Gaussian 09 GINC-KIMIK2068 CBGUSER 000127991 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.16499999999985 0 1 AuxInfo=1/0/N:16,12,15,8,10,11,9,14,13,7,3,4,5,6,2,1/E:(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:29SOOOO1O1NCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;s8;s7s8;s9;s9;s2s11;s3s13;s12s14;s7;s8;s8;s10;s10;s11;s12;s15;s7;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5164.inp" -scrdir="/scratch/" chk=000127991.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 000127991 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 2 4 5 6 13 14 28 29 10 16 24 9 10 17 18 11 12 19 20 13 21 15 22 14 15 23 25 26 27 1.6995 1.6588 1.4175 1.4216 1.3792 1.37 0.992 0.9839 1.4957 1.4896 1.0267 1.5016 1.5407 1.1119 1.1091 1.4033 1.4047 1.113 1.1115 1.3958 1.0937 1.3965 1.0912 1.415 1.401 1.0872 1.1027 1.1002 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 14 1 10 10 16 9 9 9 10 10 17 8 8 11 7 7 7 8 8 19 9 9 13 9 9 15 2 2 11 3 3 13 12 12 14 7 7 7 25 25 26 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 5 6 5 6 6 13 28 29 16 24 24 10 17 18 17 18 18 11 12 12 8 19 20 19 20 20 13 21 21 15 22 22 11 14 14 13 15 15 14 23 23 25 26 27 26 27 27 90.0875 110.5858 108.6407 110.227 109.843 122.627 118.4093 111.3917 115.3789 111.493 109.4648 108.9053 110.4921 111.0533 110.6087 109.2936 110.4061 104.8481 119.9385 120.347 119.713 108.6705 108.1582 113.5624 109.6937 110.0659 106.6179 119.4303 120.763 119.8065 121.1199 119.6187 119.2613 121.2084 117.9168 120.7436 116.4353 123.8988 119.6654 119.3262 120.2511 120.4224 109.5182 115.1005 108.5352 108.1099 106.9018 108.3691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 2 5 6 1 1 28 28 16 16 16 24 24 24 10 10 10 24 24 24 10 10 17 17 18 18 9 9 9 17 17 17 18 18 18 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 2 2 11 11 3 3 13 13 1 1 1 1 1 1 2 2 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 4 4 4 13 13 14 14 10 10 10 10 10 10 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 13 13 13 29 29 29 11 14 13 15 8 19 20 8 19 20 25 26 27 25 26 27 11 12 11 12 11 12 7 19 20 7 19 20 7 19 20 13 21 13 21 15 22 15 22 2 14 2 14 14 23 14 23 3 15 3 15 12 23 12 23 -177.3074 -65.5981 71.669 11.5314 -100.5103 121.4301 -64.994 119.1403 -178.2437 2.0082 -178.9547 -59.9305 58.1937 60.4815 179.5057 -62.3701 63.4021 -58.6193 179.7731 -175.7066 62.272 -59.3356 86.153 -93.4079 -152.3927 28.0464 -36.4091 144.0299 174.2816 56.2255 -60.7832 51.7915 -66.2646 176.7267 -63.0379 178.906 61.8973 -179.3939 0.7411 0.1699 -179.6951 179.7523 -0.1792 0.1903 -179.7412 -176.0683 -0.3191 3.798 179.5473 -0.3983 179.8133 179.5335 -0.255 -3.7627 175.9966 -179.6486 0.1108 179.9868 -0.2251 0.2464 -179.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7021 LenP2D= 22612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.88D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00301 0.00431 0.00505 0.00676 0.01045 0.01527 0.01616 0.01713 0.01994 0.02046 0.02060 0.02091 0.02095 0.02109 0.02136 0.02167 0.04051 0.04192 0.04293 0.05410 0.05536 0.05773 0.06799 0.07342 0.08977 0.09180 0.10812 0.12347 0.12643 0.12716 0.14024 0.15381 0.15972 0.16001 0.16011 0.16018 0.16117 0.16343 0.17054 0.19143 0.20042 0.20723 0.21403 0.22417 0.22731 0.23223 0.23695 0.24454 0.24961 0.25894 0.28427 0.29554 0.31890 0.32274 0.32402 0.32483 0.32720 0.33163 0.33234 0.33395 0.33472 0.33815 0.34427 0.34645 0.34955 0.36184 0.38335 0.40080 0.41947 0.43501 0.44310 0.45643 0.46290 0.48478 0.49751 0.52974 0.53904 0.62005 0.62410 1.07768 RFO step: Lambda=-1.07558606D-07. 1 2 3 0.00198782 0.00000178 0.00000000 0.00000111 0.00000005 0.00000005 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 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 4.13907 3.44896 3.07033 3.04368 2.54868 2.65042 1.86889 1.91718 2.77423 2.78216 1.94140 2.86900 2.93357 2.08783 2.09401 2.65923 2.69386 2.09445 2.11574 2.70297 2.07069 2.67051 2.07148 2.73092 2.65713 2.07332 2.08938 2.10905 2.08601 1.61237 1.84194 2.09039 1.91439 1.84519 2.09405 1.94745 1.95406 1.80440 2.02592 1.96959 1.97778 1.93996 1.94178 1.92287 1.88735 1.89873 1.87116 2.11505 2.10277 2.06371 1.93468 1.88822 1.97941 1.90780 1.89769 1.85341 2.12636 2.11713 2.03924 2.12546 2.08015 2.07755 2.11849 2.10388 2.06010 2.02917 2.14788 2.10614 2.08343 2.09462 2.10510 1.91161 1.99098 1.91468 1.87612 1.87841 1.88849 -1.75761 0.18308 2.61187 0.59166 -1.28340 2.71868 -1.85446 1.32870 -3.10119 0.03855 -3.01525 -0.92368 1.12750 0.94329 3.03486 -1.19714 1.07771 -1.02571 3.13582 -2.88457 1.29520 -0.82646 1.44488 -1.63381 -2.73390 0.47060 -0.66117 2.54333 3.11683 1.03700 -0.97919 0.98060 -1.09923 -3.11541 -1.04614 -3.12596 1.14103 -3.10592 0.06900 -0.02587 -3.13413 3.07806 -0.05529 -0.00245 -3.13580 -3.04903 0.05200 0.06065 -3.12150 0.00278 -3.12989 3.13614 0.00347 -0.09307 3.05032 3.08873 -0.05106 -3.11503 0.01758 0.02463 -3.12594 0.00000 -0.00003 -0.00001 0.00001 -0.00008 -0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00007 0.00011 0.00001 -0.00003 -0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 -0.00025 0.00007 0.00006 -0.00017 -0.00004 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00007 0.00005 0.00002 -0.00001 0.00012 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00010 -0.00045 0.00045 -0.00007 0.00003 0.00009 -0.00035 0.00002 -0.00015 0.00000 0.00001 -0.00004 -0.00012 0.00007 0.00001 0.00003 0.00005 -0.00004 0.00002 -0.00004 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00006 0.00000 0.00004 0.00002 -0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00011 -0.00010 -0.00009 0.00004 0.00004 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00002 -0.00004 -0.00001 -0.00090 -0.00107 -0.00098 0.00031 0.00085 0.00076 -0.00063 -0.00071 0.00198 0.00220 -0.00019 -0.00016 -0.00015 -0.00015 -0.00012 -0.00010 -0.00008 -0.00014 -0.00013 -0.00011 -0.00016 -0.00016 0.00148 0.00156 0.00149 0.00156 0.00148 0.00156 0.00009 0.00006 0.00009 0.00006 0.00003 0.00006 0.00006 0.00003 0.00007 0.00005 0.00006 -0.00002 -0.00001 -0.00010 -0.00026 -0.00003 -0.00019 0.00005 0.00013 0.00004 0.00012 -0.00004 -0.00017 0.00012 -0.00001 0.00009 -0.00012 0.00002 -0.00019 -0.00007 0.00006 0.00015 0.00029 0.00067 -0.00011 0.00001 0.00000 -0.00015 -0.00010 -0.00003 -0.00004 0.00000 0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00003 -0.00004 0.00004 0.00000 0.00002 0.00006 0.00001 -0.00002 0.00001 0.00010 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00009 -0.00045 0.00083 -0.00004 -0.00014 -0.00013 -0.00012 0.00002 0.00002 -0.00004 -0.00003 0.00003 0.00002 -0.00004 -0.00004 0.00002 -0.00004 0.00008 0.00005 -0.00006 0.00000 0.00003 -0.00005 0.00002 -0.00004 0.00004 -0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00007 -0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00006 0.00004 -0.00002 0.00004 0.00002 -0.00025 -0.00038 -0.00022 0.00025 0.00077 0.00107 -0.00008 -0.00030 0.00008 0.00016 -0.00041 -0.00047 -0.00050 -0.00038 -0.00044 -0.00047 0.00005 0.00013 0.00012 -0.00001 0.00007 0.00006 0.00118 0.00131 0.00120 0.00132 0.00125 0.00137 -0.00109 -0.00103 -0.00101 -0.00106 -0.00100 -0.00099 -0.00115 -0.00109 -0.00108 0.00014 -0.00003 0.00001 -0.00016 -0.00003 0.00000 0.00009 0.00012 -0.00036 -0.00015 -0.00020 0.00001 -0.00004 0.00003 -0.00008 0.00000 0.00049 0.00041 0.00027 0.00020 -0.00019 -0.00026 -0.00010 -0.00018 0.00103 -0.00036 0.00009 0.00006 -0.00032 -0.00014 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00011 0.00009 0.00001 0.00002 0.00018 0.00001 -0.00006 0.00001 0.00014 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00020 -0.00090 0.00128 -0.00010 -0.00012 -0.00004 -0.00047 0.00004 -0.00013 -0.00004 -0.00002 0.00000 -0.00010 0.00003 -0.00003 0.00005 0.00001 0.00004 0.00007 -0.00009 0.00001 0.00006 -0.00004 0.00004 -0.00003 -0.00002 -0.00002 0.00006 0.00006 -0.00011 -0.00001 0.00000 0.00001 0.00006 0.00008 -0.00013 -0.00006 0.00002 0.00004 0.00002 0.00003 -0.00005 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00002 -0.00115 -0.00145 -0.00120 0.00056 0.00162 0.00182 -0.00072 -0.00101 0.00206 0.00235 -0.00060 -0.00063 -0.00065 -0.00053 -0.00055 -0.00058 -0.00003 -0.00001 -0.00002 -0.00011 -0.00009 -0.00010 0.00266 0.00286 0.00268 0.00288 0.00273 0.00293 -0.00100 -0.00097 -0.00092 -0.00101 -0.00098 -0.00093 -0.00109 -0.00106 -0.00101 0.00019 0.00003 -0.00001 -0.00017 -0.00013 -0.00026 0.00006 -0.00007 -0.00031 -0.00002 -0.00016 0.00013 -0.00008 -0.00014 0.00005 -0.00001 0.00057 0.00029 0.00029 0.00000 -0.00026 -0.00020 0.00005 0.00011 4.14011 3.44861 3.07041 3.04374 2.54836 2.65029 1.86889 1.91716 2.77421 2.78218 1.94140 2.86901 2.93358 2.08784 2.09398 2.65912 2.69395 2.09447 2.11576 2.70315 2.07070 2.67045 2.07149 2.73106 2.65715 2.07333 2.08938 2.10905 2.08600 1.61218 1.84104 2.09167 1.91429 1.84507 2.09402 1.94698 1.95411 1.80427 2.02588 1.96956 1.97778 1.93986 1.94180 1.92284 1.88740 1.89874 1.87120 2.11511 2.10268 2.06372 1.93474 1.88818 1.97945 1.90777 1.89767 1.85340 2.12642 2.11719 2.03913 2.12545 2.08015 2.07756 2.11855 2.10395 2.05997 2.02911 2.14790 2.10618 2.08345 2.09465 2.10505 1.91162 1.99095 1.91470 1.87612 1.87841 1.88851 -1.75875 0.18163 2.61067 0.59222 -1.28178 2.72050 -1.85518 1.32769 -3.09913 0.04091 -3.01586 -0.92431 1.12685 0.94276 3.03431 -1.19772 1.07768 -1.02572 3.13580 -2.88468 1.29511 -0.82656 1.44754 -1.63094 -2.73122 0.47348 -0.65844 2.54626 3.11583 1.03603 -0.98011 0.97960 -1.10020 -3.11634 -1.04723 -3.12702 1.14002 -3.10573 0.06903 -0.02588 -3.13430 3.07792 -0.05555 -0.00239 -3.13586 -3.04934 0.05198 0.06049 -3.12137 0.00270 -3.13003 3.13619 0.00346 -0.09250 3.05061 3.08902 -0.05106 -3.11529 0.01738 0.02468 -3.12583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000018 0.006871 0.001988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.220761e-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 1 1 1 1 2 3 3 4 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 2 4 5 6 13 14 28 29 10 16 24 9 10 17 18 11 12 19 20 13 21 15 22 14 15 23 25 26 27 2.1903 1.8251 1.6247 1.6106 1.3487 1.4025 0.989 1.0145 1.4681 1.4723 1.0273 1.5182 1.5524 1.1048 1.1081 1.4072 1.4255 1.1083 1.1196 1.4303 1.0958 1.4132 1.0962 1.4451 1.4061 1.0972 1.1057 1.1161 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 14 1 10 10 16 9 9 9 10 10 17 8 8 11 7 7 7 8 8 19 9 9 13 9 9 15 2 2 11 3 3 13 12 12 14 7 7 7 25 25 26 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 5 6 5 6 6 13 28 29 16 24 24 10 17 18 17 18 18 11 12 12 8 19 20 19 20 20 13 21 21 15 22 22 11 14 14 13 15 15 14 23 23 25 26 27 26 27 27 92.3822 105.5355 119.7707 109.6866 105.7214 119.9805 111.5805 111.9596 103.3848 116.0767 112.8491 113.3187 111.1516 111.2556 110.1721 108.137 108.7893 107.2097 121.1832 120.4801 118.2419 110.849 108.187 113.4117 109.309 108.7297 106.1928 121.8314 121.3026 116.8401 121.7796 119.1836 119.0351 121.3804 120.5432 118.0352 116.2628 123.0642 120.6729 119.3719 120.0128 120.6133 109.5274 114.0748 109.703 107.4938 107.6252 108.2027 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 2 5 6 1 1 28 28 16 16 16 24 24 24 10 10 10 24 24 24 10 10 17 17 18 18 9 9 9 17 17 17 18 18 18 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 2 2 11 11 3 3 13 1 1 1 1 1 1 2 2 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 4 4 4 13 13 14 14 10 10 10 10 10 10 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 13 13 13 29 29 29 11 14 13 15 8 19 20 8 19 20 25 26 27 25 26 27 11 12 11 12 11 12 7 19 20 7 19 20 7 19 20 13 21 13 21 15 22 15 22 2 14 2 14 14 23 14 23 3 15 3 15 12 23 12 -100.7035 10.4899 149.6494 33.8998 -73.5334 155.769 -106.2528 76.1288 -177.6852 2.209 -172.7614 -52.9229 64.6009 54.0465 173.8849 -68.5913 61.7483 -58.7687 179.6693 -165.2735 74.2095 -47.3525 82.7857 -93.6102 -156.6408 26.9633 -37.8823 145.7218 178.5811 59.4157 -56.1034 56.1844 -62.981 -178.5001 -59.9392 -179.1046 65.3763 -177.9563 3.9533 -1.482 -179.5724 176.3597 -3.1679 -0.1403 -179.668 -174.6965 2.9796 3.4749 -178.849 0.1593 -179.3295 179.6876 0.1988 -5.3324 174.7707 176.9712 -2.9258 -178.4784 1.0073 1.4114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.16499999999985 AuxInfo=1/0/N:16,12,15,8,10,11,9,14,13,7,3,4,5,6,2,1/E:(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:29SOOOO1O1NCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;s8;s7s8;s9;s9;s2s11;s3s13;s12s14;s7;s8;s8;s10;s10;s11;s12;s15;s7;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.699499 0.000000 3.907703 2.671827 0.000000 1.658762 2.376636 4.431494 0.000000 1.417511 2.567436 3.845998 2.527195 0.000000 1.421641 2.540447 5.012168 2.524575 2.490673 0.000000 7.165264 6.954369 7.828382 8.671323 7.468644 6.457304 0.000000 5.593217 4.932615 5.677629 6.958981 6.076984 5.161772 2.467038 0.000000 4.574414 3.688012 4.176211 5.892128 4.994565 4.487838 3.798771 1.501601 0.000000 5.834045 5.577022 6.375722 7.371367 6.077527 5.295465 1.495687 1.540712 2.499686 0.000000 3.259587 2.417735 3.658740 4.525504 3.899620 3.187297 4.632226 2.515378 1.403251 3.292526 0.000000 5.244884 4.162336 3.696117 6.488195 5.424339 5.479270 4.612250 2.521737 1.404651 3.365462 2.428191 0.000000 2.649665 1.379174 2.367502 3.715391 3.169881 3.186654 5.928340 3.793672 2.417090 4.514035 1.395829 2.785342 0.000000 3.707008 2.394101 1.369975 4.618495 3.828390 4.493739 6.487575 4.310253 2.808697 5.054733 2.443338 2.414422 1.415001 0.000000 4.906027 3.675919 2.445535 5.965324 4.943618 5.494671 5.923675 3.811861 2.439410 4.581710 2.822015 1.396462 2.434632 1.401017 0.000000 7.809506 7.859726 8.735391 9.384476 7.928774 7.064444 1.489571 3.810700 4.962679 2.467484 5.686163 5.694029 6.901054 7.452015 6.918494 0.000000 6.592193 5.772476 6.177613 7.910197 7.048683 6.233814 2.639502 1.111931 2.165828 2.177676 3.399850 2.672409 4.552855 4.820968 4.049560 4.044518 0.000000 5.607841 4.988667 6.148778 6.849439 6.316035 4.972430 2.746380 1.109078 2.158064 2.189851 2.691557 3.369354 4.054071 4.819595 4.544428 4.135925 1.760252 0.000000 6.105629 5.826343 6.199151 7.693498 6.112855 5.781353 2.124481 2.183645 2.720012 1.112997 3.665156 3.140100 4.666491 4.931330 4.281465 2.697138 2.554810 3.107760 0.000000 5.081071 5.110562 6.244775 6.649088 5.314347 4.427748 2.191244 2.187295 2.761567 1.111473 3.072218 3.807683 4.245662 5.001426 4.820212 2.765768 3.101726 2.545281 1.783734 0.000000 3.106381 2.665015 4.526008 4.338146 3.984344 2.578314 4.535444 2.736080 2.176063 3.357495 1.093688 3.425522 2.159203 3.431963 3.915648 5.544097 3.746042 2.525283 3.988798 2.906437 0.000000 6.304559 5.253424 4.589545 7.576585 6.420111 6.481408 4.474660 2.724833 2.163063 3.460255 3.415313 1.091207 3.876534 3.401083 2.151863 5.534553 2.457180 3.684487 3.063177 4.159640 4.326659 0.000000 5.791800 4.555436 2.722932 6.761683 5.683240 6.495615 6.673161 4.680007 3.422892 5.395626 3.909166 2.159109 3.424668 2.165027 1.087171 7.618126 4.739402 5.479798 4.942542 5.724701 5.002808 2.477581 0.000000 7.201101 7.015329 8.173322 8.619106 7.674974 6.340333 1.026724 2.666273 4.082191 2.077183 4.735132 5.090963 6.104745 6.829140 6.394949 2.064955 2.916929 2.508025 2.979235 2.503682 4.432842 5.065289 7.224981 0.000000 8.061389 8.080720 8.648919 9.684790 8.007459 7.479709 2.128932 4.135009 5.108917 2.740546 5.946607 5.594355 7.042138 7.408483 6.758359 1.102703 4.270265 4.703994 2.498963 3.140832 5.983272 5.319127 7.337235 2.972561 0.000000 7.392356 7.672722 8.774072 8.960130 7.481128 6.560389 2.195344 4.213046 5.217671 2.785092 5.690845 6.078584 6.862831 7.547125 7.199550 1.100162 4.689508 4.431984 3.101908 2.626301 5.409834 6.093432 7.970148 2.504946 1.783396 0.000000 8.811819 8.845249 9.757990 10.357122 8.987832 7.993071 2.116347 4.582089 5.864002 3.412128 6.625806 6.592123 7.889570 8.451772 7.870845 1.102656 4.654936 4.776620 3.693957 3.774972 6.430560 6.344680 8.548351 2.391973 1.771668 1.786278 0.000000 4.853740 3.660784 0.992006 5.365087 4.644611 5.965679 8.274597 6.155055 4.671433 6.843582 4.399833 3.907452 3.221170 1.962726 2.524807 9.165460 6.521554 6.732409 6.536982 6.823246 5.349835 4.629971 2.378724 8.701680 8.979136 9.280473 10.180366 0.000000 2.262407 2.248802 4.001705 0.983879 3.098128 3.222915 8.996399 7.081114 5.915615 7.669858 4.591114 6.381272 3.616020 4.351183 5.732810 9.823055 7.949269 6.982235 7.970692 7.060994 4.548511 7.469127 6.459336 8.953957 10.103215 9.492366 10.794561 4.906472 0.000000 0.6766481 0.2556651 0.2018978 -18.80015 -13.98262 -9.98582 -9.97941 -9.92333 -9.92142 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1.348705 2.418533 3.657546 3.147451 4.325119 5.968373 3.873952 2.479780 4.579064 1.430350 2.836627 0.000000 3.581441 2.426608 1.402542 3.690596 3.490819 5.133419 6.524554 4.370266 2.853622 5.096574 2.465244 2.433796 1.445142 0.000000 4.831871 3.704030 2.469030 4.997582 4.400613 6.399275 5.988094 3.864605 2.480140 4.630992 2.835925 1.413172 2.477648 1.406095 0.000000 8.432791 7.910041 8.804026 9.885730 7.444381 9.232244 1.472258 3.844006 5.021242 2.494573 5.741393 5.765307 6.991926 7.512031 6.983867 0.000000 7.218896 5.820405 6.275657 8.189172 6.664650 8.411241 2.689209 1.104832 2.177567 2.167562 3.434253 2.700705 4.638531 4.884785 4.103233 4.046085 0.000000 6.498427 5.031123 6.263391 7.691399 6.205405 7.448273 2.730269 1.108103 2.166362 2.178503 2.732382 3.403709 4.134795 4.892227 4.605695 4.152185 1.781290 0.000000 6.517006 5.876502 6.267193 7.699662 5.490324 7.647753 2.097452 2.185436 2.770626 1.108336 3.702222 3.207190 4.755850 4.989004 4.345094 2.689943 2.513732 3.093229 0.000000 5.664172 5.061058 6.217425 7.125003 4.872156 6.532531 2.171372 2.186222 2.739476 1.119602 3.031997 3.794687 4.230751 4.960834 4.792070 2.862313 3.088861 2.538755 1.781577 0.000000 4.049939 2.633904 4.574475 5.339417 4.118314 4.917688 4.535253 2.787339 2.187049 3.394996 1.095759 3.439963 2.159140 3.443730 3.931045 5.622467 3.800554 2.583795 4.037324 2.895644 0.000000 6.496495 5.279053 4.631107 7.007647 5.822333 7.970161 4.584411 2.753346 2.181208 3.525915 3.423595 1.096181 3.932792 3.422169 2.168491 5.618061 2.472849 3.711381 3.141605 4.171125 4.350322 0.000000 5.551556 4.600415 2.739843 5.435845 5.053585 7.153435 6.749546 4.734474 3.468765 5.446622 3.932931 2.179879 3.476279 2.179925 1.097156 7.678987 4.793755 5.546160 5.004016 5.699817 5.028160 2.494004 0.000000 8.025750 7.035090 8.261241 9.454671 7.398248 8.807939 1.027344 2.691102 4.118234 2.093303 4.767614 5.158907 6.174589 6.891857 6.467599 2.102480 2.949092 2.499659 2.980677 2.566399 4.477014 5.148997 7.304221 0.000000 8.587173 8.169023 8.729778 9.934475 7.447369 9.498450 2.116180 4.146942 5.169156 2.776640 6.017882 5.657059 7.159607 7.481460 6.822794 1.105652 4.215909 4.700127 2.507884 3.263470 6.082632 5.379105 7.389752 2.988864 0.000000 8.030183 7.739262 8.824976 9.588235 7.032270 8.679463 2.180297 4.291572 5.299829 2.829011 5.774555 6.149504 6.961570 7.599388 7.251987 1.116060 4.732996 4.520541 3.078346 2.747109 5.533199 6.171091 8.007827 2.617951 1.791628 0.000000 9.465217 8.870236 9.828971 10.940099 8.520846 10.214666 2.117051 4.600986 5.910527 3.429032 6.660471 6.669646 7.964402 8.510849 7.945476 1.103868 4.660584 4.763401 3.698061 3.850115 6.477075 6.444856 8.627378 2.389351 1.783283 1.798279 0.000000 4.253435 3.739575 0.988975 3.471806 4.222120 5.775667 8.327904 6.241030 4.746205 6.894184 4.454431 3.953087 3.273102 1.995646 2.553217 9.218588 6.614804 6.841281 6.594018 6.784428 5.393023 4.671645 2.401763 8.785041 9.038333 9.305499 10.243703 0.000000 2.284199 2.608562 1.865708 1.014527 3.042434 3.521439 8.820894 6.892734 5.438959 7.372904 4.511609 5.274475 3.112478 2.877279 4.168449 9.633716 7.594865 7.238491 7.301886 6.889197 5.046392 6.255910 4.547368 9.133254 9.646642 9.448738 10.683008 2.516003 0.000000 0.7326469 0.2181890 0.1845567 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6927 LenP2D= 22139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.42D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1177.72184419021 -1177.30754942515 0.414294765060 -1177.94714639297 -0.639596967815 -1175.77751123846 2.169635154510 -1178.23700924209 -2.459498003630 -1178.28869330115 -0.051684059066 -1178.35897844221 -0.070285141055 -1178.36124852650 -0.002270084293 -1178.36150669969 -0.000258173186 -1178.36154823628 -0.000041536593 -1178.36154982559 -0.000001589312 -1178.36152284398 0.000026981609 -1178.36152202604 0.000000817946 -1178.36152320110 -0.000001175060 -1178.36152327411 -0.000000073012 -1178.36152329982 -0.000000025716 -1178.36152330131 -0.000000001481 -1178.36152330139 -0.000000000081 -1178.36152330139 0.000000000001 -1178.36152330 19 1.175706454295e+03 -5.331323335146e+03 1.697506756969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.68568489e-01 -1.51930490e+00 -1.35580886e-01 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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.076846542 -0.074025541 -0.085942209 -0.010101659 -0.041232619 -0.029785955 -0.021160246 -0.011233622 0.006933658 -0.051797717 0.022934923 -0.020838485 -0.021778379 -0.019643367 0.214827139 0.132659905 0.142736969 -0.078826341 -0.007291349 0.005162739 0.015221547 0.006072272 -0.003344257 -0.004409873 0.006848988 0.001182044 -0.006176946 0.013776526 -0.004692370 -0.004486179 0.001315880 0.002197680 -0.001717312 0.005649473 -0.003457832 0.001480162 0.015425371 -0.017577332 0.002137192 0.004542883 0.006521719 -0.002003282 -0.000364265 -0.001103452 0.001169228 0.008764717 -0.009493600 -0.005319992 -0.001195457 0.003149972 0.004564939 -0.000600335 0.002906406 0.001976989 0.000837256 0.001384646 -0.003489230 -0.002101389 0.003173664 0.000002823 -0.000004411 0.000254624 -0.001596175 0.002938615 -0.001301710 -0.000515046 -0.001572477 -0.006136384 0.002802215 0.000226245 0.000201574 -0.006072834 -0.000904049 -0.001201285 0.001019706 -0.005575148 0.007334199 0.001904921 0.001633357 0.001419054 0.000199139 -0.000634816 0.002789922 -0.001221231 0.001236751 -0.008906764 -0.001838567 0.214827139 0.036961496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1178.46494153138 -1178.46496747084 -0.000025939457 -1178.46484443796 0.000123032875 -1178.46495902597 -0.000114588012 -1178.46496854007 -0.000009514098 -1178.46497049795 -0.000001957877 -1178.46497054827 -0.000000050325 -1178.46497056842 -0.000000020150 -1178.46497057168 -0.000000003259 -1178.46497057190 -0.000000000213 -1178.46497057192 -0.000000000026 -1178.46497057191 0.000000000012 -1178.46497057 12 1.173813774763e+03 -5.225202353553e+03 1.646462870588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74123 1.22709 0.98031 1.00398 1.20784 0.53381 1.79440 1.79484 1.79724 0.20992 0.20959 0.20947 0.65830 0.66590 0.69608 0.40635 0.35572 0.40703 1.13270 0.85895 0.97954 0.92061 1.17362 1.11980 1.01631 0.35426 0.37516 0.39395 1.13224 0.85954 0.93946 0.90636 1.07314 1.15888 1.23591 0.33810 0.38968 0.44463 1.13264 0.85915 0.96527 0.96853 1.02365 1.00343 1.31304 0.43631 0.29824 0.57163 1.13290 0.85886 0.98665 1.01019 1.07484 1.23303 0.93600 0.42406 0.49779 0.35109 1.13292 0.85881 0.99167 1.01383 1.14999 0.91284 1.17702 0.45509 0.32210 0.46557 1.15930 0.83114 0.83093 0.73021 0.96502 1.15678 0.93220 0.17833 0.39398 0.11468 1.17425 0.81416 0.72169 0.69688 0.86946 0.91399 0.89737 0.11778 0.20412 0.15492 1.17440 0.81399 0.75652 0.39107 0.91190 0.87062 0.79860 -0.18317 -0.16139 0.07893 1.17437 0.81426 0.73451 0.61816 0.80144 0.90499 0.91183 0.04820 0.19275 0.15355 1.17440 0.81393 0.75407 0.58559 0.90567 0.89583 0.80556 0.09866 0.21659 0.23083 1.17443 0.81401 0.75736 0.56999 0.92514 0.88269 0.78419 0.14187 0.13764 0.19830 1.17439 0.81398 0.77132 0.32510 0.88786 0.82883 0.83291 0.02281 0.04154 0.15913 1.17448 0.81390 0.77730 0.33526 0.75906 0.91115 0.84425 -0.01875 0.00788 0.13749 1.17431 0.81413 0.74591 0.53633 0.90950 0.89253 0.83862 0.05831 0.15113 0.23039 1.17428 0.81445 0.73367 0.68234 0.91398 0.90135 0.86228 0.19299 0.19146 0.15245 0.51101 0.25586 0.51209 0.27830 0.51419 0.26305 0.51107 0.27269 0.50979 0.22389 0.51413 0.23921 0.51130 0.25750 0.50415 0.22942 0.51221 0.25676 0.51008 0.28420 0.51232 0.26087 0.47417 0.13997 0.45497 0.12799 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 S O O O O O N C C C C C C C C C H H H H H H H H H H H H H 1.100904 -0.324900 -0.477948 -0.571884 -0.505414 -0.479838 -0.292567 -0.564615 0.548529 -0.354060 -0.481116 -0.385621 0.142127 0.257987 -0.351166 -0.619249 0.233135 0.209606 0.222763 0.216235 0.266327 0.246666 0.231199 0.266434 0.231039 0.205716 0.226810 0.385857 0.417046 0.00000 2.68219195e+00 -2.49838418e+00 2.33835792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8175 -6.3503 0.5944 9.3358 -109.5937 -99.2780 -105.0382 28.6783 -4.9792 -7.2089 -4.9570 5.3586 -0.4016 28.6783 -4.9792 -7.2089 172.0171 -156.0067 16.8071 44.7297 -68.2462 17.2904 35.2100 -33.0444 21.9748 4.5224 -5761.4284 -1585.2516 -472.3278 695.8653 -99.2522 373.0500 -94.0586 -70.0137 -71.4385 -1192.7427 -965.2149 -335.7380 -36.3746 -62.2014 88.4609 0 -1178.4649706 9.196E-9 2.651E-5 -3.6854451,3.9840051,-0.29856,21.3216016,-3.7019125,-5.3596366 C01 [X(C9H13N1O5S1)] 2.682192 -2.4983842 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0.000006505 0.000000071 -0.000000673 0.000002014 -0.000026933 -0.000015930 0.000008085 0.000008440 234.16499999999985 AuxInfo=1/0/N:16,12,15,8,10,11,9,14,13,7,3,2;4,5,6,1/E:;(2,3)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.1;2.1,3.1,4.3/rA:29S3O1OOO1O1NCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s7s8;s9;s9;s2s11;s3s13;s12s14;s7;s8;s8;s10;s10;s11;s12;s15;s7;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000127991 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H13NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.16499999999985 0 1 AuxInfo=1/0/N:16,12,15,8,10,11,9,14,13,7,3,2;4,5,6,1/E:;(2,3)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.1;2.1,3.1,4.3/rA:29S3O1OOO1O1NCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s7s8;s9;s9;s2s11;s3s13;s12s14;s7;s8;s8;s10;s10;s11;s12;s15;s7;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6194.inp" -scrdir="/scratch/" chk=000127991-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 000127991 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000133 0.000037 0.089186 0.028110 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.889496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1226.4607310795 194 448 194 65 65 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 29 29 29 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 0 234.16499999999985 AuxInfo=1/0/N:16,12,15,8,10,11,9,14,13,7,3,2;4,5,6,1/E:;(2,3)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.1;2.1,3.1,4.3/rA:29S3O1OOO1O1NCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s7s8;s9;s9;s2s11;s3s13;s12s14;s7;s8;s8;s10;s10;s11;s12;s15;s7;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.190303 0.000000 3.419593 2.755126 0.000000 1.825112 2.908744 2.834322 0.000000 1.624747 3.056717 3.586044 2.822895 0.000000 1.610648 3.300749 4.938378 2.741944 2.801667 0.000000 7.787478 6.936235 7.881111 9.163308 6.983713 8.679770 0.000000 6.288639 4.972150 5.770331 7.397535 5.773994 7.402714 2.487423 0.000000 5.102162 3.709619 4.254222 6.015114 4.680552 6.377389 3.827464 1.518210 0.000000 6.430789 5.598728 6.435149 7.737160 5.617543 7.439378 1.468058 1.552376 2.532923 0.000000 3.928956 2.423625 3.720779 4.969889 3.828224 5.100185 4.630632 2.549033 1.407205 3.314637 0.000000 5.455813 4.183216 3.741281 6.002830 4.906787 6.921092 4.685004 2.555912 1.425530 3.417235 2.431220 0.000000 2.964708 1.348705 2.418534 3.657546 3.147451 4.325120 5.968372 3.873952 2.479780 4.579064 1.430349 2.836627 0.000000 3.581441 2.426609 1.402543 3.690596 3.490819 5.133420 6.524554 4.370267 2.853622 5.096574 2.465244 2.433796 1.445143 0.000000 4.831871 3.704030 2.469029 4.997582 4.400613 6.399275 5.988093 3.864606 2.480140 4.630992 2.835925 1.413172 2.477647 1.406094 0.000000 8.432791 7.910041 8.804026 9.885729 7.444381 9.232244 1.472258 3.844005 5.021241 2.494573 5.741393 5.765307 6.991925 7.512030 6.983867 0.000000 7.218895 5.820404 6.275657 8.189172 6.664650 8.411241 2.689210 1.104832 2.177567 2.167562 3.434253 2.700704 4.638531 4.884785 4.103232 4.046085 0.000000 6.498427 5.031123 6.263391 7.691399 6.205405 7.448273 2.730268 1.108103 2.166363 2.178503 2.732382 3.403710 4.134795 4.892228 4.605695 4.152184 1.781290 0.000000 6.517006 5.876502 6.267192 7.699661 5.490323 7.647753 2.097452 2.185436 2.770626 1.108337 3.702222 3.207190 4.755849 4.989004 4.345094 2.689943 2.513733 3.093229 0.000000 5.664171 5.061058 6.217425 7.125002 4.872156 6.532531 2.171372 2.186221 2.739476 1.119603 3.031997 3.794687 4.230750 4.960834 4.792070 2.862313 3.088862 2.538755 1.781578 0.000000 4.049939 2.633904 4.574476 5.339416 4.118314 4.917689 4.535253 2.787339 2.187050 3.394995 1.095760 3.439963 2.159140 3.443731 3.931044 5.622467 3.800553 2.583795 4.037324 2.895644 0.000000 6.496494 5.279053 4.631107 7.007647 5.822332 7.970161 4.584411 2.753347 2.181207 3.525915 3.423595 1.096180 3.932791 3.422169 2.168492 5.618060 2.472849 3.711381 3.141604 4.171125 4.350321 0.000000 5.551556 4.600415 2.739843 5.435845 5.053585 7.153436 6.749545 4.734475 3.468764 5.446622 3.932930 2.179879 3.476278 2.179925 1.097156 7.678987 4.793754 5.546160 5.004016 5.699817 5.028160 2.494004 0.000000 8.025750 7.035090 8.261241 9.454671 7.398248 8.807940 1.027344 2.691101 4.118234 2.093303 4.767614 5.158907 6.174589 6.891857 6.467599 2.102480 2.949092 2.499659 2.980677 2.566399 4.477014 5.148997 7.304220 0.000000 8.587173 8.169023 8.729779 9.934475 7.447369 9.498450 2.116181 4.146942 5.169156 2.776640 6.017883 5.657059 7.159607 7.481461 6.822794 1.105652 4.215910 4.700127 2.507885 3.263471 6.082631 5.379105 7.389753 2.988864 0.000000 8.030183 7.739262 8.824976 9.588234 7.032270 8.679463 2.180297 4.291572 5.299829 2.829011 5.774555 6.149504 6.961569 7.599388 7.251988 1.116061 4.732997 4.520541 3.078347 2.747110 5.533199 6.171091 8.007827 2.617951 1.791628 0.000000 9.465217 8.870236 9.828971 10.940099 8.520846 10.214666 2.117052 4.600986 5.910527 3.429033 6.660472 6.669646 7.964402 8.510849 7.945476 1.103868 4.660585 4.763401 3.698062 3.850115 6.477075 6.444856 8.627378 2.389351 1.783283 1.798280 0.000000 4.253435 3.739575 0.988974 3.471806 4.222120 5.775668 8.327904 6.241031 4.746206 6.894184 4.454431 3.953087 3.273102 1.995645 2.553217 9.218588 6.614804 6.841281 6.594018 6.784428 5.393023 4.671645 2.401764 8.785041 9.038334 9.305499 10.243703 0.000000 2.284198 2.608562 1.865708 1.014526 3.042434 3.521439 8.820894 6.892734 5.438959 7.372904 4.511609 5.274475 3.112478 2.877279 4.168449 9.633716 7.594865 7.238490 7.301886 6.889196 5.046392 6.255910 4.547368 9.133253 9.646642 9.448738 10.683008 2.516003 0.000000 C9H13NO5S 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 0 234.16499999999985 AuxInfo=1/0/N:16,12,15,8,10,11,9,14,13,7,3,2;4,5,6,1/E:;(2,3)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.1;2.1,3.1,4.3/rA:29S3O1OOO1O1NCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s7s8;s9;s9;s2s11;s3s13;s12s14;s7;s8;s8;s10;s10;s11;s12;s15;s7;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7326469 0.2181890 0.1845567 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= 8001 NPrTT= 40277 LenC2= 6927 LenP2D= 22139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.42D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1177.76578708109 -1177.93879591630 -0.173008835216 -1173.93370708123 4.005088835070 -1177.97697881276 -4.043271731529 -1176.77791054551 1.199068267256 -1178.43217378231 -1.654263236805 -1178.42478808689 0.007385695422 -1178.44967523585 -0.024887148964 -1178.46142157887 -0.011746343018 -1178.46339289890 -0.001971320029 -1178.46424581184 -0.000852912945 -1178.46449503910 -0.000249227259 -1178.46468637943 -0.000191340322 -1178.46475169456 -0.000065315137 -1178.46475639265 -0.000004698085 -1178.46493168543 -0.000175292780 -1178.46492735336 0.000004332066 -1178.46493156380 -0.000004210438 -1178.46493088569 0.000000678112 -1178.46493188225 -0.000000996562 -1178.46493207031 -0.000000188057 -1178.46493207857 -0.000000008267 -1178.46493207982 -0.000000001245 -1178.46493208008 -0.000000000262 -1178.46493208019 -0.000000000114 -1178.46493208016 0.000000000035 -1178.46493208021 -0.000000000049 -1178.46493208 27 1.173813913908e+03 -5.225202641493e+03 1.646463064425e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614106. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.32D-15 1.11D-09 XBig12= 6.05D+04 2.42D+02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.32D-15 1.11D-09 XBig12= 5.79D+03 1.23D+01. 87 vectors produced by pass 2 Test12= 9.32D-15 1.11D-09 XBig12= 3.60D+01 8.11D-01. 87 vectors produced by pass 3 Test12= 9.32D-15 1.11D-09 XBig12= 4.90D-02 3.78D-02. 63 vectors produced by pass 4 Test12= 9.32D-15 1.11D-09 XBig12= 2.05D-05 4.38D-04. 12 vectors produced by pass 5 Test12= 9.32D-15 1.11D-09 XBig12= 1.48D-09 6.87D-06. 3 vectors produced by pass 6 Test12= 9.32D-15 1.11D-09 XBig12= 3.25D-13 9.97D-08. 1 vectors produced by pass 7 Test12= 9.32D-15 1.11D-09 XBig12= 2.98D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.99D-13 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.384 3.151 192.197 -0.768 -9.770 109.717 2931.591 259.972 639.364 -26.320 3.458 282.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1463.300S Tue Oct 3 04:31:23 2017 -88.29356 -18.85000 -18.79849 -18.79275 -18.79119 -18.78825 -14.00263 -10.01209 -9.99061 -9.94798 -9.94766 -9.94558 -9.94002 -9.93516 -9.92624 -9.92147 -7.88421 -5.90455 -5.90359 -5.89956 -1.02482 -0.99540 -0.94856 -0.91154 -0.89768 -0.83914 -0.80802 -0.73718 -0.69763 -0.67943 -0.62394 -0.61405 -0.59937 -0.57372 -0.55062 -0.52971 -0.48670 -0.46903 -0.45377 -0.45153 -0.44001 -0.42754 -0.41750 -0.41462 -0.40519 -0.40230 -0.39411 -0.37773 -0.37564 -0.36037 -0.34998 -0.34643 -0.33972 -0.33610 -0.32205 -0.31936 -0.30508 -0.27535 -0.27360 -0.25903 -0.25043 -0.24510 -0.24314 -0.22340 -0.18586 -0.17609 -0.08480 -0.06450 -0.05342 -0.02413 -0.00999 0.02972 0.04637 0.05549 0.06823 0.08062 0.09313 0.10251 0.10402 0.11834 0.13322 0.13518 0.14115 0.14794 0.15334 0.15704 0.16546 0.16737 0.17608 0.19877 0.20920 0.21122 0.22409 0.23404 0.24886 0.25559 0.26970 0.27673 0.29734 0.30252 0.31284 0.31874 0.32460 0.33212 0.33980 0.34925 0.35645 0.36732 0.38078 0.38341 0.38902 0.39826 0.40319 0.43200 0.43248 0.45373 0.46850 0.47883 0.48777 0.50146 0.51562 0.52850 0.53787 0.55948 0.56511 0.59378 0.60345 0.60564 0.61467 0.62281 0.63644 0.64637 0.66619 0.69695 0.71272 0.71375 0.74371 0.75115 0.76767 0.77389 0.78690 0.79578 0.81409 0.83493 0.85707 0.86374 0.88903 0.89687 0.91192 0.94034 0.94420 0.95733 0.98149 0.98553 1.01415 1.02730 1.04723 1.06537 1.07627 1.09330 1.09822 1.13582 1.17014 1.17570 1.19109 1.28186 1.31632 1.35945 1.38052 1.39920 1.47327 1.57377 1.69263 1.71879 5.00666 5.03285 5.08965 7.13977 22.26372 22.48848 22.51947 22.54345 22.57130 22.60711 22.64411 22.66045 22.74239 31.47159 41.38050 41.38603 41.44699 41.47070 41.53770 191.33621 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 S O O O O O N C C C C C C C C C H H H H H H H H H H H H H 1.100959 -0.324928 -0.477939 -0.571898 -0.505443 -0.479854 -0.292523 -0.564689 0.548583 -0.354050 -0.481239 -0.385575 0.142212 0.258051 -0.351264 -0.619289 0.233151 0.209611 0.222746 0.216241 0.266347 0.246647 0.231214 0.266425 0.231047 0.205726 0.226817 0.385858 0.417055 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 S O O O O O N C C C C C C C C C 1.100959 -0.324928 -0.092081 -0.154843 -0.505443 -0.479854 -0.026097 -0.121926 0.548583 0.084938 -0.214892 -0.138928 0.142212 0.258051 -0.120050 0.044301 0.00000 2.87275392e+00 2.24739568e+00 -4.34066673e-01 4.64384233e+02 3.15057498e+00 1.92197069e+02 -7.67532453e-01 -9.76961029e+00 1.09717205e+02 -11.0940 -4.5670 -1.2927 -0.0013 -0.0012 0.0015 18.8979 26.2777 41.0373 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 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 18.7660 26.2305 40.9946 65.2768 78.9040 95.5739 98.8717 113.8078 133.2640 162.6135 175.0640 218.2567 253.8671 271.3573 291.5035 305.6770 310.7754 324.3143 346.0077 370.6353 400.0494 409.3906 457.6994 465.3312 522.0374 546.1000 552.1680 580.2458 598.6467 638.7103 726.3729 742.9407 762.2365 793.6940 813.1432 835.5556 902.1623 940.2380 943.4473 946.0322 970.7555 1017.0742 1031.7850 1090.7566 1104.6692 1121.6116 1158.6384 1163.7882 1173.5308 1204.1691 1222.2008 1251.0065 1263.5320 1268.0377 1283.3483 1294.1821 1356.6435 1380.6814 1408.2341 1436.4305 1450.0393 1466.2125 1473.7259 1478.4096 1486.2545 1494.2458 1560.6824 1594.0908 2860.5845 2894.2983 2985.7786 3003.2364 3020.8139 3059.1687 3082.5931 3121.1862 3146.1830 3152.1098 3230.5157 3467.5546 3590.0975 4.3209 7.1547 6.5092 5.8182 2.3294 3.4260 2.9327 6.3035 5.6198 7.2921 4.1176 1.4116 2.8105 9.1600 5.4478 4.6795 6.1328 4.8818 5.1795 1.1814 9.6843 3.4036 4.7874 3.5606 3.0426 2.4113 2.6426 4.0985 1.7922 2.4951 4.7218 4.4610 4.3056 1.1984 1.4655 16.7557 1.6107 4.8195 1.9379 2.5633 2.1192 2.0975 2.3647 1.6914 1.4018 1.6096 1.7172 1.3635 3.3457 1.5260 1.6474 2.0719 1.8879 1.2119 1.2942 1.7393 1.3274 4.9539 3.7249 1.1467 1.2238 1.0653 1.1664 2.4224 1.0858 1.0542 5.5770 6.5204 1.0708 1.0537 1.0659 1.0832 1.0786 1.1009 1.0995 1.0885 1.0952 1.0933 1.0676 1.0750 1.0660 0.0009 0.0029 0.0064 0.0146 0.0085 0.0184 0.0169 0.0481 0.0588 0.1136 0.0744 0.0396 0.1067 0.3974 0.2727 0.2576 0.3490 0.3025 0.3654 0.0956 0.9132 0.3361 0.5909 0.4543 0.4885 0.4237 0.4747 0.8130 0.3784 0.5997 1.4678 1.4507 1.4739 0.4448 0.5709 6.8923 0.7724 2.5103 1.0163 1.3516 1.1767 1.2783 1.4832 1.1856 1.0079 1.1930 1.3582 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