1.3857 1.4358 1.417 1.3664 1.0233 1.3587 1.4035 1.4354 1.0947 1.0947 1.0859 1.4159 1.4157 1.0906 1.4109 1.0945 1.4097 1.0922 1.4134 1.0952 1.4146 1.0952 1.0949 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 7 7 10 8 8 9 5 6 6 10 1 1 1 6 6 18 5 5 8 5 5 13 7 7 8 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 9 4 9 9 28 10 11 11 9 21 21 12 10 12 12 6 18 19 18 19 19 8 20 20 13 14 14 8 22 22 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 109.1557 107.8879 90.0677 117.5708 110.8802 117.4337 108.1775 111.9216 119.3883 128.69 122.9676 117.1111 117.9336 104.9199 126.7093 127.3546 105.9356 110.3719 95.2424 94.0211 117.2256 117.0897 116.9106 106.2869 123.2743 130.4302 120.5376 118.9811 120.4812 110.9337 119.7961 129.2144 119.5095 121.2718 119.2178 119.3524 118.97 121.6773 120.5157 119.3444 120.1397 120.7109 119.2298 120.0593 119.4301 120.2215 120.3484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 4 9 2 2 2 3 3 3 4 4 4 10 11 7 7 11 11 7 7 10 10 9 9 21 21 8 8 8 21 21 21 5 5 6 6 12 12 6 6 10 10 5 5 14 14 5 5 13 13 11 11 23 23 11 11 24 24 13 13 25 25 14 14 26 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 9 9 9 9 9 9 9 9 9 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 9 9 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 28 28 28 6 18 19 6 18 19 6 18 19 12 12 8 20 8 20 13 14 13 14 10 12 10 12 1 18 19 1 18 19 8 22 5 20 5 20 7 22 7 22 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 -76.7495 52.0781 171.0582 153.1652 -85.2244 32.2965 42.5769 164.1873 -78.2918 -96.55 25.0604 142.5813 -0.4161 179.5823 0.1715 -178.865 -179.8267 1.1368 -177.1001 2.8271 2.898 -177.1748 161.6798 -18.6188 -34.7142 144.9872 77.4502 -30.047 -176.6497 -86.0292 166.4735 19.8709 0.4961 -177.0306 179.8865 -1.1718 0.1333 179.075 179.8429 -2.9276 -0.406 176.8235 -179.8853 0.4696 0.1886 -179.4565 179.9458 -0.2664 -0.1269 179.6608 -0.0967 -179.9258 179.5558 -0.2734 -0.0273 179.9319 -179.8091 0.1501 -0.0551 -179.9357 179.7726 -0.108 0.1179 179.9983 -179.841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.19029999999987 AuxInfo=1/0/N:17,15,16,13,14,12,10,9,8,11,6,7,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.2,15.1,16.1/rA:28SOO1O1NNN2C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;s1s6;s5s8;s5;s7s8;s11;s11;s13;s14;s15s16;s9;s9;s10;s6;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.697553 0.000000 1.430010 2.492963 0.000000 1.435669 2.481092 2.503206 0.000000 5.566417 6.665049 6.506844 5.228287 0.000000 2.561854 3.859451 3.151222 3.108297 3.636656 0.000000 4.998382 6.057686 6.059398 4.356133 1.365700 3.653956 0.000000 3.464442 4.678374 4.327092 3.475893 2.240522 1.426075 2.287933 0.000000 1.771886 2.547802 2.681569 2.678654 4.572010 1.486059 4.368356 2.438705 0.000000 4.842252 5.983755 5.636388 4.856141 1.405069 2.546651 2.288063 1.401553 3.620034 0.000000 7.004836 8.065519 7.933101 6.633976 1.439672 5.003056 2.449803 3.646038 5.953198 2.546060 0.000000 3.646732 4.781136 4.716136 3.077516 2.186398 2.546411 1.355092 1.441977 3.150671 2.271881 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8.963600 9.328306 1.756997 0.000000 5.485619 6.592341 6.133194 5.705205 2.190841 2.997459 3.304402 2.248083 4.095483 1.071849 2.880118 3.327294 2.809417 4.245062 4.145368 5.216013 5.180814 4.155987 4.496543 0.000000 3.321778 4.512397 3.618447 4.069335 3.983696 1.027848 4.310599 2.037723 2.079923 2.674342 5.214665 3.384804 5.468889 6.430915 6.841298 7.623878 7.804952 2.819941 2.270799 2.737152 0.000000 3.168777 4.239808 4.305290 2.251970 3.230406 2.933871 2.154269 2.269244 3.196790 3.328817 4.546926 1.088241 5.675529 4.999078 6.928016 6.389914 7.236470 3.067269 4.306969 4.362648 3.913049 0.000000 7.491411 8.648998 8.144509 7.490005 2.696533 5.054887 4.038550 4.070940 6.209587 2.691850 2.177906 4.685726 1.087897 3.436563 2.155165 3.894020 3.409837 6.174267 6.661552 2.167815 4.827824 5.763309 0.000000 7.473153 8.352745 8.594374 6.739310 2.690717 6.081044 2.548113 4.660815 6.741397 4.076908 2.174606 3.878277 3.436238 1.093561 3.898886 2.166623 3.419956 6.246228 7.635633 4.752342 6.591415 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2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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2.789153 0.000000 5.572404 7.198092 5.878074 5.676464 0.000000 3.015584 4.133515 3.470054 4.036848 3.612002 0.000000 4.926252 6.583126 5.462483 4.681282 1.399082 3.670066 0.000000 3.650638 5.106545 4.107641 4.182673 2.231806 1.416976 2.302178 0.000000 2.254341 2.952753 3.216597 3.338361 4.647381 1.366411 4.362305 2.445832 0.000000 4.984078 6.470305 5.205020 5.475729 1.385697 2.520985 2.307633 1.403541 3.745174 0.000000 6.969480 8.627381 7.176421 6.994399 1.435811 4.981333 2.447559 3.640902 6.066727 2.543449 0.000000 3.643813 5.242209 4.341083 3.573472 2.186838 2.556645 1.358673 1.435419 3.053966 2.266414 3.548682 0.000000 7.846954 9.450800 7.889389 8.089091 2.476360 5.535616 3.744160 4.371299 6.763682 3.025163 1.415926 4.656845 0.000000 7.663402 9.364961 7.961178 7.395870 2.456755 6.047933 2.809051 4.642383 6.985888 3.782502 1.415732 4.139939 2.458212 0.000000 9.206340 10.840595 9.214641 9.366205 3.760611 6.946433 4.889204 5.766337 8.167409 4.433938 2.442063 5.941436 1.410936 2.829059 0.000000 9.049414 10.764500 9.273634 8.776452 3.745285 7.356676 4.218504 5.971054 8.349360 4.975993 2.438834 5.546094 2.824966 1.409652 2.442049 0.000000 9.750706 11.444760 9.845958 9.679316 4.261840 7.752993 5.087731 6.451862 8.878490 5.248251 2.826107 6.320383 2.452287 2.454572 1.413411 1.414580 0.000000 2.594469 3.165875 3.911728 3.175033 4.685584 2.105693 4.176907 2.705169 1.094654 4.020652 6.091113 2.891512 6.933372 6.854401 8.302148 8.235048 8.884872 0.000000 2.574196 2.597673 3.362446 3.914042 5.633100 2.104217 5.439510 3.409509 1.094683 4.606079 7.031148 4.140734 7.616758 8.016813 9.025631 9.361789 9.819564 1.865824 0.000000 5.699093 7.074065 5.755579 6.383172 2.179554 2.970992 3.336776 2.264050 4.293061 1.085897 2.886934 3.336045 2.832065 4.273577 4.199099 5.271419 5.252052 4.711279 4.983229 0.000000 3.455237 4.470122 3.478590 4.696616 4.055283 1.023300 4.358773 2.092018 2.055295 2.796719 5.315380 3.379331 5.647183 6.502446 7.041940 7.738393 7.981041 2.997070 2.367599 2.915504 0.000000 3.114090 4.662769 4.070793 2.669572 3.223366 2.998299 2.123189 2.286740 3.022076 3.333767 4.514975 1.090574 5.697892 4.904194 6.941715 6.308835 7.209856 2.648580 4.082451 4.385207 3.895429 0.000000 7.631849 9.145104 7.585332 8.093392 2.730307 5.100530 4.120558 4.139993 6.401952 2.737674 2.193578 4.757229 1.094522 3.456653 2.167108 3.919356 3.436929 6.705921 7.146709 2.173664 5.048864 5.841319 0.000000 7.252579 8.946073 7.678897 6.776804 2.657483 6.003639 2.422108 4.591473 6.769740 4.041098 2.166841 3.770765 3.438845 1.092238 3.921072 2.190246 3.453208 6.517629 7.843145 4.752303 6.588297 4.337123 4.349484 0.000000 9.951828 11.543383 9.871121 10.233778 4.641976 7.549611 5.862688 6.482342 8.823501 5.097417 3.432085 6.825167 2.169054 3.924262 1.095218 3.437430 2.179853 9.035833 9.608389 4.651600 7.525489 7.859957 2.481929 5.016221 0.000000 9.693919 11.417548 9.970682 9.258406 4.620929 8.213493 4.848880 6.805486 9.122933 5.922370 3.428683 6.206209 3.920109 2.166608 3.436647 1.095155 2.179991 8.927194 10.166125 6.302626 8.658888 6.846429 5.014504 2.518141 4.346268 0.000000 10.834397 12.537288 10.901339 10.738937 5.356700 8.836049 6.155095 7.543908 9.969994 6.324707 3.920975 7.405229 3.443810 3.446074 2.180439 2.182850 1.094868 9.972136 10.905062 6.271743 9.039981 8.277430 4.337942 4.360988 2.514427 2.516329 0.000000 2.410944 0.999349 3.187405 2.981822 7.914701 5.027525 7.201376 5.907188 3.890419 7.275035 9.328939 5.897550 10.207790 9.986118 11.580588 11.385100 12.125189 4.031136 3.592671 7.923028 5.355711 5.207468 9.948653 9.501119 12.312798 11.985607 13.211879 0.000000 1.3926430 0.1475706 0.1408765 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 6905 LenP2D= 22311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.69D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1173.75804219117 -1173.75663555242 0.001406638747 -1174.18773691942 -0.431101366995 -1174.21962686261 -0.031889943195 -1174.30735006963 -0.087723207019 -1174.31208963548 -0.004739565852 -1174.31247712208 -0.000387486595 -1174.31270159686 -0.000224474781 -1174.31272075023 -0.000019153374 -1174.31269864398 0.000022106251 -1174.31269711091 0.000001533072 -1174.31269919559 -0.000002084682 -1174.31269922102 -0.000000025429 -1174.31269927095 -0.000000049932 -1174.31269927565 -0.000000004698 -1174.31269927588 -0.000000000232 -1174.31269927598 -0.000000000095 -1174.31269927598 -0.000000000006 -1174.31269928 18 1.171479381674e+03 -5.321865618505e+03 1.694289041748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.85036770e-01 -7.30012742e-01 -1.80387179e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009221854 0.026915497 -0.129505467 0.008776723 0.015701747 -0.058777219 0.119062703 -0.152924077 0.069341616 -0.091587999 0.118765629 0.132843282 -0.000353890 -0.018863898 -0.012007045 -0.005808266 0.002907445 -0.030175798 -0.002039676 0.023403772 0.011718487 -0.003726568 0.002396608 0.013377066 -0.042289830 -0.026011638 -0.041506366 0.001874397 0.010063855 0.008394842 0.015448833 0.003026572 0.002042003 -0.002069930 -0.010347334 -0.006825993 0.004495888 -0.001832864 -0.001009556 0.008258586 0.008452763 0.003763198 -0.003687707 -0.009136244 -0.003656006 -0.005543723 0.007044011 0.002305238 -0.012151151 -0.000486377 -0.000752273 0.004113792 -0.000778320 0.012790773 0.004917012 0.001458650 0.012518793 -0.003624170 -0.007780055 -0.005713486 0.003694085 -0.002084074 0.006785545 -0.002972354 0.001574562 0.001301738 0.002196955 -0.003402078 -0.000287914 0.002425895 -0.001781218 -0.000500485 -0.001441578 -0.003142890 -0.000910462 -0.001567114 0.002635963 0.000679107 -0.004378298 -0.000437273 -0.000342829 0.017199240 0.014661266 0.014109208 0.152924077 0.036650274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1174.42457914249 -1174.42469390968 -0.000114767191 -1174.42463784040 0.000056069275 -1174.42469533164 -0.000057491242 -1174.42469776870 -0.000002437060 -1174.42469013721 0.000007631496 -1174.42468936992 0.000000767292 -1174.42469019712 -0.000000827209 -1174.42469040241 -0.000000205282 -1174.42469049462 -0.000000092210 -1174.42469052565 -0.000000031033 -1174.42469052651 -0.000000000864 -1174.42469052660 -0.000000000082 -1174.42469052659 0.000000000005 -1174.42469053 14 1.169822737243e+03 -5.226511887648e+03 1.648258513056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.260365 -18.773004 -18.759688 -18.759662 -14.111013 -14.096216 -14.047894 -10.004686 -9.980954 -9.976572 -9.970935 -9.949303 -9.933140 -9.928946 -9.925501 -9.923706 -9.923077 -7.852311 -5.872484 -5.871691 -5.867453 -0.996486 -0.960556 -0.928038 -0.885880 -0.865949 -0.823443 -0.777981 -0.755002 -0.698983 -0.694562 -0.668905 -0.612688 -0.599385 -0.586046 -0.560883 -0.541714 -0.530804 -0.512646 -0.484376 -0.458367 -0.447966 -0.440714 -0.435568 -0.422852 -0.416332 -0.412282 -0.403563 -0.399521 -0.390463 -0.381035 -0.358964 -0.345034 -0.338353 -0.329473 -0.325309 -0.281768 -0.263178 -0.257498 -0.253668 -0.250181 -0.246183 -0.235403 -0.228406 -0.221866 -0.206183 -0.114833 -0.085195 -0.075863 -0.058320 -0.025679 -0.012450 0.005617 0.016791 0.036580 0.051127 0.063175 0.081076 0.084932 0.087656 0.096257 0.103620 0.117190 0.126447 0.133067 0.141588 0.153364 0.160435 0.165564 0.174851 0.192985 0.216685 0.218343 0.222052 0.227373 0.238779 0.255038 0.263013 0.263198 0.271776 0.276567 0.296304 0.303360 0.308126 0.318121 0.333458 0.339042 0.344916 0.355976 0.358667 0.371652 0.375657 0.377353 0.386087 0.396948 0.410071 0.411532 0.427473 0.435779 0.443090 0.447147 0.458521 0.474498 0.476975 0.488249 0.512840 0.533285 0.547687 0.565644 0.573651 0.582786 0.591495 0.604967 0.614563 0.617996 0.623841 0.627104 0.634046 0.646055 0.650836 0.678913 0.699984 0.716028 0.734067 0.746895 0.753898 0.778310 0.795471 0.810878 0.818549 0.845168 0.862778 0.871029 0.888645 0.897489 0.917862 0.937352 0.941333 0.955397 0.976289 1.003661 1.018032 1.031532 1.042895 1.095073 1.126243 1.132875 1.165314 1.214373 1.235538 1.285451 1.304568 1.320449 1.343158 1.407570 1.470484 1.476903 1.480512 1.602087 5.074451 5.081146 5.105567 7.193462 22.255331 22.327423 22.480004 22.523550 22.537563 22.559253 22.613602 22.654298 22.670649 22.751971 31.431790 31.459894 31.485841 41.373169 41.404223 41.458578 191.397379 121.097842 29.120406 29.119417 29.119385 22.044888 22.045635 22.047571 15.956735 15.955599 15.956424 15.954364 15.953630 15.954852 15.955786 15.955789 15.956053 15.954496 18.405384 17.467922 17.473095 17.477534 1.904944 2.578446 1.981424 2.764938 2.881728 1.715609 1.756305 1.773104 1.622845 1.738188 1.731413 1.649010 2.538750 1.790445 1.559376 1.609499 1.333239 1.463001 1.469198 1.344490 1.554027 1.971252 1.353297 1.428035 1.552969 1.483270 1.405294 1.294838 1.354600 2.509016 1.572374 1.590673 1.424486 1.877812 1.378098 1.371170 1.986354 2.176634 1.468857 2.301071 1.235794 2.313303 1.569033 2.446282 2.114072 2.643382 2.030903 2.551771 1.385288 1.785279 2.400344 2.239001 1.849810 2.477482 1.439166 1.484673 1.662122 1.487800 1.815523 2.047177 1.653428 1.199091 1.344848 1.566766 1.369054 1.400067 1.622658 1.595055 1.800448 1.051520 1.407287 1.300931 1.499937 1.471711 1.339148 1.444429 1.852818 1.181747 1.394231 1.330928 1.910348 1.366470 1.877671 1.412778 1.697023 1.853900 2.266184 1.628070 1.504765 1.614268 1.800980 1.965170 1.618580 1.818562 2.266625 1.838129 2.847851 2.102179 2.087090 2.731586 1.539964 2.590258 2.604152 2.740617 2.355056 2.253568 2.228996 2.358082 2.370023 2.519115 2.620958 2.493839 2.992875 2.469604 2.078344 2.353678 2.128903 2.304387 2.387363 2.577164 2.579677 2.747481 2.436981 2.752785 2.773853 2.613304 2.711640 2.612292 2.642117 3.102721 2.779209 2.827958 2.860186 2.926994 2.743071 2.740867 2.668393 2.720316 2.858181 2.933334 2.768489 2.991746 2.927185 2.881352 2.628112 2.718040 2.702225 3.050358 2.789897 2.884070 3.893836 3.413823 4.551995 3.944562 3.909669 3.741749 3.232458 4.578835 13.878305 13.808367 13.867826 29.614487 57.409357 57.407802 57.394564 57.408154 57.406173 57.403271 57.392932 57.394547 57.394141 57.381908 80.079446 80.080355 80.051015 105.861709 105.858623 105.854665 495.100301 1.169822737243D+03 PT5460.100S 2017-11-12T10:46:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 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AuxInfo=1/0/N:9,17,15,16,13,14,12,10,8,11,6,7,5;2,3,4,1/E:(3,4)(5,6);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2;2.1,3.1,4.3/rA:28S3OO1O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;s6;s5s8;s5;s7s8;s11;s11;s13;s14;s15s16;s9;s9;s10;s6;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000209330 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H11N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.19029999999987 0 1 AuxInfo=1/0/N:9,17,15,16,13,14,12,10,8,11,6,7,5;2,3,4,1/E:(3,4)(5,6);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2;2.1,3.1,4.3/rA:28S3OO1O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;s6;s5s8;s5;s7s8;s11;s11;s13;s14;s15s16;s9;s9;s10;s6;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3415.inp" -scrdir="/scratch/" chk=000209330-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 000209330 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000159 0.000042 0.123567 0.032351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.048305e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.0059670342 200 464 200 66 66 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 28 28 28 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 0 242.19029999999987 AuxInfo=1/0/N:9,17,15,16,13,14,12,10,8,11,6,7,5;2,3,4,1/E:(3,4)(5,6);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2;2.1,3.1,4.3/rA:28S3OO1O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;s6;s5s8;s5;s7s8;s11;s11;s13;s14;s15s16;s9;s9;s10;s6;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.904351 0.000000 1.627573 2.882646 0.000000 1.633706 2.864746 2.789152 0.000000 5.572404 7.198092 5.878073 5.676464 0.000000 3.015584 4.133514 3.470052 4.036847 3.612002 0.000000 4.926252 6.583126 5.462483 4.681282 1.399083 3.670066 0.000000 3.650639 5.106546 4.107641 4.182673 2.231805 1.416977 2.302179 0.000000 2.254341 2.952753 3.216597 3.338362 4.647381 1.366411 4.362306 2.445832 0.000000 4.984079 6.470305 5.205020 5.475730 1.385696 2.520985 2.307633 1.403541 3.745175 0.000000 6.969480 8.627381 7.176421 6.994398 1.435811 4.981333 2.447559 3.640901 6.066727 2.543448 0.000000 3.643813 5.242209 4.341082 3.573472 2.186838 2.556645 1.358673 1.435419 3.053967 2.266415 3.548681 0.000000 7.846954 9.450800 7.889388 8.089091 2.476360 5.535617 3.744161 4.371299 6.763682 3.025163 1.415926 4.656845 0.000000 7.663402 9.364961 7.961178 7.395870 2.456756 6.047933 2.809051 4.642383 6.985889 3.782502 1.415733 4.139939 2.458212 0.000000 9.206340 10.840594 9.214640 9.366204 3.760611 6.946433 4.889204 5.766336 8.167409 4.433937 2.442062 5.941435 1.410935 2.829059 0.000000 9.049415 10.764500 9.273633 8.776452 3.745286 7.356676 4.218504 5.971054 8.349361 4.975993 2.438834 5.546094 2.824966 1.409653 2.442049 0.000000 9.750706 11.444760 9.845958 9.679316 4.261840 7.752993 5.087730 6.451862 8.878490 5.248251 2.826107 6.320383 2.452286 2.454571 1.413411 1.414580 0.000000 2.594468 3.165874 3.911728 3.175033 4.685584 2.105693 4.176907 2.705169 1.094655 4.020652 6.091113 2.891513 6.933373 6.854402 8.302148 8.235048 8.884872 0.000000 2.574197 2.597674 3.362446 3.914043 5.633099 2.104216 5.439510 3.409509 1.094682 4.606079 7.031148 4.140733 7.616758 8.016812 9.025630 9.361789 9.819564 1.865824 0.000000 5.699093 7.074065 5.755579 6.383172 2.179554 2.970993 3.336776 2.264050 4.293061 1.085896 2.886933 3.336045 2.832066 4.273576 4.199099 5.271419 5.252051 4.711280 4.983229 0.000000 3.455237 4.470121 3.478589 4.696616 4.055283 1.023300 4.358773 2.092018 2.055294 2.796720 5.315379 3.379331 5.647184 6.502446 7.041940 7.738393 7.981041 2.997070 2.367598 2.915504 0.000000 3.114090 4.662769 4.070792 2.669571 3.223366 2.998299 2.123189 2.286741 3.022077 3.333768 4.514975 1.090574 5.697893 4.904194 6.941715 6.308835 7.209856 2.648581 4.082451 4.385208 3.895429 0.000000 7.631849 9.145104 7.585331 8.093392 2.730307 5.100530 4.120559 4.139992 6.401952 2.737673 2.193578 4.757228 1.094522 3.456653 2.167108 3.919356 3.436929 6.705922 7.146709 2.173664 5.048864 5.841319 0.000000 7.252580 8.946073 7.678896 6.776804 2.657484 6.003639 2.422109 4.591473 6.769741 4.041098 2.166842 3.770765 3.438845 1.092238 3.921072 2.190246 3.453208 6.517629 7.843145 4.752303 6.588297 4.337123 4.349484 0.000000 9.951828 11.543382 9.871120 10.233778 4.641976 7.549611 5.862688 6.482341 8.823501 5.097416 3.432085 6.825167 2.169053 3.924262 1.095218 3.437430 2.179853 9.035833 9.608388 4.651600 7.525490 7.859957 2.481929 5.016220 0.000000 9.693919 11.417547 9.970681 9.258406 4.620930 8.213494 4.848879 6.805486 9.122933 5.922369 3.428683 6.206209 3.920109 2.166608 3.436646 1.095155 2.179991 8.927194 10.166125 6.302626 8.658888 6.846429 5.014504 2.518141 4.346268 0.000000 10.834398 12.537288 10.901339 10.738937 5.356700 8.836049 6.155095 7.543908 9.969994 6.324706 3.920975 7.405229 3.443810 3.446074 2.180439 2.182850 1.094869 9.972136 10.905061 6.271743 9.039981 8.277430 4.337942 4.360988 2.514427 2.516329 0.000000 2.410943 0.999349 3.187405 2.981822 7.914701 5.027525 7.201376 5.907188 3.890419 7.275036 9.328939 5.897550 10.207791 9.986118 11.580588 11.385101 12.125189 4.031135 3.592672 7.923028 5.355711 5.207468 9.948653 9.501120 12.312798 11.985607 13.211879 0.000000 C10H11N3O3S 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 0 242.19029999999987 AuxInfo=1/0/N:9,17,15,16,13,14,12,10,8,11,6,7,5;2,3,4,1/E:(3,4)(5,6);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2;2.1,3.1,4.3/rA:28S3OO1O1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6;s6;s5s8;s5;s7s8;s11;s11;s13;s14;s15s16;s9;s9;s10;s6;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3926431 0.1475706 0.1408765 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= 8256 NPrTT= 42005 LenC2= 6905 LenP2D= 22311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.69D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1173.83631431660 -1173.09713026853 0.739184048078 -1173.51630176032 -0.419171491791 -1172.99226011451 0.524041645811 -1174.40336808441 -1.411107969906 -1174.35421479826 0.049153286156 -1174.40415217891 -0.049937380651 -1174.42351788144 -0.019365702532 -1174.42456585510 -0.001047973667 -1174.42466649007 -0.000100634966 -1174.42468218603 -0.000015695955 -1174.42468585361 -0.000003667584 -1174.42465137968 0.000034473927 -1174.42464425587 0.000007123811 -1174.42465194187 -0.000007685995 -1174.42465194542 -0.000000003550 -1174.42465209063 -0.000000145210 -1174.42465212441 -0.000000033781 -1174.42465212837 -0.000000003964 -1174.42465212853 -0.000000000157 -1174.42465212857 -0.000000000045 -1174.42465212860 -0.000000000022 -1174.42465213 22 1.169822924985e+03 -5.226512352824e+03 1.648258808676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083779. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 9.79D+02 2.27D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 3.39D+02 3.77D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 1.98D+00 2.79D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 1.94D-03 4.86D-03. 71 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 5.36D-07 5.93D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 3.57D-11 7.06D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 4.02D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.458 7.525 157.543 -7.618 -6.016 96.040 577.201 27.698 416.670 -23.379 -25.090 225.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1390.700S 2017-11-12T10:52:17.000+01:00 -88.26035 -18.77300 -18.75968 -18.75964 -14.11101 -14.09621 -14.04789 -10.00468 -9.98096 -9.97658 -9.97093 -9.94931 -9.93314 -9.92895 -9.92551 -9.92371 -9.92308 -7.85230 -5.87247 -5.87168 -5.86744 -0.99649 -0.96055 -0.92803 -0.88587 -0.86594 -0.82345 -0.77799 -0.75500 -0.69898 -0.69456 -0.66890 -0.61269 -0.59938 -0.58605 -0.56089 -0.54172 -0.53080 -0.51265 -0.48438 -0.45837 -0.44796 -0.44071 -0.43557 -0.42285 -0.41633 -0.41228 -0.40356 -0.39952 -0.39047 -0.38103 -0.35896 -0.34503 -0.33836 -0.32947 -0.32531 -0.28177 -0.26318 -0.25749 -0.25367 -0.25016 -0.24619 -0.23539 -0.22841 -0.22186 -0.20618 -0.11483 -0.08520 -0.07585 -0.05832 -0.02568 -0.01244 0.00562 0.01679 0.03658 0.05112 0.06319 0.08108 0.08494 0.08765 0.09626 0.10362 0.11719 0.12644 0.13307 0.14158 0.15337 0.16045 0.16557 0.17484 0.19299 0.21669 0.21837 0.22204 0.22737 0.23880 0.25501 0.26302 0.26321 0.27181 0.27658 0.29632 0.30336 0.30813 0.31811 0.33347 0.33906 0.34492 0.35600 0.35871 0.37167 0.37567 0.37735 0.38609 0.39697 0.41008 0.41154 0.42747 0.43581 0.44305 0.44717 0.45853 0.47450 0.47698 0.48824 0.51286 0.53329 0.54768 0.56565 0.57366 0.58279 0.59147 0.60498 0.61456 0.61799 0.62385 0.62710 0.63405 0.64608 0.65084 0.67889 0.70000 0.71605 0.73404 0.74691 0.75390 0.77833 0.79550 0.81091 0.81854 0.84517 0.86278 0.87102 0.88864 0.89749 0.91786 0.93735 0.94134 0.95541 0.97627 1.00367 1.01804 1.03154 1.04290 1.09509 1.12626 1.13289 1.16529 1.21440 1.23555 1.28545 1.30458 1.32043 1.34318 1.40758 1.47051 1.47690 1.48053 1.60209 5.07445 5.08119 5.10557 7.19346 22.25532 22.32742 22.48001 22.52354 22.53755 22.55924 22.61360 22.65429 22.67064 22.75196 31.43180 31.45990 31.48585 41.37318 41.40424 41.45859 191.39739 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 S O O O N N N C C C C C C C C C C H H H H H H H H H H H 0.965490 -0.618197 -0.551681 -0.560378 -0.193504 -0.245925 -0.033572 0.260238 -0.538843 -0.303910 0.465134 -0.374827 -0.342889 -0.366333 -0.223169 -0.198365 -0.243505 0.291881 0.304310 0.269345 0.337032 0.316475 0.223134 0.293041 0.230976 0.235203 0.235715 0.367122 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 S O O O N N N C C C C C C C C C C 0.965490 -0.251076 -0.551681 -0.560378 -0.193504 0.091107 -0.033572 0.260238 0.057349 -0.034565 0.465134 -0.058352 -0.119754 -0.073292 0.007807 0.036838 -0.007789 0.00000 -2.03446739e+00 -2.16124006e+00 -9.22559774e-01 3.27457809e+02 7.52491425e+00 1.57542829e+02 -7.61771475e+00 -6.01587778e+00 9.60404105e+01 -8.5371 -5.0341 0.0016 0.0018 0.0023 1.8238 5.5856 8.2556 34.4881 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 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 -4.3149 5.8397 34.4680 44.3225 59.6700 90.2022 102.9308 117.1822 154.4460 175.1571 213.9833 259.8333 270.9929 286.5065 298.0061 338.5618 396.7259 403.1172 421.5616 437.3549 506.4648 507.4887 547.6252 611.3235 614.0519 630.4817 638.4723 664.0425 692.5459 700.7038 766.0923 770.7672 821.4543 838.7134 849.8557 888.7658 921.0007 927.0886 949.3202 977.0229 987.2134 990.0728 995.2739 1001.2166 1002.4090 1030.5668 1083.4563 1103.4215 1136.1438 1173.7068 1181.5278 1199.7244 1200.6313 1233.3895 1316.2060 1324.1595 1369.2559 1380.2080 1396.3598 1409.7962 1449.5474 1453.2993 1490.6971 1510.0787 1589.9808 1604.7887 1613.2623 3109.7784 3135.5166 3144.8588 3157.1961 3171.2136 3189.8955 3200.6031 3230.1976 3245.6667 3503.1176 3527.9743 5.5110 5.4555 7.8679 7.6625 7.3067 8.2503 4.7865 6.2200 1.6469 3.2011 4.0926 4.2351 5.8531 4.3833 5.6624 6.7207 4.6769 2.8546 4.4817 4.8430 6.6764 4.3347 3.0548 3.1902 4.0080 2.1579 4.2932 2.9248 2.0639 4.7278 1.5497 1.8829 7.3960 1.2600 1.4081 2.0240 1.4223 7.0322 2.7712 1.3644 5.8326 1.3419 3.0925 1.3610 3.8503 1.8927 1.5748 1.1584 1.3167 1.0662 1.3875 2.3220 1.3974 1.8306 2.1958 1.3836 3.2516 4.8618 5.7591 5.2306 1.2803 2.3966 2.3226 1.9756 5.7414 6.3706 6.1185 1.0571 1.0852 1.0891 1.0943 1.0994 1.0960 1.1004 1.1205 1.0994 1.0666 1.0770 0.0001 0.0001 0.0055 0.0089 0.0153 0.0396 0.0299 0.0503 0.0231 0.0579 0.1104 0.1685 0.2533 0.2120 0.2963 0.4539 0.4337 0.2733 0.4693 0.5458 1.0090 0.6578 0.5398 0.7024 0.8904 0.5054 1.0311 0.7599 0.5832 1.3677 0.5359 0.6591 2.9405 0.5222 0.5992 0.9420 0.7108 3.5611 1.4715 0.7674 3.3491 0.7750 1.8049 0.8038 2.2795 1.1844 1.0892 0.8310 1.0014 0.8654 1.1412 1.9692 1.1868 1.6408 2.2413 1.4293 3.5918 5.4568 6.6161 6.1251 1.5850 2.9823 3.0409 2.6543 8.5518 9.6665 9.3823 6.0234 6.2861 6.3461 6.4268 6.5144 6.5708 6.6414 6.8882 6.8235 7.7116 7.8977 1.1820 0.9451 0.8092 2.6543 3.4447 6.5203 1.1334 5.5496 61.6575 63.7773 36.1670 11.0964 39.1913 42.9090 41.7016 7.0847 4.7595 0.0553 12.9185 1.7862 182.7995 78.0915 13.5135 3.1040 3.2244 120.8122 2.4194 16.8467 35.5809 18.5313 111.1110 1.8187 20.7566 0.4427 49.2515 43.2693 8.2628 39.7958 79.9853 0.4091 0.3169 45.1673 24.6016 1.3689 2.2459 17.8445 15.0043 141.1503 3.3456 0.8445 15.0406 9.5935 56.5346 10.1444 121.4529 2.5242 8.4593 4.5402 13.0204 192.1985 16.8021 9.2966 78.7334 158.4223 40.3235 13.8473 54.1208 1.6144 3.1773 7.3515 31.2435 17.9215 3.2656 6.2856 0.6079 1.2475 50.1685 64.9628 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.04 0.02 -0.02 0.10 -0.19 0.23 -0.11 0.00 -0.09 -0.04 0.12 -0.01 0.02 0.04 -0.02 0.00 -0.01 0.00 0.03 0.15 -0.01 0.01 0.03 -0.02 0.02 0.00 -0.02 0.00 -0.03 -0.02 0.01 0.00 0.00 0.03 0.14 0.01 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