Gaussian 09 GINC-KIMIK2024 CBGUSER 000245503 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.16839999999985 0 1 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,13,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:29SOOOOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s1;s1;s4s8;s5s9s10;s2s6s8;s3s7s9;s2;s3;s14;s15;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4065.inp" -scrdir="/scratch/" chk=000245503.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245503 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 14 14 14 15 15 15 16 16 16 17 17 17 8 9 12 14 13 15 10 28 11 29 12 13 10 12 11 13 11 16 18 19 17 20 21 22 23 24 25 26 27 1.7407 1.7319 1.3677 1.4752 1.3928 1.4701 1.3494 1.0058 1.3489 1.0272 1.2141 1.2046 1.3727 1.4576 1.3741 1.4486 1.4671 1.5125 1.1035 1.1035 1.5122 1.1042 1.1042 1.0962 1.0993 1.0993 1.0987 1.0985 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 13 10 11 1 1 10 1 1 11 4 4 8 5 5 9 2 2 6 3 3 7 2 2 2 16 16 18 3 3 3 17 17 20 14 14 14 22 22 23 15 15 15 25 25 26 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 14 15 28 29 10 12 12 11 13 13 8 11 11 9 10 10 6 8 8 7 9 9 16 18 19 18 19 19 17 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 92.6173 116.0959 117.49 110.7177 110.6981 111.6643 115.6483 132.6874 111.0466 120.5705 128.3829 124.5154 123.8612 111.6234 129.0561 117.8955 113.0484 122.1622 112.1969 125.6409 121.0703 108.3196 130.61 103.3736 107.6407 107.6418 113.8028 113.8028 110.0103 103.9352 107.3466 107.347 113.7952 113.7952 110.037 111.2844 111.342 111.3422 108.1272 108.1273 106.4126 110.893 111.7858 111.7857 107.4128 107.4129 107.3164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 14 14 12 12 12 15 15 13 13 13 28 28 29 29 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 4 4 8 8 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 9 9 12 12 14 14 14 13 13 15 15 15 10 10 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 12 11 13 6 8 16 18 19 7 9 17 20 21 8 11 9 10 4 11 4 11 2 6 2 6 5 10 5 10 3 7 3 7 5 9 5 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 0.0 179.9998 -0.0001 -180.0 -0.0004 -179.9988 -179.9918 59.2835 -59.2666 0.0004 -179.9998 -179.9968 59.1383 -59.1317 -179.9998 0.0 0.0001 -179.9998 179.9999 0.0 0.0001 -179.9998 179.9961 -0.0023 -0.0042 179.9975 -179.9998 0.0001 0.0002 -180.0 179.9993 -0.0008 -0.0006 179.9992 0.0 -179.9999 179.9998 -0.0001 -179.9971 -59.2865 59.2919 -63.553 57.1577 175.7361 63.5573 -175.732 -57.1536 -179.9997 -60.1635 60.1641 -63.5671 56.2691 176.5967 63.5672 -176.5966 -56.2689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 174 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= 8515 NPrTT= 43170 LenC2= 7184 LenP2D= 22798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.14D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00601 0.00605 0.00697 0.00765 0.01326 0.01446 0.01548 0.01562 0.01591 0.01644 0.01787 0.01801 0.01950 0.02008 0.02119 0.02168 0.02361 0.02367 0.05380 0.05444 0.05511 0.05559 0.05628 0.05702 0.05830 0.05878 0.11132 0.11284 0.13460 0.13533 0.15430 0.15869 0.16000 0.16000 0.16000 0.16003 0.16087 0.16532 0.19490 0.21935 0.22235 0.23872 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25012 0.25445 0.25904 0.28287 0.31100 0.31132 0.31624 0.33225 0.33225 0.33297 0.33298 0.33756 0.33780 0.33845 0.33852 0.34005 0.34150 0.35254 0.35465 0.36298 0.36880 0.37744 0.42630 0.44262 0.45289 0.47432 0.49949 0.51644 0.52820 0.55521 0.72836 0.91821 1.00184 RFO step: Lambda=-5.42677815D-07. 1 2 0.00051281 0.00000017 0.00000007 0.00000003 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 3.43418 3.41234 2.62863 2.82889 2.71880 2.82882 2.61269 1.88290 2.61082 1.91079 2.38320 2.36261 2.64020 2.77127 2.63870 2.74477 2.72504 2.88082 2.08855 2.08855 2.88214 2.08646 2.08646 2.08891 2.08455 2.08455 2.08804 2.08605 2.08605 1.56199 2.01350 2.02123 1.88805 1.87250 1.95713 2.02466 2.30139 1.94787 2.12882 2.20650 2.21090 2.10779 1.96450 2.22513 2.06477 1.99329 2.16166 1.96021 2.16132 2.13116 1.90809 2.24394 1.85831 1.88944 1.88944 1.96826 1.96826 1.88716 1.87395 1.88129 1.88129 1.96554 1.96554 1.89259 1.91523 1.93485 1.93485 1.89389 1.89389 1.89011 1.90799 1.94290 1.94290 1.88405 1.88405 1.90009 0.00001 -3.14159 0.00000 3.14159 0.00003 3.14155 -3.14156 1.02094 -1.02087 0.00002 3.14158 -3.14155 1.01984 -1.01974 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14157 -0.00005 0.00002 3.14154 -3.14159 0.00000 0.00000 -3.14159 -3.14157 -0.00001 0.00002 3.14158 0.00000 -3.14159 3.14159 0.00000 -3.14158 -1.04989 1.04992 -1.07190 1.01979 3.11960 1.07193 -3.11957 -1.01976 3.14159 -1.06173 1.06173 -1.07343 1.00643 3.12989 1.07343 -3.12989 -1.00643 0.00003 0.00005 -0.00014 0.00003 0.00030 -0.00004 0.00000 -0.00001 -0.00006 0.00011 -0.00003 -0.00037 0.00000 0.00009 -0.00002 0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00003 -0.00005 0.00004 0.00000 0.00008 0.00004 0.00003 -0.00009 0.00006 0.00005 0.00002 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00005 -0.00003 -0.00002 0.00000 -0.00015 0.00015 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00013 -0.00003 0.00010 -0.00002 -0.00003 0.00004 -0.00007 0.00008 -0.00006 -0.00014 -0.00012 -0.00008 -0.00015 -0.00014 0.00008 -0.00010 -0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00011 0.00012 -0.00016 -0.00008 -0.00003 -0.00018 0.00021 -0.00001 0.00001 0.00000 -0.00008 0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00006 0.00006 0.00000 -0.00004 -0.00020 0.00024 -0.00011 -0.00005 -0.00005 0.00004 0.00004 0.00011 -0.00009 -0.00002 -0.00002 0.00002 0.00002 0.00009 0.00006 0.00002 0.00002 -0.00003 -0.00003 -0.00004 0.00010 0.00000 0.00000 -0.00003 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00010 -0.00009 -0.00012 0.00010 0.00012 0.00009 0.00000 0.00003 -0.00003 -0.00007 -0.00004 -0.00010 0.00007 0.00010 0.00004 0.00015 0.00020 -0.00022 0.00011 0.00071 -0.00010 0.00007 -0.00002 -0.00010 0.00027 0.00002 -0.00031 0.00000 0.00027 0.00011 0.00027 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00007 0.00007 -0.00002 0.00010 0.00010 -0.00016 0.00010 -0.00013 0.00070 0.00014 0.00012 -0.00026 0.00014 0.00012 -0.00006 -0.00006 0.00006 -0.00008 0.00002 0.00009 0.00000 -0.00010 0.00022 -0.00011 -0.00012 -0.00018 -0.00027 0.00045 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00022 -0.00002 -0.00002 -0.00004 -0.00004 -0.00010 0.00013 0.00000 0.00000 -0.00005 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00016 0.00017 -0.00002 0.00000 -0.00003 -0.00007 0.00007 0.00000 0.00004 -0.00005 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00016 0.00017 -0.00015 0.00018 -0.00002 -0.00001 -0.00002 -0.00001 -0.00011 0.00005 -0.00010 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00009 -0.00002 0.00006 -0.00010 0.00001 0.00010 -0.00007 0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00006 0.00003 0.00005 0.00001 0.00014 0.00028 -0.00035 0.00009 0.00081 -0.00012 0.00004 0.00002 -0.00017 0.00035 -0.00004 -0.00045 -0.00012 0.00019 -0.00004 0.00012 0.00008 -0.00007 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00006 0.00006 -0.00003 0.00008 0.00008 -0.00016 0.00021 -0.00002 0.00054 0.00006 0.00009 -0.00044 0.00035 0.00011 -0.00005 -0.00006 -0.00002 -0.00004 0.00006 0.00011 0.00000 -0.00010 0.00017 -0.00005 -0.00012 -0.00022 -0.00047 0.00069 -0.00012 -0.00005 -0.00006 0.00004 0.00004 0.00013 -0.00016 0.00000 -0.00001 0.00000 0.00000 0.00015 0.00028 -0.00001 -0.00001 -0.00006 -0.00006 -0.00014 0.00024 0.00000 0.00000 -0.00008 -0.00008 -0.00008 -0.00001 -0.00001 0.00001 0.00002 -0.00016 0.00016 -0.00002 0.00003 -0.00007 -0.00007 0.00007 0.00000 0.00008 -0.00009 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00016 0.00016 -0.00014 0.00017 -0.00002 -0.00001 -0.00002 -0.00001 -0.00010 0.00005 -0.00010 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00010 -0.00013 -0.00003 -0.00022 0.00012 0.00022 0.00002 0.00000 0.00005 -0.00006 -0.00010 -0.00005 -0.00016 0.00010 0.00016 0.00005 3.43433 3.41262 2.62828 2.82897 2.71961 2.82870 2.61272 1.88292 2.61066 1.91114 2.38315 2.36216 2.64008 2.77145 2.63866 2.74490 2.72512 2.88075 2.08852 2.08852 2.88211 2.08645 2.08645 2.08891 2.08461 2.08461 2.08801 2.08613 2.08613 1.56183 2.01371 2.02121 1.88858 1.87256 1.95723 2.02422 2.30174 1.94798 2.12877 2.20644 2.21088 2.10775 1.96455 2.22524 2.06476 1.99318 2.16183 1.96016 2.16120 2.13094 1.90763 2.24462 1.85819 1.88938 1.88938 1.96830 1.96830 1.88729 1.87379 1.88129 1.88129 1.96554 1.96554 1.89274 1.91550 1.93484 1.93484 1.89382 1.89382 1.88996 1.90822 1.94290 1.94289 1.88398 1.88398 1.90001 -0.00001 3.14159 0.00001 -3.14158 -0.00012 -3.14147 -3.14158 1.02097 -1.02094 -0.00005 -3.14153 -3.14155 1.01992 -1.01983 -3.14159 0.00000 -0.00002 3.14157 -3.14159 0.00001 0.00000 -3.14159 3.14146 0.00011 -0.00013 -3.14147 3.14158 0.00000 -0.00002 3.14158 3.14151 0.00004 -0.00007 -3.14155 0.00000 3.14159 -3.14159 0.00000 -3.14158 -1.04980 1.04982 -1.07202 1.01976 3.11938 1.07204 -3.11936 -1.01974 3.14159 -1.06168 1.06167 -1.07354 1.00638 3.12973 1.07353 -3.12974 -1.00639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000053 0.001961 0.000513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.220738e-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 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 14 14 14 15 15 15 16 16 16 17 17 17 8 9 12 14 13 15 10 28 11 29 12 13 10 12 11 13 11 16 18 19 17 20 21 22 23 24 25 26 27 1.8173 1.8057 1.391 1.497 1.4387 1.4969 1.3826 0.9964 1.3816 1.0111 1.2611 1.2502 1.3971 1.4665 1.3963 1.4525 1.442 1.5245 1.1052 1.1052 1.5252 1.1041 1.1041 1.1054 1.1031 1.1031 1.1049 1.1039 1.1039 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0004|-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 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 8 12 13 10 11 1 1 10 1 1 11 4 4 8 5 5 9 2 2 6 3 3 7 2 2 2 16 16 18 3 3 3 17 17 20 14 14 14 22 22 23 15 15 15 25 25 26 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 14 15 28 29 10 12 12 11 13 13 8 11 11 9 10 10 6 8 8 7 9 9 16 18 19 18 19 19 17 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 89.4956 115.3652 115.8079 108.177 107.2864 112.1356 116.0046 131.8599 111.6046 121.9725 126.4229 126.6752 120.7675 112.5573 127.4906 118.3025 114.2069 123.8541 112.3115 123.8343 122.1063 109.3256 128.5681 106.4733 108.2568 108.257 112.7728 112.773 108.1263 107.3693 107.7901 107.7902 112.617 112.617 108.4377 109.7343 110.8587 110.8588 108.5117 108.5117 108.2952 109.3195 111.3199 111.3198 107.9483 107.9484 108.8674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0002|-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 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 9 9 8 8 14 14 12 12 12 15 15 13 13 13 28 28 29 29 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 4 4 8 8 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 8 9 9 12 12 14 14 14 13 13 15 15 15 10 10 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 12 11 13 6 8 16 18 19 7 9 17 20 21 8 11 9 10 4 11 4 11 2 6 2 6 5 10 5 10 3 7 3 7 5 9 5 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 0.0003 180.0002 -0.0002 -180.0002 0.0018 -180.0022 -179.9983 58.4955 -58.4917 0.0009 -180.0007 -179.9973 58.4322 -58.4268 -180.0 0.0 0.0002 180.0003 -180.0003 -0.0003 -0.0001 -180.0001 180.0011 -0.0029 0.0009 -180.0031 180.0002 0.0001 0.0002 180.0001 180.0012 -0.0005 0.0013 -180.0005 0.0 180.0001 -180.0 0.0001 -179.999 -60.1541 60.156 -61.4152 58.4297 178.7398 61.4168 -178.7383 -58.4282 179.9999 -60.8328 60.8326 -61.5032 57.6642 179.3295 61.5029 -179.3297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.16839999999985 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,13,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:29SOOOOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s1;s1;s4s8;s5s9s10;s2s6s8;s3s7s9;s2;s3;s14;s15;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.934586 0.000000 3.946252 6.984502 0.000000 3.896002 2.812914 5.181882 0.000000 3.898229 5.292485 2.670616 2.851003 0.000000 2.976097 2.261065 6.815498 4.334642 5.966311 0.000000 3.166488 6.992281 2.263381 6.055787 4.329312 6.092724 0.000000 1.740679 2.345565 4.745670 2.409244 3.587958 2.379311 4.657273 0.000000 1.731933 4.830483 2.303618 3.645427 2.458385 4.513423 2.412702 2.510953 0.000000 2.584259 2.916400 4.202406 1.349446 2.413258 3.683269 4.777924 1.372682 2.370478 0.000000 2.568496 4.345520 2.750516 2.485880 1.348928 4.700098 3.672783 2.349658 1.374124 1.467105 0.000000 2.711309 1.367701 6.180861 3.125856 4.966756 1.214078 5.857909 1.457643 3.908037 2.592714 3.788145 0.000000 2.765850 6.262559 1.392822 4.991772 3.124738 5.729623 1.204624 3.925539 1.448573 3.780014 2.541351 5.270376 0.000000 5.124007 1.475195 8.420420 4.188983 6.763300 2.679394 8.266088 3.707228 6.218023 4.391393 5.813624 2.412843 7.625906 0.000000 5.204255 8.440401 1.470064 6.627198 3.986406 8.147147 2.706818 6.173603 3.682738 5.672427 4.218177 7.589848 2.447714 9.866268 0.000000 6.276464 2.344361 9.171973 4.359652 7.169058 4.138404 9.328059 4.671716 7.111561 4.981820 6.448833 3.630065 8.556301 1.512502 10.640612 0.000000 6.294131 9.096499 2.349129 6.915752 4.078451 9.131883 4.163940 6.969385 4.623722 6.203662 4.751550 8.424154 3.666556 10.561749 1.512160 11.159249 0.000000 5.250604 2.092983 8.702913 4.771585 7.208872 2.632480 8.386312 4.013706 6.469364 4.834802 6.193665 2.666275 7.830973 1.103506 10.122143 2.202865 10.889000 0.000000 5.250536 2.092998 8.702910 4.771630 7.208906 2.632270 8.386271 4.013663 6.469341 4.834811 6.193674 2.666170 7.830949 1.103507 10.122138 2.202866 10.889028 1.807993 0.000000 5.370186 8.764879 2.085236 7.113552 4.595823 8.314497 2.660129 6.474395 4.003523 6.096764 4.690104 7.844899 2.695504 10.158061 1.104173 10.998719 2.202988 10.455720 10.298075 0.000000 5.370155 8.764862 2.085240 7.113575 4.595856 8.314484 2.660040 6.474387 4.003505 6.096772 4.690114 7.844889 2.695461 10.158039 1.104173 10.998727 2.202988 10.298056 10.455665 1.809380 0.000000 7.220017 3.332370 10.244162 5.452783 8.265231 4.830801 10.318934 5.677909 8.150173 6.064379 7.531279 4.523611 9.589010 2.166321 11.710991 1.096179 12.250659 2.587228 2.587255 12.053101 12.053099 0.000000 6.391894 2.585866 9.026719 4.102918 6.908445 4.544819 9.340325 4.738828 7.067571 4.862329 6.299683 3.888552 8.506686 2.169435 10.490448 1.099331 10.925436 2.550771 3.112824 10.952523 10.806136 1.777637 0.000000 6.391879 2.585915 9.026771 4.103034 6.908543 4.544716 9.340334 4.738837 7.067601 4.862394 6.299749 3.888512 8.506713 2.169437 10.490498 1.099331 10.925522 3.112826 2.550750 10.806146 10.952584 1.777638 1.760682 0.000000 7.264534 10.182590 3.334228 8.012511 5.171275 10.149292 4.855033 8.029780 5.636179 7.296588 5.840249 9.480299 4.557800 11.644722 2.163046 12.256704 1.098699 11.957910 11.957936 2.582853 2.582855 13.347626 12.020879 12.020963 0.000000 6.388123 8.926541 2.607396 6.633238 3.826767 9.119914 4.577290 6.897927 4.697301 6.034285 4.635915 8.345297 3.936567 10.393468 2.173988 10.910230 1.098468 10.826704 10.677965 2.551764 3.116636 12.002143 10.719752 10.573529 1.770905 0.000000 6.388099 8.926527 2.607400 6.633264 3.826808 9.119904 4.577240 6.897921 4.697287 6.034296 4.635926 8.345289 3.936539 10.393448 2.173987 10.910241 1.098468 10.677890 10.826712 3.116635 2.551763 12.002143 10.573454 10.719881 1.770905 1.769624 0.000000 4.506868 3.804086 4.975703 1.005839 2.387361 5.307557 6.210065 3.233918 3.872498 1.947578 2.537934 4.107253 5.062024 5.144245 6.354538 5.165531 6.430721 5.733637 5.733698 6.905667 6.905701 6.241748 4.818849 4.818986 7.511395 6.083183 6.083222 0.000000 4.246617 6.208216 1.877257 3.869602 1.027171 6.654473 3.883422 4.312852 2.579971 3.293711 1.963196 5.747475 2.725927 7.683390 3.043651 8.160228 3.051641 8.088920 8.088949 3.714531 3.714569 9.255685 7.910370 7.910459 4.145558 2.855192 2.855242 3.401160 0.000000 1.1026173 0.1926557 0.1646886 -18.77453 -18.75218 -10.04788 -10.02750 -9.99690 -9.99263 -9.97581 -9.95027 -9.94983 -9.94602 -9.91304 -9.88583 -7.73132 -5.75344 -5.74799 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1.12754 1.29464 0.26913 0.35956 0.50952 1.13244 0.85923 0.97154 0.84093 1.28529 1.09520 1.03203 0.41190 0.22620 0.37592 1.13245 0.85921 0.97400 0.83955 1.26948 1.11115 1.03168 0.38855 0.23009 0.36482 1.17416 0.81387 0.73248 0.68603 0.89440 0.88724 0.89433 0.00416 0.01912 0.32623 1.17409 0.81393 0.72476 0.68348 0.89327 0.89525 0.91470 0.00339 0.02892 0.33498 1.17431 0.81392 0.76766 0.24232 0.88889 0.84297 0.84795 0.10366 -0.06352 0.17616 1.17430 0.81394 0.76576 0.25320 0.88746 0.84536 0.84624 0.06761 -0.00208 0.19419 1.17445 0.81385 0.80124 0.13133 0.89615 0.85004 0.77043 -0.00354 0.10983 0.14162 1.17447 0.81382 0.80107 0.11679 0.89792 0.83915 0.77056 -0.00329 0.09059 0.13879 1.17443 0.81420 0.75320 0.59311 0.67005 0.93596 0.97918 0.02109 0.07959 0.20170 1.17443 0.81420 0.75297 0.59017 0.65528 0.94097 0.98631 0.01602 0.07114 0.20644 1.17419 0.81434 0.72747 0.67475 0.91840 0.87515 0.93904 0.18975 0.13322 0.23346 1.17419 0.81435 0.72592 0.68349 0.92724 0.87130 0.93680 0.21872 0.13135 0.21355 0.51370 0.25732 0.51370 0.25732 0.51254 0.25011 0.51254 0.25011 0.51149 0.28003 0.50998 0.25576 0.50998 0.25576 0.50910 0.26004 0.51077 0.25891 0.51077 0.25891 0.46638 0.14529 0.43851 0.13716 3.1727 -5.0396 0.0006 5.9551 -75.6886 -115.5635 -104.7955 -4.2351 0.0040 -0.0009 22.9939 -16.8809 -6.1130 -4.2351 0.0040 -0.0009 44.1444 -75.3942 -0.0742 2.7628 -54.3744 -0.0119 -0.4192 -5.4952 -0.0222 -0.0039 -5514.4729 -1176.2772 -128.3274 -82.0088 -0.1364 -3.7370 0.0277 -0.2554 0.0391 -1444.8556 -1130.3938 -211.5690 0.0064 -0.0940 -1.9019 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 0 248.16839999999985 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,13,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:29SOOOOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s1;s1;s4s8;s5s9s10;s2s6s8;s3s7s9;s2;s3;s14;s15;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.039694 0.000000 4.082992 7.040848 0.000000 4.031256 2.874495 5.131432 0.000000 4.015380 5.312284 2.614460 2.804483 0.000000 3.022756 2.340916 6.944999 4.454471 6.043360 0.000000 3.235909 7.110170 2.354798 6.097691 4.350607 6.232529 0.000000 1.817292 2.373686 4.814496 2.484137 3.635416 2.408436 4.739947 0.000000 1.805733 4.888118 2.358543 3.669815 2.491354 4.586637 2.436605 2.550578 0.000000 2.677296 2.937246 4.201780 1.382573 2.424341 3.738509 4.817639 1.397132 2.383370 0.000000 2.658419 4.348392 2.767579 2.455756 1.381589 4.744041 3.712715 2.361595 1.396337 1.442028 0.000000 2.791073 1.391012 6.269768 3.201562 5.008554 1.261133 5.981272 1.466491 3.966403 2.614777 3.801829 0.000000 2.854458 6.334673 1.438725 4.981768 3.100455 5.844453 1.250240 3.980731 1.452472 3.780564 2.543190 5.357678 0.000000 5.231748 1.496982 8.505384 4.272684 6.804265 2.751845 8.413598 3.747506 6.296685 4.433762 5.838173 2.441300 7.726938 0.000000 5.335706 8.523153 1.496949 6.604002 3.971306 8.295672 2.769997 6.261712 3.741601 5.698596 4.264135 7.701795 2.487174 9.978383 0.000000 6.451738 2.420579 9.304391 4.523574 7.283810 4.241568 9.524280 4.784335 7.256385 5.106668 6.548339 3.710569 8.708644 1.524465 10.799849 0.000000 6.517378 9.263660 2.435186 6.987953 4.189694 9.359780 4.264067 7.153724 4.781918 6.338707 4.915494 8.619806 3.770462 10.753361 1.525165 11.405759 0.000000 5.350866 2.121102 8.808534 4.865849 7.263465 2.688729 8.546391 4.054091 6.555443 4.883723 6.228396 2.692942 7.947078 1.105214 10.254924 2.202234 11.099251 0.000000 5.350809 2.121105 8.808490 4.865839 7.263432 2.688659 8.546331 4.054054 6.555392 4.883695 6.228358 2.692918 7.947022 1.105214 10.254879 2.202236 11.099227 1.789704 0.000000 5.481885 8.853113 2.114206 7.098075 4.582568 8.460630 2.699032 6.557553 4.047183 6.120919 4.729165 7.957606 2.722486 10.277222 1.104106 11.164385 2.200083 10.592233 10.439740 0.000000 5.481829 8.853089 2.114206 7.098084 4.582604 8.460585 2.698947 6.557520 4.047153 6.120910 4.729166 7.957564 2.722446 10.277200 1.104106 11.164384 2.200083 10.439763 10.592151 1.791426 0.000000 7.357500 3.394599 10.371612 5.628935 8.386385 4.882630 10.493754 5.766260 8.277546 6.183332 7.625141 4.572282 9.726693 2.164236 11.864642 1.105402 12.498423 2.552349 2.552362 12.210335 12.210332 0.000000 6.599243 2.670988 9.181595 4.296907 7.056231 4.663438 9.559333 4.881371 7.242546 5.021221 6.432968 3.987773 8.682798 2.176775 10.672179 1.103096 11.197420 2.549577 3.114586 11.139453 10.994735 1.792492 0.000000 6.599214 2.671005 9.181576 4.296922 7.056222 4.663406 9.559299 4.881360 7.242521 5.021216 6.432954 3.987770 8.682768 2.176777 10.672159 1.103096 11.197421 3.114586 2.549573 10.994699 11.139434 1.792492 1.788181 0.000000 7.440485 10.339488 3.401805 8.092610 5.294597 10.345346 4.890612 8.191182 5.758887 7.423291 5.992357 9.654118 4.619450 11.825076 2.159190 12.501725 1.104946 12.152971 12.152945 2.544147 2.544145 13.592325 12.295902 12.295901 0.000000 6.653459 9.129510 2.701779 6.744219 3.984526 9.384305 4.699718 7.123023 4.894650 6.213370 4.843975 8.577372 4.064074 10.619274 2.183791 11.192576 1.103890 11.069398 10.923236 2.550060 3.117698 12.289034 11.027942 10.881374 1.786400 0.000000 6.653408 9.129482 2.701776 6.744224 3.984564 9.384260 4.699667 7.122988 4.894622 6.213358 4.843971 8.577329 4.064045 10.619249 2.183790 11.192571 1.103890 10.923219 11.069350 3.117696 2.550060 12.289027 10.881369 11.027955 1.786401 1.795904 0.000000 4.579668 3.865431 4.820490 0.996386 2.268204 5.396617 6.154033 3.265504 3.820581 1.940045 2.448598 4.157225 4.954913 5.238810 6.228456 5.366875 6.412564 5.834115 5.834104 6.787462 6.787487 6.465959 5.060021 5.060033 7.513079 6.109079 6.109103 0.000000 4.283147 6.188413 1.761407 3.800427 1.011147 6.672261 3.831521 4.300774 2.535908 3.254619 1.939442 5.738125 2.626810 7.685382 3.003998 8.243324 3.187542 8.101812 8.101771 3.670268 3.670320 9.341952 8.030479 8.030462 4.292190 3.050313 3.050371 3.273252 0.000000 1.0503413 0.1866837 0.1591563 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= 189 189 189 189 190 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 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= 8515 NPrTT= 43170 LenC2= 7136 LenP2D= 22551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.99D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1236.15969257338 -1236.06180527246 0.097887300924 -1236.43281141975 -0.371006147287 -1236.42082981586 0.011981603883 -1236.51476581075 -0.093935994883 -1236.56190165446 -0.047135843717 -1236.56313854741 -0.001236892946 -1236.56327058871 -0.000132041300 -1236.56330490379 -0.000034315075 -1236.56330766758 -0.000002763795 -1236.56342951281 -0.000121845224 -1236.56342943096 0.000000081844 -1236.56342961427 -0.000000183311 -1236.56342977994 -0.000000165672 -1236.56342981127 -0.000000031324 -1236.56342981223 -0.000000000964 -1236.56342981239 -0.000000000154 -1236.56342981245 -0.000000000063 -1236.56342981244 0.000000000010 -1236.56342981 19 1.232887306708e+03 -5.618177463667e+03 1.795242867008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24824843e+00 -1.98271801e+00 2.47722035e-04 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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003306461 0.056507459 -0.000005103 0.003120758 -0.019103518 0.000002389 -0.001010223 -0.026207359 0.000002468 -0.002168560 -0.034531393 0.000003099 0.030029004 -0.024131286 0.000004488 -0.014505999 0.069610220 -0.000003767 0.019195391 0.071192759 -0.000005605 -0.013006328 0.001209657 -0.000000051 0.013496085 0.002128019 0.000000692 0.026288879 0.001805740 0.000001580 -0.027798015 -0.006227215 -0.000001344 0.014917115 -0.049173784 0.000000774 -0.024782128 -0.049783422 0.000002924 0.001713753 -0.001934837 0.000001436 0.000164182 0.000796946 0.000000186 -0.006389658 -0.006128134 -0.000000210 0.009751032 -0.005192361 0.000000932 -0.003744726 0.001674443 0.000917496 -0.003743562 0.001673464 -0.000919566 0.003760970 0.000646673 -0.001528837 0.003760357 0.000646694 0.001529300 -0.006039763 0.001388095 -0.000000811 0.001000265 0.000648220 -0.003585619 0.000999563 0.000649439 0.003585740 0.004091547 0.000821216 0.000000316 -0.001276382 0.000008700 0.004522052 -0.001275726 0.000008356 -0.004522215 -0.004751054 0.008758432 -0.000001143 -0.018490316 0.002238775 -0.000001603 0.071192759 0.017250196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1236.58442724503 -1236.58443687554 -0.000009630509 -1236.58443498035 0.000001895187 -1236.58443724330 -0.000002262947 -1236.58443735861 -0.000000115310 -1236.58443736574 -0.000000007130 -1236.58443736790 -0.000000002158 -1236.58443736818 -0.000000000281 -1236.58443736824 -0.000000000064 -1236.58443736823 0.000000000017 -1236.58443737 10 1.231800910883e+03 -5.569871737115e+03 1.771713281549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74112 1.22721 0.97973 1.00484 1.10667 0.89217 1.78858 1.79648 1.80832 0.21204 0.21044 0.20904 0.57697 0.68468 0.82878 0.26906 0.47135 0.83866 1.13243 0.85922 0.95516 0.90042 0.99120 1.16112 1.25543 0.18191 0.34769 0.46271 1.13237 0.85939 0.93950 0.90777 1.00221 1.13052 1.28607 0.24836 0.38020 0.50150 1.13233 0.85939 0.95485 0.89512 1.17374 0.97485 1.30126 0.37720 0.20607 0.50448 1.13226 0.85950 0.94321 0.89718 1.06500 1.11100 1.29116 0.26684 0.36664 0.51465 1.13254 0.85915 0.97576 0.86202 1.28250 1.05985 1.02864 0.42746 0.24166 0.38848 1.13255 0.85912 0.97861 0.85952 1.26374 1.07811 1.02911 0.40021 0.24709 0.37764 1.17428 0.81390 0.72932 0.71516 0.87689 0.85846 0.87624 -0.00667 0.02104 0.32147 1.17420 0.81396 0.72082 0.71258 0.87578 0.87145 0.89801 -0.00427 0.02914 0.32780 1.17435 0.81394 0.76702 0.27693 0.89129 0.83009 0.83816 0.08373 -0.07379 0.17971 1.17436 0.81393 0.76688 0.28473 0.89153 0.83495 0.83299 0.05032 -0.01128 0.20154 1.17455 0.81388 0.79918 0.19581 0.88162 0.83166 0.75657 -0.01350 0.09286 0.15539 1.17459 0.81384 0.79841 0.18993 0.88296 0.81461 0.75667 -0.01615 0.06945 0.15401 1.17445 0.81421 0.75148 0.59980 0.66133 0.93288 0.97859 0.02463 0.08572 0.19690 1.17446 0.81421 0.75167 0.59513 0.64435 0.93738 0.98614 0.02089 0.07670 0.19964 1.17421 0.81436 0.72639 0.68226 0.90847 0.87487 0.93785 0.18077 0.13514 0.23485 1.17421 0.81437 0.72482 0.69113 0.91616 0.87136 0.93582 0.20134 0.13532 0.22007 0.51277 0.25664 0.51277 0.25664 0.51241 0.24890 0.51241 0.24889 0.50735 0.28415 0.50849 0.25848 0.50849 0.25848 0.50618 0.26466 0.50843 0.26157 0.50843 0.26157 0.47163 0.13879 0.44569 0.13278 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 O C C C C C C C C C C H H H H H H H H H H H H 0.353864 -0.247289 -0.387886 -0.379279 -0.447434 -0.258058 -0.225709 -0.380092 -0.419466 0.218571 0.160042 0.311978 0.361680 -0.219982 -0.200563 -0.669172 -0.684590 0.230588 0.230590 0.238697 0.238699 0.208496 0.233030 0.233030 0.229152 0.229999 0.230001 0.389577 0.421526 0.00000 1.17129604e+00 -1.88003356e+00 2.95917973e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9771 -4.7786 0.0008 5.6301 -73.3632 -117.1910 -105.5163 -4.2346 0.0037 -0.0005 25.3270 -18.5009 -6.8261 -4.2346 0.0037 -0.0005 39.5535 -77.0057 -0.0700 4.6097 -62.7256 -0.0073 -0.0979 -8.5411 -0.0206 -0.0059 -5530.2509 -1243.6836 -129.7257 -67.6529 -0.1505 5.4150 0.0391 -0.2753 0.0479 -1514.1082 -1168.8938 -221.7962 0.0121 -0.1053 1.6884 0 -1236.5844374 8.928E-9 1.081E-4 18.8299855,-13.7549371,-5.0750484,-3.1483157,0.0027642,-0.0003824 C01 [X(C10H12O6S1)] 1.171296 -1.8800336 0.0002959 @ -0.000042829 0.000104892 -0.000000201 0.000124861 0.000100028 -0.000002199 0.000167258 -0.000291849 0.000001261 0.000073555 0.000004378 -0.000000107 -0.000115931 0.000060460 0.000000281 0.000038668 -0.000021063 -0.000003376 -0.000087903 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AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,13,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:29SOOOOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s1;s1;s4s8;s5s9s10;s2s6s8;s3s7s9;s2;s3;s14;s15;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000245503 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H12O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.16839999999985 0 1 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,13,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:29SOOOOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s1;s1;s4s8;s5s9s10;s2s6s8;s3s7s9;s2;s3;s14;s15;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4541.inp" -scrdir="/scratch/" chk=000245503-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245503 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000737 0.000108 0.003699 0.001149 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -8.834316e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.7731298672 202 468 202 68 68 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 0 248.16839999999985 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,13,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:29SOOOOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s1;s1;s4s8;s5s9s10;s2s6s8;s3s7s9;s2;s3;s14;s15;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.039694 0.000000 4.082992 7.040848 0.000000 4.031256 2.874495 5.131432 0.000000 4.015380 5.312285 2.614460 2.804483 0.000000 3.022756 2.340916 6.944999 4.454471 6.043360 0.000000 3.235909 7.110170 2.354798 6.097690 4.350607 6.232528 0.000000 1.817292 2.373686 4.814495 2.484137 3.635416 2.408436 4.739946 0.000000 1.805734 4.888119 2.358543 3.669815 2.491353 4.586637 2.436605 2.550578 0.000000 2.677296 2.937247 4.201780 1.382573 2.424341 3.738509 4.817639 1.397132 2.383371 0.000000 2.658419 4.348392 2.767579 2.455756 1.381588 4.744041 3.712714 2.361595 1.396337 1.442028 0.000000 2.791073 1.391012 6.269768 3.201561 5.008554 1.261133 5.981272 1.466492 3.966403 2.614776 3.801829 0.000000 2.854458 6.334674 1.438725 4.981769 3.100455 5.844453 1.250239 3.980731 1.452472 3.780565 2.543190 5.357679 0.000000 5.231748 1.496981 8.505383 4.272684 6.804265 2.751846 8.413598 3.747506 6.296685 4.433761 5.838173 2.441300 7.726938 0.000000 5.335706 8.523153 1.496949 6.604002 3.971305 8.295671 2.769997 6.261711 3.741601 5.698596 4.264135 7.701795 2.487173 9.978382 0.000000 6.451738 2.420579 9.304391 4.523575 7.283811 4.241568 9.524280 4.784336 7.256386 5.106668 6.548340 3.710569 8.708645 1.524465 10.799849 0.000000 6.517377 9.263660 2.435185 6.987953 4.189694 9.359779 4.264066 7.153723 4.781917 6.338707 4.915493 8.619805 3.770461 10.753361 1.525165 11.405759 0.000000 5.350866 2.121102 8.808535 4.865849 7.263466 2.688731 8.546391 4.054091 6.555443 4.883723 6.228397 2.692943 7.947079 1.105214 10.254924 2.202234 11.099251 0.000000 5.350809 2.121104 8.808490 4.865839 7.263432 2.688659 8.546331 4.054054 6.555392 4.883694 6.228358 2.692918 7.947022 1.105214 10.254878 2.202236 11.099226 1.789704 0.000000 5.481885 8.853113 2.114206 7.098075 4.582567 8.460630 2.699032 6.557553 4.047182 6.120919 4.729165 7.957606 2.722486 10.277222 1.104107 11.164385 2.200083 10.592233 10.439739 0.000000 5.481829 8.853089 2.114206 7.098084 4.582604 8.460584 2.698947 6.557519 4.047152 6.120911 4.729165 7.957564 2.722446 10.277200 1.104106 11.164384 2.200083 10.439763 10.592150 1.791426 0.000000 7.357500 3.394598 10.371612 5.628935 8.386385 4.882630 10.493753 5.766260 8.277546 6.183332 7.625140 4.572281 9.726693 2.164235 11.864641 1.105402 12.498422 2.552348 2.552362 12.210334 12.210331 0.000000 6.599242 2.670988 9.181594 4.296907 7.056231 4.663439 9.559333 4.881372 7.242546 5.021220 6.432968 3.987773 8.682798 2.176775 10.672179 1.103096 11.197420 2.549576 3.114586 11.139453 10.994735 1.792491 0.000000 6.599214 2.671005 9.181576 4.296922 7.056222 4.663406 9.559299 4.881360 7.242522 5.021216 6.432954 3.987770 8.682769 2.176777 10.672159 1.103096 11.197421 3.114586 2.549573 10.994699 11.139433 1.792492 1.788182 0.000000 7.440485 10.339489 3.401806 8.092610 5.294597 10.345345 4.890612 8.191182 5.758887 7.423291 5.992357 9.654119 4.619449 11.825076 2.159190 12.501726 1.104946 12.152971 12.152945 2.544147 2.544145 13.592325 12.295902 12.295901 0.000000 6.653459 9.129510 2.701779 6.744219 3.984526 9.384305 4.699718 7.123023 4.894650 6.213370 4.843975 8.577372 4.064074 10.619274 2.183792 11.192576 1.103891 11.069398 10.923236 2.550061 3.117698 12.289034 11.027942 10.881374 1.786401 0.000000 6.653408 9.129482 2.701776 6.744224 3.984564 9.384260 4.699666 7.122987 4.894621 6.213358 4.843970 8.577329 4.064044 10.619248 2.183789 11.192571 1.103890 10.923219 11.069349 3.117697 2.550059 12.289026 10.881369 11.027955 1.786401 1.795904 0.000000 4.579668 3.865433 4.820490 0.996386 2.268204 5.396617 6.154033 3.265505 3.820582 1.940045 2.448598 4.157225 4.954913 5.238811 6.228455 5.366876 6.412563 5.834116 5.834104 6.787462 6.787487 6.465959 5.060021 5.060034 7.513079 6.109078 6.109102 0.000000 4.283147 6.188414 1.761407 3.800427 1.011147 6.672261 3.831521 4.300774 2.535909 3.254619 1.939442 5.738126 2.626811 7.685382 3.003998 8.243325 3.187541 8.101812 8.101771 3.670268 3.670319 9.341952 8.030479 8.030463 4.292190 3.050312 3.050370 3.273251 0.000000 C10H12O6S 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 0 248.16839999999985 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,13,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:29SOOOOO1O1C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;s1;s1;s4s8;s5s9s10;s2s6s8;s3s7s9;s2;s3;s14;s15;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0503413 0.1866837 0.1591563 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= 8515 NPrTT= 43170 LenC2= 7136 LenP2D= 22551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.99D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1236.17392270872 -1235.89035704401 0.283565664708 -1236.39014485042 -0.499787806415 -1236.36549001829 0.024654832137 -1236.51923663529 -0.153746617001 -1236.58054947852 -0.061312843235 -1236.58372769765 -0.003178219129 -1236.58414901191 -0.000421314263 -1236.58427142596 -0.000122414042 -1236.58427661230 -0.000005186346 -1236.58443702420 -0.000160411899 -1236.58443633893 0.000000685273 -1236.58443727772 -0.000000938790 -1236.58443729778 -0.000000020059 -1236.58443735369 -0.000000055912 -1236.58443735697 -0.000000003278 -1236.58443735767 -0.000000000700 -1236.58443735771 -0.000000000045 -1236.58443735770 0.000000000015 -1236.58443736 19 1.231800912517e+03 -5.569871787833e+03 1.771713308091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388150. 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= 20503 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= 1.01D-14 1.11D-09 XBig12= 5.72D+02 1.84D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 2.90D+02 2.43D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 2.01D+00 1.74D-01. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 2.14D-03 4.59D-03. 68 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 7.17D-07 8.57D-05. 17 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 6.15D-11 7.68D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 1.01D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.503 0.304 161.692 -0.015 0.008 77.023 394.233 3.710 433.031 -0.024 0.031 118.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1429.300S Thu Feb 1 10:18:14 2018 -88.13871 -18.83165 -18.82114 -18.81541 -18.80300 -18.77884 -18.75691 -10.05321 -10.03429 -10.00368 -10.00080 -9.97790 -9.96309 -9.96140 -9.95459 -9.91651 -9.89237 -7.73895 -5.76135 -5.75678 -5.74934 -1.02451 -1.01105 -1.00487 -0.98939 -0.94891 -0.92709 -0.83032 -0.73729 -0.71454 -0.69492 -0.69218 -0.63711 -0.59363 -0.57545 -0.55602 -0.55254 -0.52100 -0.49819 -0.49350 -0.45694 -0.45549 -0.43493 -0.43173 -0.41737 -0.40917 -0.39695 -0.39059 -0.38212 -0.37316 -0.36948 -0.36744 -0.35430 -0.34598 -0.34302 -0.33618 -0.33559 -0.33411 -0.31876 -0.31722 -0.30045 -0.29585 -0.27821 -0.25282 -0.25257 -0.22977 -0.22541 -0.21166 -0.11573 -0.04959 -0.02598 -0.00714 0.01696 0.03877 0.04915 0.05623 0.06232 0.07065 0.08955 0.09114 0.09450 0.11030 0.11404 0.14447 0.14863 0.15678 0.16229 0.16598 0.16891 0.17262 0.17404 0.18340 0.19116 0.19857 0.20285 0.20515 0.21940 0.23050 0.24083 0.24895 0.25128 0.26578 0.27322 0.27372 0.27803 0.28337 0.29063 0.30093 0.31371 0.31930 0.32809 0.33909 0.35303 0.35521 0.37317 0.38473 0.39360 0.39796 0.39953 0.41160 0.41879 0.44580 0.44972 0.46549 0.47712 0.47727 0.48111 0.49013 0.51093 0.53428 0.54076 0.55963 0.56315 0.60877 0.64808 0.67467 0.69291 0.70302 0.72343 0.73228 0.73654 0.74343 0.74926 0.77424 0.79129 0.80594 0.83006 0.84245 0.84543 0.84950 0.86862 0.88240 0.89798 0.92092 0.93621 0.94879 0.96869 1.00612 1.01975 1.03837 1.04570 1.06281 1.06511 1.06722 1.07792 1.08289 1.09116 1.11181 1.12885 1.14409 1.16173 1.22669 1.25627 1.27463 1.30067 1.61927 1.67208 1.69385 1.72413 1.74600 1.76633 5.07539 5.10599 5.24055 7.52478 22.24711 22.44611 22.46923 22.48850 22.51517 22.59468 22.61777 22.62599 22.66296 22.73113 41.46400 41.49667 41.50900 41.52635 41.53237 41.55282 191.80024 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 O C C C C C C C C C C H H H H H H H H H H H H 0.353863 -0.247289 -0.387885 -0.379278 -0.447434 -0.258059 -0.225708 -0.380091 -0.419466 0.218569 0.160041 0.311979 0.361678 -0.219985 -0.200562 -0.669171 -0.684592 0.230589 0.230591 0.238697 0.238700 0.208496 0.233030 0.233029 0.229152 0.229999 0.230002 0.389577 0.421527 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 O O O C C C C C C C C C C 0.353863 -0.247289 -0.387885 0.010299 -0.025907 -0.258059 -0.225708 -0.380091 -0.419466 0.218569 0.160041 0.311979 0.361678 0.241195 0.276834 0.005385 0.004561 0.00000 -1.17435929e+00 1.87812420e+00 2.95104289e-04 2.48503438e+02 3.03877525e-01 1.61692393e+02 -1.47228983e-02 8.44444907e-03 7.70226864e+01 -0.4667 -0.0018 -0.0010 0.0007 3.6733 10.0260 30.2068 41.2920 60.2686 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 29.8674 41.2510 60.0229 61.0589 75.5998 93.9714 98.9215 104.4423 139.5299 154.8825 175.0296 223.8192 240.4938 250.9234 257.8270 285.7880 288.9032 306.6670 320.8413 345.6341 352.5472 402.7611 428.2753 491.3197 492.8205 493.2333 531.2927 675.3160 682.4082 707.6027 719.9995 734.8537 735.6501 798.5379 799.9738 801.8968 805.0030 812.3045 949.1393 974.2811 986.5422 1029.9599 1032.0187 1094.7569 1111.5376 1113.5238 1133.8726 1138.1906 1196.0132 1248.5758 1249.9446 1250.6595 1275.1933 1314.2635 1359.7298 1367.3209 1402.7998 1403.1699 1461.7429 1468.2407 1472.5823 1476.6955 1484.7972 1485.5380 1491.3401 1540.4180 1574.0386 1618.3293 1658.2817 2994.8613 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