Gaussian 09 GINC-KIMIK2073 CBGUSER 000149427 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.13809999999995 0 1 AuxInfo=1/0/N:10,7,8,9,11,6,5,3,4,2,1/E:(2,3,4)(8,9)/CRV:8.1,9.1/rA:27SOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s5;s6;s1;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32026.inp" -scrdir="/scratch/" chk=000149427.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000149427 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 32 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 11 6 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.6288 1.4488 1.4488 1.7747 1.4297 1.5584 1.5402 1.5439 1.5403 1.5271 1.0985 1.0957 1.0961 1.0954 1.0955 1.0964 1.0952 1.0963 1.0942 1.0956 1.0945 1.0929 1.0951 1.092 1.0917 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 6 6 6 7 7 8 2 2 2 5 5 10 5 5 5 13 13 14 5 5 5 16 16 17 5 5 5 19 19 20 6 6 6 22 22 23 1 1 1 25 25 26 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 11 4 11 11 6 7 8 9 8 9 9 5 10 12 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 109.5001 109.5163 96.4293 122.0211 108.1542 108.1612 118.4236 110.4986 109.1048 112.2837 108.1961 108.6999 107.9429 110.6691 107.9524 107.5952 115.6034 106.95 107.7644 110.843 111.3233 111.6611 107.6768 107.7915 107.3558 111.6002 110.8599 111.8049 107.3039 107.916 107.1287 111.0484 112.3298 110.825 106.8321 107.5668 108.0202 111.2808 112.047 111.9533 104.9103 108.1476 108.1708 108.1121 108.9121 108.915 109.9867 109.9964 110.8586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 11 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 2 2 2 5 5 5 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 25 26 27 25 26 27 25 26 27 5 10 12 2 10 12 2 10 12 2 10 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 68.127 -68.1175 179.9988 -179.995 -60.5094 60.506 -67.0114 52.4743 173.4897 67.0019 -173.5124 -52.4971 172.5757 -59.9984 56.055 -55.8937 -178.9919 61.0256 62.9425 -60.1558 179.8617 -177.4351 59.4667 -60.5158 -59.7434 -179.5717 60.4554 -179.1303 61.0413 -58.9316 63.8936 -55.9347 -175.9077 -58.1586 -177.711 62.8224 62.1038 -57.4486 -176.9152 179.5672 60.0147 -59.4519 174.1771 -66.2528 54.6802 51.6128 171.1829 -67.8841 -65.525 54.0451 174.9781 77.1519 -165.7407 -44.0053 -158.3282 -41.2208 80.5146 -38.7909 78.3165 -159.9481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25478 LenC2= 5005 LenP2D= 16739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.80D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00207 0.00240 0.00249 0.00266 0.00512 0.00569 0.01186 0.03981 0.04758 0.05139 0.05300 0.05348 0.05411 0.05439 0.05533 0.05544 0.05562 0.05580 0.05666 0.05754 0.06608 0.06694 0.08131 0.08521 0.10901 0.14347 0.14907 0.15399 0.15429 0.15750 0.15916 0.15958 0.15999 0.16000 0.16001 0.16004 0.16016 0.16025 0.16084 0.16162 0.16229 0.16295 0.16625 0.17858 0.19609 0.21936 0.22892 0.23499 0.26905 0.28531 0.29001 0.29644 0.30824 0.32500 0.33845 0.34089 0.34114 0.34150 0.34181 0.34219 0.34226 0.34250 0.34342 0.34375 0.34515 0.34569 0.34580 0.34624 0.34723 0.36271 0.36518 0.42176 0.67148 0.94056 RFO step: Lambda=-1.10515540D-08. 1 2 0.00095725 0.00000051 0.00000039 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 3.52722 3.05962 3.06705 3.58234 2.83245 2.96295 2.93445 2.93013 2.93593 2.90311 2.10072 2.09106 2.08956 2.08483 2.08670 2.08965 2.08837 2.08951 2.08710 2.09147 2.08716 2.08619 2.08424 2.07614 2.07428 2.07325 1.94617 1.89123 1.64286 2.08790 1.91206 1.93220 1.98229 1.90145 1.94360 1.88757 1.91208 1.90008 1.91838 1.83672 1.90257 1.87604 2.04304 1.87449 1.92299 1.94100 1.92174 1.93749 1.88443 1.88710 1.89038 1.93365 1.91898 1.95186 1.89118 1.88901 1.87720 1.91151 1.95421 1.94653 1.87792 1.88047 1.89047 1.92150 1.93833 1.94033 1.87993 1.88140 1.90041 1.84963 1.84814 1.85119 1.96609 1.97074 1.96556 1.56244 -0.77072 -2.75028 -3.09041 -0.99836 1.09385 -1.09089 1.00116 3.09337 1.24846 -2.94268 -0.85047 2.65207 -1.42618 0.65795 -1.04735 3.12029 0.94784 1.06354 -1.05200 3.05873 -3.11005 1.05760 -1.11485 -0.97485 -3.06291 1.12704 -3.10493 1.09020 -1.00304 1.07996 -1.00810 -3.10134 -0.98189 -3.07187 1.12715 1.12276 -0.96722 -3.05138 -3.07333 1.11987 -0.96429 3.05336 -1.14822 0.97341 0.98978 3.07139 -1.09016 -1.10462 0.97699 3.09862 1.03013 3.11072 -1.05355 3.11083 -1.09177 1.02715 -1.02458 1.05600 -3.10827 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00002 -0.00003 -0.00005 0.00007 0.00008 0.00005 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00013 -0.00010 0.00009 -0.00001 -0.00014 0.00005 0.00008 0.00008 0.00003 -0.00006 0.00000 0.00000 -0.00004 -0.00008 0.00015 -0.00003 -0.00004 0.00004 -0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00004 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00014 0.00015 -0.00004 0.00001 0.00001 -0.00002 0.00005 0.00011 -0.00005 0.00000 -0.00007 0.00027 0.00026 0.00019 0.00011 0.00007 0.00006 0.00026 0.00022 0.00021 0.00016 0.00012 0.00011 0.00107 0.00106 0.00107 -0.00010 -0.00021 -0.00016 -0.00004 -0.00014 -0.00009 -0.00011 -0.00021 -0.00016 -0.00005 -0.00002 -0.00003 -0.00013 -0.00010 -0.00011 -0.00008 -0.00006 -0.00006 -0.00004 -0.00003 -0.00002 0.00007 0.00008 0.00009 0.00004 0.00005 0.00006 0.00034 0.00035 0.00032 0.00029 0.00029 0.00026 0.00031 0.00032 0.00029 -0.00063 -0.00075 -0.00074 -0.00065 -0.00077 -0.00076 -0.00065 -0.00078 -0.00077 0.00000 0.00000 -0.00002 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00004 0.00003 -0.00005 -0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00003 -0.00007 0.00004 0.00003 -0.00001 0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00003 0.00028 0.00028 0.00024 0.00012 0.00008 0.00013 0.00010 0.00006 0.00011 0.00009 0.00005 0.00010 0.00011 0.00007 0.00008 -0.00027 -0.00026 -0.00025 -0.00034 -0.00033 -0.00033 -0.00030 -0.00029 -0.00028 0.00003 0.00005 0.00002 0.00010 0.00012 0.00009 0.00006 0.00008 0.00006 -0.00007 -0.00009 -0.00007 -0.00014 -0.00016 -0.00014 -0.00010 -0.00013 -0.00011 -0.00029 -0.00031 -0.00028 -0.00029 -0.00031 -0.00028 -0.00029 -0.00030 -0.00028 -0.00024 -0.00027 -0.00025 -0.00031 -0.00034 -0.00032 -0.00028 -0.00032 -0.00030 -0.00006 0.00002 -0.00005 -0.00010 0.00004 0.00006 0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00012 -0.00007 0.00010 -0.00002 -0.00018 0.00008 0.00004 0.00005 0.00000 -0.00004 -0.00003 0.00002 0.00000 -0.00015 0.00019 0.00000 -0.00006 0.00008 -0.00007 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00005 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00017 0.00017 -0.00005 0.00000 0.00002 -0.00004 0.00005 0.00015 -0.00007 -0.00002 -0.00005 0.00055 0.00054 0.00043 0.00023 0.00015 0.00019 0.00035 0.00027 0.00032 0.00025 0.00017 0.00021 0.00118 0.00113 0.00116 -0.00037 -0.00047 -0.00041 -0.00038 -0.00048 -0.00042 -0.00041 -0.00050 -0.00044 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00011 -0.00012 -0.00010 -0.00007 -0.00008 -0.00005 -0.00006 -0.00008 -0.00005 0.00005 0.00004 0.00004 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00087 -0.00102 -0.00099 -0.00095 -0.00111 -0.00108 -0.00094 -0.00109 -0.00107 3.52716 3.05964 3.06700 3.58224 2.83249 2.96301 2.93447 2.93012 2.93596 2.90307 2.10073 2.09106 2.08957 2.08483 2.08669 2.08965 2.08838 2.08952 2.08710 2.09147 2.08717 2.08621 2.08424 2.07615 2.07430 2.07325 1.94629 1.89116 1.64296 2.08788 1.91188 1.93228 1.98233 1.90150 1.94360 1.88754 1.91205 1.90010 1.91838 1.83657 1.90276 1.87604 2.04299 1.87458 1.92292 1.94098 1.92173 1.93749 1.88441 1.88712 1.89041 1.93364 1.91893 1.95186 1.89122 1.88902 1.87720 1.91151 1.95419 1.94654 1.87792 1.88047 1.89048 1.92152 1.93816 1.94051 1.87988 1.88140 1.90043 1.84959 1.84819 1.85134 1.96602 1.97073 1.96551 1.56299 -0.77018 -2.74985 -3.09018 -0.99821 1.09404 -1.09054 1.00144 3.09369 1.24870 -2.94251 -0.85026 2.65325 -1.42505 0.65911 -1.04772 3.11983 0.94744 1.06316 -1.05248 3.05831 -3.11045 1.05709 -1.11530 -0.97488 -3.06289 1.12703 -3.10496 1.09021 -1.00306 1.07994 -1.00807 -3.10134 -0.98200 -3.07199 1.12706 1.12269 -0.96731 -3.05144 -3.07340 1.11979 -0.96434 3.05341 -1.14818 0.97345 0.98978 3.07137 -1.09018 -1.10459 0.97700 3.09864 1.02927 3.10970 -1.05454 3.10988 -1.09288 1.02607 -1.02552 1.05490 -3.10933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.004774 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.032802e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 11 6 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.8665 1.6191 1.623 1.8957 1.4989 1.5679 1.5528 1.5506 1.5536 1.5363 1.1117 1.1065 1.1057 1.1032 1.1042 1.1058 1.1051 1.1057 1.1044 1.1068 1.1045 1.104 1.1029 1.0986 1.0977 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 6 6 6 7 7 8 2 2 2 5 5 10 5 5 5 13 13 14 5 5 5 16 16 17 5 5 5 19 19 20 6 6 6 22 22 23 1 1 1 25 25 26 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 11 4 11 11 6 7 8 9 8 9 9 5 10 12 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 111.5075 108.3594 94.1291 119.6276 109.5529 110.7069 113.5768 108.9449 111.3601 108.1499 109.5544 108.8663 109.9152 105.2363 109.0091 107.4891 117.0579 107.4005 110.179 111.2113 110.1076 111.0098 107.9699 108.123 108.311 110.7899 109.9495 111.8336 108.3565 108.232 107.5557 109.5215 111.9682 111.5279 107.5969 107.7428 108.3161 110.0937 111.0583 111.1729 107.7122 107.7961 108.8856 105.9761 105.8908 106.0655 112.6488 112.9152 112.6181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 11 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 2 2 2 5 5 5 12 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 25 26 27 25 26 27 25 26 27 5 10 12 2 10 12 2 10 12 2 10 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 89.5213 -44.1589 -157.5796 -177.0675 -57.2018 62.6729 -62.5034 57.3623 177.237 71.5314 -168.6029 -48.7282 151.9523 -81.7139 37.6979 -60.0085 178.7797 54.3075 60.9364 -60.2754 175.2524 -178.1925 60.5957 -63.8764 -55.8551 -175.4919 64.5744 -177.8995 62.4637 -57.47 61.877 -57.7598 -177.6935 -56.258 -176.0052 64.5812 64.3294 -55.4178 -174.8314 -176.0891 64.1637 -55.2499 174.9446 -65.7881 55.7725 56.7105 175.9778 -62.4616 -63.2898 55.9775 177.5381 59.0223 178.231 -60.3638 178.2376 -62.5537 58.8515 -58.7044 60.5043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.13809999999995 AuxInfo=1/0/N:10,7,8,9,11,6,5,3,4,2,1/E:(2,3,4)(8,9)/CRV:8.1,9.1/rA:27SOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s5;s6;s1;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628847 0.000000 1.448785 2.515472 0.000000 1.448779 2.515717 2.534525 0.000000 3.988783 2.458694 4.596995 4.492206 0.000000 2.629430 1.429654 3.157079 3.157294 1.558362 0.000000 4.389519 2.911784 5.370022 4.622050 1.540167 2.545896 0.000000 4.517392 2.956055 4.893595 5.390985 1.543866 2.527234 2.498134 0.000000 5.195003 3.825755 5.635905 5.519220 1.540257 2.573173 2.503127 2.494205 0.000000 3.039795 2.391988 2.816117 3.782654 2.610957 1.527051 3.943951 3.072933 3.128323 0.000000 1.774676 2.539685 2.617376 2.617485 4.929567 3.926296 4.995747 5.117178 6.355629 4.500750 0.000000 2.812453 2.049438 3.498590 2.799580 2.152543 1.098535 2.750143 3.461421 2.779574 2.135954 4.275744 0.000000 4.484134 3.254154 5.566993 4.366177 2.184828 2.793238 1.095672 3.467163 2.781595 4.238357 5.243637 2.545560 0.000000 5.451350 3.927148 6.391773 5.711603 2.191155 3.510885 1.096060 2.757517 2.723883 4.784318 5.943258 3.752316 1.769508 0.000000 4.007018 2.602736 5.110148 4.334530 2.194910 2.811198 1.095444 2.744979 3.474710 4.245754 4.249868 3.136545 1.770303 1.765694 0.000000 4.115477 2.625626 4.552805 5.133382 2.197449 2.767853 2.771159 1.095471 3.469002 3.394821 4.369894 3.765757 3.777076 3.140785 2.565220 0.000000 5.539415 3.940217 5.981124 6.345473 2.188832 3.493913 2.722236 1.096364 2.738327 4.093907 6.016612 4.309791 3.743879 2.524618 3.052121 1.765374 0.000000 4.764900 3.381549 4.814772 5.751869 2.199809 2.808862 3.472599 1.095216 2.747380 2.765135 5.508406 3.797414 4.339867 3.758451 3.776042 1.771359 1.763180 0.000000 6.105912 4.634952 6.621363 6.430440 2.187937 3.526559 2.686160 2.786596 1.096260 4.161535 7.108764 3.751373 3.044902 2.444195 3.700467 3.790160 2.579227 3.157765 0.000000 5.477423 4.214322 5.638084 5.940161 2.202309 2.900837 3.474495 2.710831 1.094154 2.887581 6.732401 3.242860 3.821743 3.706932 4.345103 3.741655 3.024250 2.507369 1.758869 0.000000 5.276769 4.104729 5.791110 5.317831 2.184601 2.788241 2.815239 3.462389 1.095565 3.402220 6.585238 2.547409 2.649795 3.151083 3.831107 4.335504 3.770723 3.739947 1.768341 1.771747 0.000000 2.851571 2.804610 2.385582 3.393163 3.525184 2.177818 4.705601 4.137345 3.967971 1.094463 4.503670 2.361441 4.808669 5.632054 4.955687 4.366668 5.168961 3.848701 5.047820 3.736399 3.996202 0.000000 4.105749 3.346749 3.848103 4.712033 2.770434 2.186107 4.232487 3.234181 2.719879 1.092852 5.579814 2.618258 4.504845 4.913644 4.761252 3.847938 4.093037 2.743063 3.729881 2.163945 2.990992 1.734272 0.000000 3.170462 2.558293 2.674144 4.244529 3.057405 2.186678 4.397308 2.970411 3.763991 1.095120 4.335021 3.046765 4.896489 5.172717 4.524698 3.077834 4.014253 2.459998 4.681160 3.427670 4.262459 1.773066 1.772023 0.000000 2.355195 3.511588 2.904915 2.904967 5.948323 4.827892 6.024419 6.172206 7.327979 5.253388 1.092023 5.066099 6.183018 6.992542 5.288562 5.432353 7.093367 6.498476 8.125970 7.668126 7.487746 5.067613 6.344705 5.083371 0.000000 2.365815 2.716780 2.808148 3.527538 4.936499 4.091491 5.140344 4.788593 6.400564 4.508473 1.091670 4.686782 5.597663 5.994724 4.369713 3.915714 5.657621 5.093726 7.100120 6.683925 6.801278 4.672691 5.561210 4.092326 1.788631 0.000000 2.365848 2.716787 3.527459 2.808487 4.867408 4.091518 4.595595 5.153322 6.327894 4.985000 1.091661 4.340832 4.782384 5.485826 3.727713 4.395369 5.932220 5.741747 6.974361 6.866898 6.521259 5.095563 6.014363 4.945053 1.788731 1.797813 0.000000 1.7724625 0.5794311 0.5425216 -9.93762 -9.92211 -9.88655 -9.87986 -9.87885 -9.87705 -7.94713 -5.96647 -5.96528 -5.96200 -1.11824 -0.98749 -0.97989 -0.77071 -0.74033 -0.68128 -0.63158 -0.61948 -0.60934 -0.54936 -0.50923 -0.49225 -0.46240 -0.44366 -0.42614 -0.41523 -0.40857 -0.39420 -0.38873 -0.38583 -0.36767 -0.34672 -0.34209 -0.33278 -0.32664 -0.31684 -0.30847 -0.29429 -0.28948 -0.27822 -0.27499 -0.27186 -0.26015 -0.24613 -0.02243 0.01808 0.03129 0.08153 0.08599 0.09323 0.10250 0.10889 0.11087 0.12395 0.12627 0.13445 0.14285 0.15335 0.15843 0.16398 0.16819 0.17396 0.17800 0.18523 0.20130 0.20596 0.21452 0.22342 0.22742 0.23974 0.24367 0.25629 0.25844 0.26556 0.28974 0.29652 0.31502 0.32527 0.34484 0.36456 0.37791 0.38293 0.39178 0.39754 0.43074 0.44218 0.45854 0.47663 0.50422 0.51916 0.54932 0.56108 0.58451 0.59001 0.61704 0.62564 0.66089 0.72140 0.75404 0.75855 0.79870 0.83370 0.84199 0.87841 0.88488 0.91326 0.94915 0.96974 0.98568 1.03545 1.04205 1.04770 1.05524 1.06970 1.08944 1.10976 1.11742 1.12367 1.15215 1.16766 1.18981 1.21853 1.25334 1.27986 1.29654 1.31759 1.35716 1.50884 1.58595 1.73636 5.03991 5.11840 5.13496 7.23489 22.46839 22.53248 22.60143 22.64312 22.65067 22.65416 22.67916 41.49163 41.50040 41.54760 191.47513 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.34592 -18.80315 -18.76237 -18.76008 -9.96579 -9.93762 -9.92211 -9.88655 -9.87986 -9.87885 -9.87705 -7.94713 -5.96647 -5.96528 -5.96200 -1.11824 -0.98749 -0.97989 -0.77071 -0.74033 -0.68128 -0.63158 -0.61948 -0.60934 -0.54936 -0.50923 -0.49225 -0.46240 -0.44366 -0.42614 -0.41523 -0.40857 -0.39420 -0.38873 -0.38583 -0.36767 -0.34672 -0.34209 -0.33278 -0.32664 -0.31684 -0.30847 -0.29429 -0.28948 -0.27822 -0.27499 -0.27186 -0.26015 -0.24613 -0.02243 0.01808 0.03129 0.08153 0.08599 0.09323 0.10250 0.10889 0.11087 0.12395 0.12627 0.13445 0.14285 0.15335 0.15843 0.16398 0.16819 0.17396 0.17800 0.18523 0.20130 0.20596 0.21452 0.22342 0.22742 0.23974 0.24367 0.25629 0.25844 0.26556 0.28974 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0.000000 3.043024 2.711055 2.831244 3.606094 3.582206 2.178492 4.718184 4.145709 4.097965 1.104478 4.765619 2.515241 4.830021 5.669035 4.901616 4.250800 5.213927 3.908899 5.171132 3.851518 4.199130 0.000000 4.372920 3.442402 4.544900 4.621687 2.947403 2.190345 4.332674 3.591192 2.810696 1.103964 5.992407 2.541120 4.482266 5.056975 4.879216 4.150051 4.480359 3.193676 3.855013 2.272507 2.966632 1.783402 0.000000 3.934790 2.737643 3.922431 4.791757 2.921119 2.191007 4.331314 2.854075 3.503329 1.102931 5.233889 3.108875 4.822617 5.074106 4.533832 3.036507 3.894795 2.317678 4.401840 3.081627 4.063589 1.783520 1.795387 0.000000 2.438674 3.734890 3.076145 3.176196 5.988301 5.031623 5.695873 6.436147 7.345364 5.792208 1.098646 5.020033 5.667808 6.652938 4.900418 5.713672 7.236720 7.009666 8.084369 7.849731 7.377479 5.403168 6.775366 6.089498 0.000000 2.436800 2.807669 3.033506 3.772958 5.040700 4.297837 4.937783 5.101748 6.530820 5.004911 1.097664 4.680087 5.260150 5.817566 4.059446 4.221303 5.882032 5.635487 7.196300 6.955611 6.827397 4.845922 6.074905 5.012461 1.827748 0.000000 2.438938 2.867309 3.763853 2.999216 4.690230 4.122563 4.099974 5.171670 6.093807 5.259308 1.097115 4.151395 4.141755 4.965405 3.208951 4.499554 5.814579 5.946467 6.676882 6.762227 6.184355 5.216412 6.186333 5.566332 1.830117 1.826149 0.000000 1.5642851 0.5446612 0.5077559 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25478 LenC2= 4969 LenP2D= 16470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.26D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -898.508761980353 -898.579385013639 -0.070623033286 -898.950379715145 -0.370994701506 -898.079771199593 0.870608515552 -899.020653809631 -0.940882610038 -899.114083510250 -0.093429700619 -899.117748112410 -0.003664602160 -899.118329976497 -0.000581864087 -899.118454371068 -0.000124394571 -899.118457462977 -0.000003091909 -899.118516946159 -0.000059483182 -899.118517234232 -0.000000288073 -899.118517227469 0.000000006763 -899.118517276914 -0.000000049445 -899.118517284917 -0.000000008003 -899.118517285601 -0.000000000684 -899.118517285651 -0.000000000050 -899.118517285669 -0.000000000019 -899.118517285675 -0.000000000005 -899.118517286 19 8.974277003178e+02 -3.816972639593e+03 1.169866752740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.09111314e-01 -7.48059832e-01 -7.35401927e-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 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003636074 -0.083309684 -0.068950866 0.067640477 -0.046130007 -0.037408109 -0.049683173 0.161805309 -0.062691230 -0.030560866 -0.032348835 0.175706582 0.000957506 -0.008203275 -0.019581074 0.028212416 0.024790219 0.021114611 -0.004781524 -0.001317377 0.002901458 -0.000403544 -0.000630871 -0.003451445 -0.006591354 0.003888548 0.005460824 0.008004834 0.013165050 0.001916171 -0.013239567 -0.030125657 -0.024374665 0.000874454 -0.002256106 0.010156528 -0.001205144 -0.001438820 0.007572157 0.005975683 -0.000277404 -0.001595025 -0.004960986 -0.002007836 -0.002479111 -0.005186515 -0.002851661 -0.002161310 0.005805106 -0.002745305 0.000040737 -0.000245697 0.006373807 -0.001742918 0.002898587 -0.004878918 -0.002010536 -0.000140512 0.006503656 -0.002148454 0.000072306 0.001108078 0.008069896 -0.005505164 0.001417747 0.000076126 0.008526005 0.001222512 0.000695075 -0.001163095 -0.000057521 -0.003786911 -0.004670501 0.001715076 0.001631858 0.001401928 0.000366920 -0.003954038 0.001604414 -0.003777646 0.000993668 0.175706582 0.033389958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.201662026688 -899.201669857064 -0.000007830376 -899.201669521793 0.000000335271 -899.201669906845 -0.000000385051 -899.201669936673 -0.000000029828 -899.201669937598 -0.000000000925 -899.201669937671 -0.000000000073 -899.201669937688 -0.000000000016 -899.201669937703 -0.000000000016 -899.201669938 9 8.956586785472e+02 -3.736936810261e+03 1.131512809773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.313795 -18.801648 -18.783566 -18.781878 -9.964221 -9.959647 -9.924269 -9.888795 -9.886374 -9.882467 -9.881871 -7.904623 -5.924284 -5.923196 -5.921749 -0.997946 -0.917582 -0.895959 -0.751398 -0.728342 -0.668813 -0.621060 -0.617104 -0.602507 -0.557869 -0.480259 -0.478655 -0.447064 -0.441714 -0.422669 -0.412616 -0.402544 -0.395504 -0.383692 -0.376735 -0.364897 -0.344344 -0.336466 -0.330142 -0.322613 -0.314743 -0.294185 -0.287172 -0.286012 -0.266039 -0.260361 -0.258479 -0.252770 -0.238190 -0.120319 -0.060503 -0.018126 0.013916 0.062016 0.078325 0.093776 0.101009 0.107803 0.115758 0.120460 0.126601 0.134967 0.140967 0.143947 0.156048 0.164485 0.167894 0.171729 0.179254 0.187445 0.197542 0.201377 0.215736 0.220803 0.223555 0.228005 0.242194 0.252809 0.264067 0.280304 0.293531 0.295346 0.324215 0.345105 0.356670 0.368465 0.377388 0.386421 0.391952 0.421455 0.441861 0.466590 0.473358 0.491718 0.514637 0.518457 0.564601 0.581653 0.594799 0.623214 0.648391 0.665708 0.690050 0.726738 0.740844 0.767577 0.783680 0.836062 0.843261 0.880806 0.902599 0.941345 0.962122 0.979203 1.013784 1.030666 1.039997 1.052521 1.066329 1.084348 1.090272 1.098350 1.107170 1.134433 1.155284 1.166387 1.212468 1.223043 1.263125 1.287874 1.295140 1.341241 1.365238 1.461530 1.683701 5.028164 5.050294 5.125127 7.219455 22.461460 22.495510 22.598141 22.637344 22.641850 22.651610 22.671634 41.388856 41.405406 41.493964 191.437903 121.098427 29.118308 29.119011 29.118781 15.953807 15.959945 15.960880 15.956460 15.955664 15.956441 15.956448 18.407270 17.470258 17.475293 17.476910 2.573017 2.643076 2.873412 1.545543 1.745545 1.477154 1.460453 1.352889 2.234765 1.778189 1.535320 1.649884 1.876578 1.551361 1.162774 1.162560 1.286737 1.908505 1.041116 1.347819 1.282592 1.124979 1.123208 1.210143 1.209120 1.274825 1.529947 1.381623 1.383621 2.166305 2.211290 2.098203 2.259927 2.382953 3.402558 2.996108 2.638656 2.926130 1.505839 1.214961 1.592841 1.101861 1.121186 1.129734 1.146412 0.951813 1.154459 1.278614 1.236976 0.970810 1.159678 1.040812 1.078561 0.975269 1.158951 1.249784 1.269283 1.400320 1.334461 1.443891 1.453829 1.473546 1.523082 1.360251 1.288102 1.294087 1.150159 1.624490 1.764123 1.888936 1.675178 2.194128 1.524426 2.105389 2.843524 2.409706 2.426605 2.180042 2.407987 2.189512 2.229794 2.126426 2.413683 2.217458 2.491397 2.364655 2.378969 2.659863 2.485160 2.674288 2.702899 2.625995 2.862530 2.884052 2.965590 2.996999 3.167594 3.174082 3.076724 2.725314 2.787938 2.736524 2.724459 2.674220 2.978604 2.719492 2.680406 2.677701 2.790342 2.653787 2.744777 2.680521 2.926831 2.902044 2.874695 2.793090 2.917320 4.731296 4.640270 5.088725 13.850357 13.873651 13.801900 29.680809 57.413102 57.395123 57.406041 57.387475 57.397273 57.393615 57.379957 105.857802 105.856214 105.845732 495.203155 8.956586785472D+02 PT1825.700S 2017-07-30T16:24:03.000+02:00 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 S O O O C C C C C C C H H H H H H H H H H H H H H H H 1.204732 -0.494584 -0.537590 -0.541997 0.285601 0.013652 -0.726297 -0.747122 -0.737587 -0.740392 -0.767507 0.238310 0.213231 0.213651 0.235112 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74109 1.22731 0.97806 1.00532 1.17311 0.51447 1.79609 1.79719 1.79626 0.21022 0.20889 0.20859 0.67278 0.70422 0.69571 0.50175 0.39756 0.32435 1.13269 0.85906 0.96097 0.97833 0.90613 1.25886 1.14222 0.29547 0.47650 0.43574 1.13289 0.85888 0.98268 1.01811 1.07887 0.98472 1.19028 0.42541 0.36528 0.47275 1.13289 0.85888 0.98188 1.01990 1.18859 1.23101 0.83410 0.48948 0.50547 0.28575 1.17443 0.81404 0.72873 0.48571 0.83210 0.85540 0.86217 -0.00095 -0.02377 -0.02166 1.17454 0.81396 0.74600 0.58084 0.77215 0.85781 0.88376 0.01695 0.02866 0.10756 1.17427 0.81426 0.72468 0.70495 0.92260 0.86192 0.91670 0.22905 0.14015 0.22559 1.17425 0.81427 0.72346 0.70978 0.92062 0.92025 0.86480 0.23358 0.22994 0.13857 1.17427 0.81427 0.72376 0.71452 0.88502 0.91433 0.90213 0.18668 0.21541 0.20191 1.17421 0.81430 0.72420 0.70283 0.93367 0.86174 0.92913 0.23642 0.12662 0.23075 1.17431 0.81424 0.73965 0.79012 0.95257 0.81424 0.92384 0.20718 0.13077 0.18221 0.51183 0.24278 0.51061 0.27516 0.51088 0.28083 0.51038 0.26287 0.50936 0.25365 0.51054 0.28180 0.51199 0.27533 0.50989 0.27293 0.51231 0.26636 0.51040 0.27401 0.50740 0.24610 0.50971 0.26848 0.50949 0.25664 0.50062 0.21700 0.49981 0.21093 0.50037 0.21537 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 S O O O C C C C C C C H H H H H H H H H H H H H H H H 1.047034 -0.445966 -0.509858 -0.527933 0.293794 0.017759 -0.714162 -0.729536 -0.732284 -0.733867 -0.729118 0.245389 0.214226 0.208287 0.226746 0.236992 0.207654 0.212684 0.217178 0.221334 0.215582 0.246502 0.221809 0.233869 0.282380 0.289254 0.284254 0.00000 6.84691303e-01 -1.07192455e+00 -6.98339953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7403 -2.7246 -1.7750 3.6882 -75.3037 -74.7346 -81.4063 11.9497 6.2338 3.5577 1.8445 2.4136 -4.2581 11.9497 6.2338 3.5577 31.2335 -8.5139 -6.0901 10.6023 -39.7156 -11.8067 18.4855 -0.2398 -0.0778 -9.1745 -2157.9684 -640.6873 -436.7110 68.6544 35.4323 -3.4228 -2.3267 51.3043 -2.6765 -469.6821 -463.3276 -178.6891 22.0657 5.5009 -8.9020 0 -899.2016699 4.974E-9 1.129E-5 1.3713166,1.7944709,-3.1657876,8.8842845,4.6346568,2.6450346 C01 [X(C7H16O3S1)] 0.6846913 -1.0719246 -0.69834 @ 0.000011175 -0.000018428 0.000010997 -0.000009558 -0.000011559 0.000006033 -0.000006450 0.000004429 -0.000022477 -0.000010604 0.000029134 -0.000042373 0.000001216 -0.000009889 -0.000001949 -0.000005660 0.000016746 -0.000000910 -0.000007381 -0.000007755 0.000008607 0.000000740 -0.000016152 0.000000747 0.000002031 0.000007052 0.000009620 0.000006715 -0.000004924 -0.000022651 0.000015846 0.000024737 0.000007024 -0.000002011 0.000013707 -0.000000747 -0.000007250 0.000009767 0.000013133 -0.000003443 -0.000000925 0.000021886 -0.000002299 -0.000000931 0.000015431 0.000005529 -0.000013631 0.000008580 0.000005070 -0.000014130 0.000018054 0.000007737 -0.000013486 0.000002078 -0.000000831 -0.000001348 0.000013496 0.000000371 -0.000001052 -0.000001072 -0.000005310 0.000008060 0.000004336 0.000002900 0.000002841 -0.000020245 0.000004615 -0.000001937 -0.000005887 0.000010739 0.000000816 -0.000011808 -0.000005294 0.000007530 -0.000006048 -0.000000459 -0.000006917 -0.000005272 -0.000008134 -0.000001756 0.000001418 164.13809999999995 AuxInfo=1/0/N:10,7,8,9,11,6,5,3,4,2,1/E:(2,3,4)(8,9)/CRV:8.1,9.1/rA:27SOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s5;s6;s1;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000149427 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.13809999999995 0 1 AuxInfo=1/0/N:10,7,8,9,11,6,5,3,4,2,1/E:(2,3,4)(8,9)/CRV:8.1,9.1/rA:27SOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s5;s6;s1;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16485.inp" -scrdir="/scratch/" chk=000149427-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 000149427 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 32 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000321 0.000079 0.120438 0.031005 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.219135e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.5636271377 150 340 150 49 49 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 27 27 27 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 0 164.13809999999995 AuxInfo=1/0/N:10,7,8,9,11,6,5,3,4,2,1/E:(2,3,4)(8,9)/CRV:8.1,9.1/rA:27SOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s5;s6;s1;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.866526 0.000000 1.619081 2.884657 0.000000 1.623013 2.833103 2.802454 0.000000 4.104329 2.437257 5.114226 4.382159 0.000000 2.822861 1.498868 3.671925 3.176130 1.567926 0.000000 4.272761 2.864634 5.626026 4.295679 1.552843 2.539810 0.000000 4.783348 2.920857 5.566605 5.477260 1.550561 2.575584 2.535219 0.000000 5.282612 3.810622 6.181026 5.260763 1.553629 2.527803 2.526921 2.541485 0.000000 3.443779 2.471178 3.611130 3.984155 2.647623 1.536258 3.965428 3.164701 3.103936 0.000000 1.895692 2.754474 2.875674 2.898898 4.972029 4.127666 4.705585 5.356976 6.383716 4.989974 0.000000 2.798978 2.117514 3.812039 2.548352 2.176385 1.111656 2.691859 3.512909 2.758754 2.184967 4.247138 0.000000 4.224130 3.217856 5.666264 3.830028 2.208875 2.758387 1.106540 3.510442 2.797440 4.218921 4.799544 2.440085 0.000000 5.361014 3.886601 6.702576 5.369843 2.194218 3.508721 1.105748 2.796849 2.746236 4.815130 5.653063 3.697286 1.789437 0.000000 3.855683 2.536938 5.265764 4.109969 2.203838 2.826203 1.103245 2.768585 3.500589 4.280970 3.887108 3.090651 1.789148 1.790631 0.000000 4.356613 2.540550 5.114198 5.295308 2.199778 2.800258 2.821482 1.104233 3.509650 3.455070 4.627048 3.788244 3.824129 3.217173 2.603491 0.000000 5.742452 3.886681 6.624716 6.339583 2.190213 3.533497 2.736004 1.105793 2.815651 4.197240 6.142170 4.342535 3.773910 2.539150 3.042566 1.791981 0.000000 5.187906 3.403663 5.683751 5.966653 2.213620 2.883226 3.512896 1.105119 2.771603 2.896937 5.966194 3.893308 4.383813 3.789235 3.815609 1.790030 1.783614 0.000000 6.178929 4.613615 7.165085 6.149708 2.187344 3.494968 2.728747 2.802568 1.105719 4.144958 7.085826 3.737285 3.100625 2.481816 3.742892 3.826441 2.623852 3.129689 0.000000 5.646768 4.190675 6.281708 5.760918 2.217513 2.836420 3.508068 2.779973 1.104443 2.825229 6.900897 3.221307 3.834036 3.755843 4.377739 3.789119 3.155348 2.551471 1.783479 0.000000 5.276367 4.111503 6.234694 4.922407 2.213735 2.747316 2.807338 3.517679 1.106757 3.386507 6.506525 2.517225 2.623254 3.130857 3.831570 4.376949 3.838121 3.793945 1.787008 1.792478 0.000000 3.043024 2.711054 2.831243 3.606094 3.582206 2.178492 4.718184 4.145709 4.097965 1.104478 4.765619 2.515241 4.830021 5.669034 4.901616 4.250800 5.213926 3.908899 5.171132 3.851518 4.199130 0.000000 4.372921 3.442402 4.544900 4.621687 2.947403 2.190346 4.332674 3.591192 2.810697 1.103965 5.992408 2.541120 4.482267 5.056975 4.879216 4.150052 4.480359 3.193676 3.855013 2.272507 2.966633 1.783402 0.000000 3.934791 2.737642 3.922431 4.791757 2.921119 2.191007 4.331315 2.854075 3.503329 1.102931 5.233890 3.108875 4.822618 5.074106 4.533832 3.036508 3.894795 2.317678 4.401840 3.081627 4.063590 1.783520 1.795387 0.000000 2.438674 3.734890 3.076145 3.176197 5.988301 5.031623 5.695873 6.436147 7.345364 5.792207 1.098645 5.020033 5.667808 6.652937 4.900418 5.713672 7.236720 7.009666 8.084369 7.849731 7.377479 5.403168 6.775366 6.089498 0.000000 2.436801 2.807669 3.033505 3.772959 5.040700 4.297837 4.937783 5.101747 6.530820 5.004910 1.097665 4.680087 5.260151 5.817566 4.059446 4.221302 5.882031 5.635487 7.196300 6.955611 6.827397 4.845921 6.074905 5.012461 1.827748 0.000000 2.438937 2.867309 3.763852 2.999216 4.690230 4.122563 4.099974 5.171671 6.093808 5.259308 1.097115 4.151395 4.141755 4.965405 3.208952 4.499554 5.814579 5.946467 6.676882 6.762227 6.184356 5.216412 6.186334 5.566333 1.830116 1.826149 0.000000 C7H16O3S 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 0 164.13809999999995 AuxInfo=1/0/N:10,7,8,9,11,6,5,3,4,2,1/E:(2,3,4)(8,9)/CRV:8.1,9.1/rA:27SOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s5;s6;s1;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5642848 0.5446612 0.5077559 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25478 LenC2= 4969 LenP2D= 16470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.26D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -898.553129964639 -898.757318245897 -0.204188281259 -898.222883910018 0.534434335879 -898.529027923770 -0.306144013752 -899.136803184470 -0.607775260700 -899.055142112943 0.081661071527 -899.078166990118 -0.023024877175 -899.199043085369 -0.120876095251 -899.201491306031 -0.002448220662 -899.201556193286 -0.000064887255 -899.201566266477 -0.000010073191 -899.201659318959 -0.000093052482 -899.201646484826 0.000012834133 -899.201659408981 -0.000012924155 -899.201660036635 -0.000000627654 -899.201660112441 -0.000000075806 -899.201660140190 -0.000000027749 -899.201660140412 -0.000000000222 -899.201660140446 -0.000000000033 -899.201660140460 -0.000000000015 -899.201660140 20 8.956586991738e+02 -3.736936725465e+03 1.131512739013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862803. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.89D-15 1.19D-09 XBig12= 2.32D+02 6.65D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.89D-15 1.19D-09 XBig12= 1.36D+02 2.68D+00. 81 vectors produced by pass 2 Test12= 5.89D-15 1.19D-09 XBig12= 4.61D-01 1.30D-01. 81 vectors produced by pass 3 Test12= 5.89D-15 1.19D-09 XBig12= 1.04D-04 1.18D-03. 38 vectors produced by pass 4 Test12= 5.89D-15 1.19D-09 XBig12= 7.81D-09 1.03D-05. 5 vectors produced by pass 5 Test12= 5.89D-15 1.19D-09 XBig12= 4.18D-13 9.73D-08. 1 vectors produced by pass 6 Test12= 5.89D-15 1.19D-09 XBig12= 1.31D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.435 1.907 107.511 3.594 -0.456 99.690 236.611 -25.031 201.177 1.097 -14.954 225.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT973.900S 2017-07-30T16:28:22.000+02:00 -88.31380 -18.80165 -18.78355 -18.78189 -9.96422 -9.95965 -9.92427 -9.88880 -9.88638 -9.88246 -9.88187 -7.90462 -5.92428 -5.92320 -5.92175 -0.99795 -0.91758 -0.89596 -0.75140 -0.72834 -0.66881 -0.62106 -0.61710 -0.60251 -0.55787 -0.48026 -0.47866 -0.44706 -0.44171 -0.42267 -0.41261 -0.40255 -0.39550 -0.38370 -0.37674 -0.36490 -0.34435 -0.33646 -0.33014 -0.32261 -0.31474 -0.29419 -0.28717 -0.28601 -0.26604 -0.26036 -0.25848 -0.25277 -0.23819 -0.12032 -0.06050 -0.01813 0.01392 0.06202 0.07833 0.09378 0.10101 0.10780 0.11576 0.12046 0.12660 0.13496 0.14096 0.14395 0.15605 0.16449 0.16791 0.17173 0.17925 0.18746 0.19754 0.20140 0.21574 0.22080 0.22355 0.22800 0.24219 0.25282 0.26406 0.28032 0.29353 0.29535 0.32426 0.34511 0.35668 0.36847 0.37739 0.38642 0.39196 0.42145 0.44186 0.46658 0.47337 0.49171 0.51465 0.51845 0.56460 0.58165 0.59479 0.62321 0.64841 0.66570 0.69003 0.72673 0.74083 0.76758 0.78368 0.83606 0.84326 0.88080 0.90259 0.94134 0.96212 0.97921 1.01379 1.03066 1.04000 1.05252 1.06633 1.08435 1.09027 1.09835 1.10717 1.13444 1.15529 1.16640 1.21246 1.22303 1.26315 1.28787 1.29515 1.34124 1.36524 1.46153 1.68369 5.02816 5.05030 5.12510 7.21946 22.46146 22.49551 22.59814 22.63734 22.64185 22.65161 22.67163 41.38886 41.40540 41.49396 191.43790 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 S O O O C C C C C C C H H H H H H H H H H H H H H H H 1.047103 -0.446002 -0.509849 -0.527980 0.293676 0.017803 -0.713968 -0.729553 -0.732172 -0.733876 -0.729148 0.245423 0.214196 0.208242 0.226699 0.236997 0.207646 0.212663 0.217163 0.221298 0.215558 0.246512 0.221801 0.233870 0.282384 0.289258 0.284257 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O C C C C C C C 1.047103 -0.446002 -0.509849 -0.527980 0.293676 0.263225 -0.064831 -0.072247 -0.078152 -0.031692 0.126751 0.00000 6.55218647e-01 -1.14148260e+00 -6.10854259e-01 1.38435041e+02 1.90666350e+00 1.07510939e+02 3.59421308e+00 -4.55738286e-01 9.96902279e+01 -11.2318 -0.0024 -0.0013 0.0005 6.7216 12.1395 25.9621 43.3246 62.0230 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 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 25.5315 43.0506 61.9000 110.2712 160.2059 161.0098 176.5961 190.1164 199.8408 222.8237 239.6868 242.5436 272.5675 289.0476 322.9912 340.3465 350.6285 362.6716 377.0960 428.4169 459.1851 495.4946 578.1191 604.5310 720.0796 806.9309 833.9704 858.9230 909.1844 926.4537 929.3278 944.9374 984.1695 996.1574 1002.4749 1035.0684 1044.8174 1073.2755 1114.0865 1211.0658 1227.5249 1255.8062 1312.4169 1314.9633 1331.5085 1372.7261 1374.5798 1393.7544 1402.2968 1416.2123 1418.3791 1454.9979 1464.1704 1465.2443 1469.0620 1475.0246 1484.0025 1488.6458 1498.9365 2966.1282 2972.8222 2976.7340 2982.3125 2994.3143 3040.4070 3065.5461 3069.0729 3073.7329 3077.7683 3085.0426 3088.2281 3091.3524 3101.5238 3188.7144 3197.4358 4.1332 4.1340 3.1361 3.3215 1.7438 1.2047 1.3667 2.9890 1.9949 1.2321 1.1664 2.3657 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