Gaussian 09 GINC-KIMIK2031 CBGUSER 000013050 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10519999999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,4,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:25OOO1CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s5;s1s3s4;s6;s7;s1;s9s10;s11;s4;s6;s7;s9;s10;s11;s11;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17034.inp" -scrdir="/scratch/" chk=000013050.chk nprocshared=4 mem=7GB #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 000013050 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 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 11 12 13 13 13 8 11 4 22 8 5 8 14 6 7 9 15 10 16 12 17 12 18 13 19 20 21 23 24 25 1.3659 1.4309 1.4259 0.9726 1.2246 1.4915 1.5231 1.0964 1.3949 1.3949 1.3948 1.0868 1.395 1.0862 1.3947 1.086 1.3949 1.086 1.5138 1.0957 1.0958 1.0862 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 2 2 2 5 5 8 4 4 6 5 5 9 5 5 10 1 1 3 6 6 12 7 7 12 1 1 1 13 13 19 9 9 10 11 11 11 23 23 24 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 11 22 5 8 14 8 14 14 6 7 7 9 15 15 10 16 16 3 4 4 12 17 17 12 18 18 13 19 20 19 20 20 10 21 21 23 24 25 24 25 25 115.5591 108.4076 109.3551 108.5421 107.0633 113.2279 111.4343 106.9877 119.9958 120.0022 120.0021 120.0031 120.6915 119.3054 119.9915 121.8776 118.1219 125.7337 109.5773 124.685 119.998 120.0005 120.0015 119.9994 120.0209 119.9792 109.0127 109.4401 109.4751 109.7416 109.7556 109.4014 120.006 119.994 120.0 110.9611 110.6042 110.59 108.8468 108.8547 106.8702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 22 22 22 2 2 8 8 14 14 2 2 5 5 14 14 4 4 7 7 4 4 6 6 5 5 15 15 5 5 16 16 6 6 17 17 7 7 18 18 1 1 1 19 19 19 20 20 20 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 11 11 11 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 4 13 19 20 5 8 14 6 7 6 7 6 7 1 3 1 3 1 3 9 15 9 15 10 16 10 16 12 17 12 17 12 18 12 18 10 21 10 21 9 21 9 21 23 24 25 23 24 25 23 24 25 0.0014 -179.2966 179.9982 -59.9698 59.928 -49.4114 74.5561 -170.274 -88.8133 91.1599 150.0193 -30.0075 29.3522 -150.6746 173.7495 -5.5576 -64.6258 116.0672 58.5303 -120.7767 179.9869 0.0817 0.0136 -179.8916 -179.9825 -1.0997 -0.0092 178.8735 -0.0175 -179.9591 179.8891 -0.0525 0.0087 179.7465 -178.9156 0.8222 0.0169 -179.9225 179.9585 0.0191 -0.0125 179.9269 -179.7504 0.189 179.9635 -59.1328 59.0594 60.1178 -178.9785 -60.7862 -60.1396 60.7641 178.9564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 26874 LenC2= 4920 LenP2D= 16844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.49D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00207 0.00581 0.00803 0.01064 0.01778 0.02096 0.02146 0.02157 0.02162 0.02170 0.02178 0.02222 0.02318 0.02364 0.04350 0.05439 0.05518 0.05657 0.05839 0.06587 0.06764 0.08552 0.11247 0.13545 0.14044 0.15197 0.15784 0.15984 0.16001 0.16008 0.16039 0.16073 0.16212 0.17709 0.19934 0.21490 0.21993 0.22069 0.22733 0.24326 0.24597 0.25452 0.27330 0.30599 0.31527 0.33701 0.34162 0.34169 0.34202 0.34258 0.34342 0.34482 0.35240 0.35269 0.35284 0.35304 0.35363 0.36362 0.39431 0.42504 0.43631 0.44795 0.46406 0.47201 0.47667 0.51789 0.52807 0.90326 RFO step: Lambda=-3.37626283D-08. 1 2 3 0.00231615 0.00000221 0.00000000 0.00000141 0.00000025 0.00000025 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 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 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 2.60024 2.84259 2.74665 1.88580 2.37492 2.91264 2.91359 2.08857 2.67862 2.67184 2.66852 2.07103 2.67208 2.06747 2.67396 2.07105 2.67110 2.07102 2.87934 2.08687 2.08733 2.07087 2.08841 2.08476 2.08476 2.03330 1.87313 1.96472 1.88859 1.88105 1.92786 1.90852 1.89114 2.10108 2.09491 2.08709 2.09784 2.09089 2.09443 2.09654 2.07336 2.11294 2.17562 1.96825 2.13932 2.09785 2.09053 2.09480 2.09970 2.08847 2.09498 1.86277 1.88380 1.88002 1.97021 1.96887 1.89412 2.08728 2.09777 2.09812 1.91222 1.93860 1.93692 1.88979 1.88989 1.89513 -0.05446 3.08415 -3.05821 -0.93578 1.10622 -1.80882 0.32671 2.36829 -2.94781 0.17795 1.22213 -1.93530 -0.85758 2.26818 2.82962 -0.31489 -1.29565 1.84303 0.79457 -2.34994 3.13548 -0.01444 0.00966 -3.14027 -3.13893 -0.02521 -0.01305 3.10068 -0.00001 -3.13863 -3.13326 0.01131 0.00684 3.13948 -3.10624 0.02640 -0.00624 -3.14077 3.13236 -0.00216 0.00285 3.13737 -3.12977 0.00476 -3.13401 -1.04698 1.06307 1.08243 -3.11373 -1.00367 -1.07266 1.01437 3.12442 -0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00000 -0.00001 0.00003 -0.00011 0.00000 0.00000 -0.00006 -0.00001 0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00006 -0.00006 0.00002 0.00024 -0.00011 -0.00005 -0.00004 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00006 -0.00007 -0.00003 -0.00004 0.00006 -0.00004 -0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00005 -0.00003 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00018 0.00040 -0.00087 -0.00094 -0.00088 -0.00123 -0.00138 -0.00129 0.00287 0.00344 0.00295 0.00352 0.00310 0.00367 0.00012 0.00033 -0.00001 0.00021 -0.00016 0.00005 0.00051 0.00050 -0.00006 -0.00007 -0.00048 -0.00079 0.00009 -0.00022 -0.00001 -0.00002 0.00000 0.00000 -0.00006 -0.00009 0.00026 0.00023 0.00005 0.00010 0.00005 0.00010 -0.00001 -0.00007 0.00002 -0.00004 -0.00015 -0.00013 -0.00020 -0.00008 -0.00005 -0.00012 -0.00011 -0.00008 -0.00015 -0.00007 -0.00006 0.00011 0.00005 0.00001 -0.00002 0.00004 -0.00006 0.00008 -0.00007 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00004 -0.00003 -0.00025 -0.00008 0.00019 0.00013 -0.00007 0.00008 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00007 -0.00008 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00012 -0.00012 -0.00085 -0.00090 -0.00090 0.00169 0.00160 0.00160 -0.00056 -0.00056 -0.00049 -0.00049 -0.00072 -0.00072 -0.00117 -0.00116 -0.00119 -0.00119 -0.00093 -0.00092 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00009 0.00000 0.00008 0.00000 0.00005 -0.00003 0.00002 0.00002 0.00001 -0.00006 -0.00008 0.00002 -0.00015 -0.00003 -0.00020 -0.00004 0.00013 -0.00002 0.00015 -0.00006 -0.00003 -0.00007 -0.00003 0.00000 -0.00004 0.00001 0.00004 0.00000 -0.00013 -0.00002 0.00011 0.00003 0.00003 -0.00013 0.00004 -0.00006 0.00002 -0.00008 0.00001 0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00012 -0.00002 -0.00001 -0.00001 -0.00018 0.00013 0.00009 -0.00005 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00013 -0.00015 -0.00002 0.00001 0.00001 -0.00004 0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00010 -0.00007 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00003 0.00002 -0.00007 0.00006 0.00028 -0.00173 -0.00184 -0.00178 0.00046 0.00022 0.00031 0.00231 0.00288 0.00246 0.00303 0.00238 0.00295 -0.00105 -0.00084 -0.00120 -0.00098 -0.00109 -0.00087 0.00049 0.00052 -0.00007 -0.00005 -0.00047 -0.00070 0.00010 -0.00014 -0.00001 0.00004 -0.00003 0.00002 -0.00004 -0.00008 0.00020 0.00016 0.00007 -0.00005 0.00002 -0.00009 -0.00005 0.00007 0.00000 0.00011 -0.00022 -0.00016 -0.00027 -0.00011 -0.00005 -0.00016 -0.00010 -0.00005 -0.00015 2.60011 2.84257 2.74676 1.88583 2.37496 2.91252 2.91363 2.08851 2.67864 2.67176 2.66854 2.07104 2.67208 2.06749 2.67398 2.07105 2.67110 2.07102 2.87934 2.08687 2.08733 2.07087 2.08840 2.08476 2.08477 2.03335 1.87301 1.96471 1.88858 1.88104 1.92768 1.90866 1.89123 2.10103 2.09496 2.08709 2.09786 2.09086 2.09443 2.09655 2.07349 2.11280 2.17560 1.96826 2.13932 2.09781 2.09058 2.09479 2.09970 2.08845 2.09500 1.86277 1.88374 1.88012 1.97014 1.96886 1.89416 2.08729 2.09777 2.09811 1.91226 1.93857 1.93692 1.88983 1.88991 1.89506 -0.05439 3.08444 -3.05993 -0.93762 1.10445 -1.80836 0.32693 2.36860 -2.94550 0.18083 1.22460 -1.93226 -0.85520 2.27113 2.82857 -0.31572 -1.29684 1.84205 0.79348 -2.35081 3.13598 -0.01392 0.00958 -3.14032 -3.13940 -0.02591 -0.01295 3.10054 -0.00002 -3.13859 -3.13329 0.01133 0.00680 3.13940 -3.10605 0.02656 -0.00618 -3.14082 3.13238 -0.00226 0.00280 3.13744 -3.12977 0.00487 -3.13423 -1.04715 1.06281 1.08233 -3.11378 -1.00382 -1.07276 1.01432 3.12427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.007058 0.002316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.134675e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 11 12 13 13 13 8 11 4 22 8 5 8 14 6 7 9 15 10 16 12 17 12 18 13 19 20 21 23 24 25 1.376 1.5042 1.4535 0.9979 1.2568 1.5413 1.5418 1.1052 1.4175 1.4139 1.4121 1.0959 1.414 1.0941 1.415 1.096 1.4135 1.0959 1.5237 1.1043 1.1046 1.0959 1.1051 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 2 2 2 5 5 8 4 4 6 5 5 9 5 5 10 1 1 3 6 6 12 7 7 12 1 1 1 13 13 19 9 9 10 11 11 11 23 23 24 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 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= 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 11 11 8 8 8 22 22 22 2 2 8 8 14 14 2 2 5 5 14 14 4 4 7 7 4 4 6 6 5 5 15 15 5 5 16 16 6 6 17 17 7 7 18 18 1 1 1 19 19 19 20 20 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 8 8 11 11 11 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 4 13 19 20 5 8 14 6 7 6 7 6 7 1 3 1 3 1 3 9 15 9 15 10 16 10 16 12 17 12 17 12 18 12 18 10 21 10 21 9 21 9 21 23 24 25 23 24 25 23 24 -3.1201 176.7088 -175.2223 -53.6163 63.3819 -103.638 18.7194 135.6929 -168.897 10.1956 70.0229 -110.8845 -49.1356 129.957 162.1254 -18.0416 -74.235 105.598 45.5255 -134.6415 179.65 -0.8274 0.5533 -179.924 -179.8474 -1.4442 -0.7475 177.6558 -0.0008 -179.8302 -179.5225 0.6482 0.3917 179.8791 -177.9747 1.5127 -0.3578 -179.9529 179.4712 -0.124 0.163 179.7581 -179.3224 0.2727 -179.5657 -59.9878 60.9096 62.0188 -178.4033 -57.5059 -61.4591 58.1188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 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-0.06582 -0.19502 0.12555 0.00560 -0.19006 -0.37843 -0.38821 -0.00846 -0.05275 -0.00863 0.05986 0.01254 -0.07406 0.02656 0.09999 -0.17321 -0.08818 -0.35535 0.11192 0.02011 -0.04429 0.10396 0.89681 -0.01382 0.03124 -0.22463 0.20683 -0.37300 -0.10293 0.07388 -0.07665 0.01393 -0.09230 0.02293 -0.14300 0.09243 -0.17061 0.04795 0.36091 0.02162 -0.12554 0.99071 -0.01427 0.02934 0.38292 0.71239 -0.58090 -0.31263 -0.45305 0.78636 -0.15660 0.22292 -0.89676 -1.69260 -0.49948 -0.31769 0.99304 0.14976 0.16839 0.11077 0.00504 0.26872 -0.02876 -0.01497 -0.02129 -0.00491 -0.00424 0.08984 -0.02194 -0.00889 -0.09330 -0.00073 0.00552 -0.10741 -0.08937 0.00329 0.00114 -0.00224 -0.00273 -0.00310 -0.00118 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85931 0.94846 0.87855 1.12681 1.09753 1.23062 0.28925 0.24052 0.42213 1.13230 0.85948 0.94586 0.89805 1.32312 1.06536 1.07414 0.50409 0.34010 0.26106 1.13250 0.85916 0.97718 0.83998 1.17206 1.18212 1.03853 0.34681 0.36394 0.28810 1.17429 0.81389 0.73876 0.64542 0.89257 0.76844 0.95414 0.06487 0.04875 0.23336 1.17433 0.81396 0.76063 0.33186 0.88364 0.83645 0.90273 -0.06624 0.04999 -0.15094 1.17435 0.81402 0.75389 0.54320 0.89223 0.83299 0.90923 0.08937 0.18664 0.21395 1.17433 0.81400 0.75281 0.53205 0.90813 0.82819 0.90533 0.14680 0.15164 0.14760 1.17456 0.81380 0.80708 0.23731 0.88326 0.79129 0.79817 0.08446 0.11062 0.13088 1.17438 0.81411 0.75631 0.51143 0.90144 0.82254 0.90191 0.14006 0.13126 0.08062 1.17438 0.81410 0.75592 0.51345 0.88644 0.82959 0.91032 0.02356 0.18387 0.15223 1.17432 0.81425 0.74940 0.57498 0.77663 0.90634 0.94017 0.07404 0.07456 0.14315 1.17438 0.81413 0.75669 0.51834 0.90178 0.83171 0.89079 0.13913 0.19441 0.02117 1.17418 0.81434 0.72688 0.67326 0.93421 0.88189 0.92252 0.21456 0.14027 0.20197 0.51488 0.22974 0.51953 0.23431 0.52116 0.23031 0.52033 0.24394 0.52044 0.24567 0.51816 0.25993 0.51746 0.25392 0.52011 0.24272 0.49381 0.15547 0.51178 0.27277 0.51252 0.25754 0.51235 0.25632 -0.7312 -3.4918 0.0816 3.5685 -67.8530 -83.7978 -71.6532 -5.2078 2.0400 3.0451 6.5817 -9.3631 2.7814 -5.2078 2.0400 3.0451 -7.9367 -15.1721 0.9046 -10.2970 -32.2225 15.5339 -14.2186 5.5071 -10.0994 4.4566 -2164.6981 -976.3350 -344.4977 29.4808 -15.9041 8.5196 -22.7509 -5.2227 16.6487 -522.8840 -443.4609 -197.5217 29.1603 23.8951 8.5501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,4,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:25OOO1CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s5;s1s3s4;s6;s7;s1;s9s10;s11;s4;s6;s7;s9;s10;s11;s11;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.639232 0.000000 2.332245 2.718455 0.000000 2.431634 1.453466 2.458257 0.000000 3.086741 2.491560 3.410477 1.541305 0.000000 3.129334 3.801032 4.246877 2.568034 1.417463 0.000000 4.344125 2.818441 4.084152 2.560433 1.413876 2.446827 0.000000 1.375987 2.426977 1.256756 1.541805 2.532588 3.193575 3.552118 0.000000 4.396421 4.936403 5.419436 3.867219 2.452927 1.412122 2.825748 4.483995 0.000000 5.328397 4.228292 5.292048 3.862729 2.450531 2.823315 1.414002 4.745269 2.444489 0.000000 1.504235 4.864413 2.780128 3.826876 4.425268 4.369224 5.564122 2.450128 5.464688 6.457921 0.000000 5.354721 5.112610 5.865034 4.378094 2.836806 2.450796 2.452417 5.129443 1.414997 1.413486 6.419541 0.000000 2.429776 6.062550 4.262920 4.842039 5.223714 4.760380 6.464246 3.709992 5.695871 7.178631 1.523683 6.849642 0.000000 2.591033 2.077246 3.220243 1.105222 2.173939 2.793158 3.326255 2.161450 4.146206 4.523533 4.057054 4.856102 4.845190 0.000000 2.618223 4.173356 4.294461 2.767717 2.180432 1.095940 3.439632 3.114698 2.177813 3.919246 3.818483 3.443339 3.965167 2.681863 0.000000 4.789886 2.402085 4.010723 2.738227 2.164757 3.431238 1.094060 3.738797 3.919303 2.189248 5.974861 3.449483 7.049761 3.578592 4.333639 0.000000 4.877654 5.916998 6.212296 4.742145 3.444136 2.175421 3.921678 5.224850 1.095955 3.438976 5.808348 2.180641 5.754504 4.881037 2.504456 5.015121 0.000000 6.317514 4.843890 6.014190 4.735124 3.440761 3.919220 2.175822 5.620344 3.439261 1.095937 7.402940 2.179379 8.189656 5.443593 5.015157 2.521015 4.347100 0.000000 2.122558 5.033856 2.677067 4.098848 4.484877 4.498445 5.422539 2.669876 5.433888 6.217849 1.104324 6.226374 2.202230 4.584276 4.164700 5.809783 5.821749 7.081628 0.000000 2.119917 4.979813 2.768094 4.172289 5.068540 5.214431 6.178011 2.736086 6.405208 7.209777 1.104566 7.312526 2.201472 4.340419 4.672917 6.430599 6.813864 8.118836 1.792958 0.000000 6.354799 6.176193 6.892476 5.473948 3.932664 3.444120 3.445762 6.189499 2.182387 2.181239 7.340489 1.095858 7.669456 5.930859 4.348915 4.357934 2.514489 2.513476 7.091657 8.277865 0.000000 3.678792 0.997920 2.126483 1.993023 3.009717 4.318199 3.224047 2.322322 5.429977 4.608962 4.665518 5.552853 6.015688 2.794641 4.683135 2.691835 6.416646 5.149082 4.689783 4.678795 6.599564 0.000000 3.401969 6.976464 4.911055 5.829861 6.226254 5.783076 7.407162 4.574346 6.640988 8.091997 2.161150 7.756066 1.105138 5.888278 5.026669 7.960852 6.650794 9.069842 2.553904 2.549337 8.528864 6.824758 0.000000 2.681359 6.187621 4.707096 4.959755 5.481299 4.988112 6.821499 4.007940 6.010386 7.599161 2.178872 7.253227 1.103206 4.715991 4.049733 7.400969 6.030308 8.649847 3.116128 2.550460 8.102177 6.260681 1.789724 0.000000 2.687660 6.235685 4.655034 4.903749 4.953669 4.242907 6.152102 3.966340 4.971368 6.672434 2.177665 6.164603 1.103207 4.947774 3.460794 6.873957 4.890997 7.691184 2.546297 3.114910 6.893695 6.271989 1.789787 1.791601 0.000000 1.1501056 0.5219485 0.3934178 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 26874 LenC2= 4907 LenP2D= 16732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.08D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.860614233638 -612.839179785728 0.021434447910 -613.037634048428 -0.198454262700 -613.028374162024 0.009259886404 -613.124307951980 -0.095933789957 -613.139218019739 -0.014910067758 -613.139572470159 -0.000354450421 -613.139635734013 -0.000063263854 -613.139639322170 -0.000003588157 -613.139753971500 -0.000114649330 -613.139753997398 -0.000000025897 -613.139754272697 -0.000000275299 -613.139754387639 -0.000000114941 -613.139754390536 -0.000000002898 -613.139754390652 -0.000000000116 -613.139754390702 -0.000000000049 -613.139754390712 -0.000000000010 -613.139754391 17 6.110808781572e+02 -2.999942550445e+03 9.920479924157e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.87688311e-01 -1.37378848e+00 3.21214553e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 -0.013525328 -0.003091027 0.014548122 -0.000974109 0.028536418 0.014245811 0.021268319 0.013090183 -0.026991055 0.007114285 -0.001091360 0.001516604 0.008486821 -0.006633121 0.006858979 -0.004560446 0.001746269 0.008942482 -0.000941734 -0.003712145 -0.011327640 -0.021153418 -0.003340041 0.019136325 -0.008039554 0.001011068 0.007646404 -0.001038446 -0.003735091 -0.009967909 0.025750496 -0.017107523 -0.007106188 -0.010192704 -0.008283234 -0.003208952 -0.006637799 -0.002228151 0.006076746 -0.001706653 0.002429038 0.004738519 0.002311095 0.003858001 0.005035524 0.007758420 0.001155685 -0.002717054 -0.004869024 -0.000552183 0.004372846 -0.000249600 -0.003442362 -0.005660166 0.001144372 0.003012084 -0.007598740 0.004520976 0.006196200 -0.002687544 -0.005060381 -0.004140154 -0.001199385 -0.003462737 0.002687497 -0.015903687 0.005578407 -0.002003249 -0.002664144 0.002265547 0.000501550 0.006077700 -0.003786802 -0.004864352 -0.002163597 0.028536418 0.009228552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.156722263101 -613.156739489596 -0.000017226494 -613.156739220543 0.000000269053 -613.156739608507 -0.000000387964 -613.156739632656 -0.000000024149 -613.156739645011 -0.000000012355 -613.156739645204 -0.000000000192 -613.156739645241 -0.000000000037 -613.156739645 8 6.101828277617e+02 -2.971816788241e+03 9.785844663458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825624 -18.781598 -18.763085 -10.044249 -9.976454 -9.971666 -9.919602 -9.907671 -9.907532 -9.906488 -9.906198 -9.906079 -9.902794 -1.029218 -0.956426 -0.932087 -0.778409 -0.727715 -0.698807 -0.673828 -0.643367 -0.589049 -0.546558 -0.537173 -0.520819 -0.488545 -0.470661 -0.450794 -0.436866 -0.418670 -0.411218 -0.393703 -0.385182 -0.374132 -0.372129 -0.365967 -0.361734 -0.331803 -0.324841 -0.321890 -0.305971 -0.301814 -0.287710 -0.275658 -0.256913 -0.229556 -0.225697 -0.218360 -0.065574 -0.038013 -0.033162 0.032935 0.052204 0.078320 0.089698 0.098373 0.102835 0.127590 0.130181 0.133119 0.142607 0.148222 0.152269 0.159462 0.170104 0.175259 0.178627 0.186037 0.189476 0.207396 0.219204 0.224707 0.248374 0.254969 0.260098 0.266877 0.274842 0.278937 0.288265 0.291257 0.309643 0.321875 0.340742 0.345273 0.358034 0.360994 0.367797 0.388370 0.392083 0.401276 0.405023 0.406695 0.415196 0.443424 0.443859 0.459775 0.481472 0.488011 0.501699 0.511760 0.528644 0.535780 0.588706 0.608700 0.623836 0.632998 0.660242 0.692396 0.704793 0.716682 0.760774 0.783407 0.802248 0.840127 0.844585 0.858145 0.885227 0.902522 0.913388 0.922803 0.956263 0.961877 0.979394 0.998147 1.030130 1.044339 1.056446 1.069818 1.070818 1.093231 1.097073 1.141190 1.180914 1.248829 1.276551 1.309105 1.332981 1.491708 1.634554 1.713263 1.720302 22.279241 22.425501 22.474624 22.545602 22.555112 22.601215 22.609625 22.652800 22.679519 22.778385 41.486136 41.513582 41.527456 29.115485 29.117301 29.118070 15.956267 15.957904 15.959733 15.955041 15.956030 15.956491 15.955979 15.954999 15.956199 15.954916 2.479709 2.670775 2.681755 1.514363 1.576033 1.627309 1.611755 1.695793 1.631706 1.459331 1.590713 1.686234 1.596972 1.065944 1.250979 1.709374 1.378898 1.857740 1.388416 1.461088 1.459726 1.323922 1.336978 1.337973 1.302757 1.463305 1.507601 1.598847 1.498377 2.141193 2.235753 2.247653 2.184889 1.159508 1.443625 2.182470 1.413471 1.574389 2.335868 1.711481 1.249409 1.340479 1.437284 1.190211 1.407886 1.453280 1.414625 1.154560 1.289651 1.647752 1.538541 1.348093 1.318399 1.285948 1.289299 1.737004 1.450114 1.037191 1.452678 1.297105 1.449231 1.460349 1.356309 1.525754 1.504967 1.394522 1.695795 1.586117 2.242169 1.467277 1.640934 2.085110 1.741972 1.733785 1.821435 1.760838 1.750076 1.861583 1.724018 1.678307 2.549526 2.412161 1.830255 2.076897 2.128732 2.148888 1.855925 2.314831 2.028560 2.386226 2.173974 3.180792 2.156508 2.028638 2.358790 2.642942 2.673723 2.501125 2.575035 2.767193 2.759233 2.845685 2.979048 2.834041 3.004241 2.799864 2.621292 2.940539 3.013794 2.965277 2.808198 2.775062 2.956370 2.554926 2.698886 2.717531 2.791544 2.830333 2.701596 2.599894 2.674132 2.753800 2.908149 2.970033 2.954222 5.056437 5.016729 5.201040 57.410326 57.401097 57.404379 57.406804 57.406342 57.387742 57.390815 57.390015 57.396032 57.382247 105.850554 105.844831 105.844450 6.101828277617D+02 PT4200S 2017-04-21T04:17:34.000+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 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 -0.225501 -0.403548 -0.200376 -0.334483 0.463599 -0.409868 -0.360894 0.168558 -0.234063 -0.243853 -0.227825 -0.242533 -0.684073 0.255386 0.246159 0.248529 0.235731 0.233897 0.221911 0.228622 0.237171 0.350724 0.215451 0.229939 0.231339 0.00000 -9.97167 -9.91960 -9.90767 -9.90753 -9.90649 -9.90620 -9.90608 -9.90279 -1.02922 -0.95643 -0.93209 -0.77841 -0.72772 -0.69881 -0.67383 -0.64337 -0.58905 -0.54656 -0.53717 -0.52082 -0.48855 -0.47066 -0.45079 -0.43687 -0.41867 -0.41122 -0.39370 -0.38518 -0.37413 -0.37213 -0.36597 -0.36173 -0.33180 -0.32484 -0.32189 -0.30597 -0.30181 -0.28771 -0.27566 -0.25691 -0.22956 -0.22570 -0.21836 -0.06557 -0.03801 -0.03316 0.03293 0.05220 0.07832 0.08970 0.09837 0.10283 0.12759 0.13018 0.13312 0.14261 0.14822 0.15227 0.15946 0.17010 0.17526 0.17863 0.18604 0.18948 0.20740 0.21920 0.22471 0.24837 0.25497 0.26010 0.26688 0.27484 0.27894 0.28826 0.29126 0.30964 0.32188 0.34074 0.34527 0.35803 0.36099 0.36780 0.38837 0.39208 0.40128 0.40502 0.40669 0.41520 0.44342 0.44386 0.45977 0.48147 0.48801 0.50170 0.51176 0.52864 0.53578 0.58871 0.60870 0.62384 0.63300 0.66024 0.69240 0.70479 0.71668 0.76077 0.78341 0.80225 0.84013 0.84458 0.85814 0.88523 0.90252 0.91339 0.92280 0.95626 0.96188 0.97939 0.99815 1.03013 1.04434 1.05645 1.06982 1.07082 1.09323 1.09707 1.14119 1.18091 1.24883 1.27655 1.30911 1.33298 1.49171 1.63455 1.71326 1.72030 22.27924 22.42550 22.47462 22.54560 22.55511 22.60121 22.60963 22.65280 22.67952 22.77839 41.48614 41.51358 41.52746 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 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85926 0.95294 0.89249 1.12405 1.11368 1.17840 0.32709 0.29711 0.37551 1.13234 0.85947 0.94445 0.91590 1.25868 1.11171 1.07290 0.46970 0.39980 0.28935 1.13254 0.85916 0.97552 0.86093 1.16035 1.15368 1.05983 0.37377 0.41528 0.26464 1.17438 0.81397 0.73766 0.65074 0.88055 0.79110 0.90208 0.06602 0.08432 0.19138 1.17441 0.81397 0.75604 0.40444 0.85399 0.85551 0.87041 -0.03729 -0.02529 -0.04795 1.17438 0.81407 0.75155 0.55057 0.88989 0.85459 0.87116 0.14004 0.10732 0.21085 1.17439 0.81406 0.75275 0.55504 0.86713 0.88130 0.86172 0.07632 0.19791 0.20099 1.17465 0.81394 0.80867 0.25105 0.85360 0.77907 0.80199 0.07135 0.13342 0.09141 1.17442 0.81416 0.75561 0.51801 0.87065 0.86617 0.86635 0.03631 0.18507 0.13707 1.17442 0.81415 0.75604 0.52040 0.88239 0.85235 0.86738 0.13025 0.06446 0.15619 1.17445 0.81421 0.75235 0.60640 0.77074 0.85413 0.94564 0.09561 0.10205 0.11068 1.17443 0.81418 0.75581 0.53245 0.88699 0.86101 0.85341 0.15611 0.13330 0.07232 1.17421 0.81437 0.72610 0.68466 0.93193 0.90224 0.88919 0.21628 0.17593 0.15656 0.50987 0.22812 0.51404 0.23797 0.51117 0.22171 0.51623 0.25888 0.51590 0.25732 0.51231 0.25107 0.51276 0.25221 0.51594 0.25597 0.47244 0.16119 0.50651 0.27609 0.50839 0.25868 0.50833 0.25878 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 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 -0.252925 -0.454287 -0.255713 -0.292189 0.381761 -0.364431 -0.381627 0.220845 -0.223828 -0.218015 -0.226265 -0.239995 -0.671461 0.262014 0.247984 0.267115 0.224890 0.226781 0.236625 0.235027 0.228092 0.366372 0.217406 0.232934 0.232891 0.00000 5.50589620e-01 -1.24020292e+00 5.35617535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3995 -3.1523 1.3614 3.7079 -66.8170 -78.5367 -75.5634 -1.8680 6.7259 -2.3165 6.8220 -4.8977 -1.9244 -1.8680 6.7259 -2.3165 9.3069 -8.2237 23.9752 6.7565 -25.6130 9.3667 -11.3055 11.8511 12.8848 3.8302 -2231.2489 -930.9100 -479.6813 30.9536 -65.4728 52.7221 163.9996 -142.1571 157.4146 -494.9000 -482.7754 -200.7147 48.9668 -65.7480 7.9691 0 -613.1567396 9.881E-9 2.001E-5 5.0720097,-3.6412921,-1.4307176,-1.388786,5.0005286,-1.722239 C01 [X(C10H12O3)] 0.5505896 -1.2402029 0.5356175 @ -0.000000388 0.000003932 -0.000047048 -0.000024402 0.000032962 -0.000012323 0.000001134 -0.000002325 -0.000007636 -0.000031337 -0.000058341 0.000038412 -0.000003998 0.000053084 -0.000060930 -0.000014192 -0.000026700 0.000028150 0.000033770 -0.000013044 0.000033517 0.000009494 -0.000028618 0.000011234 0.000021371 0.000002238 0.000022568 -0.000009879 -0.000030422 0.000012922 -0.000000586 0.000034990 0.000017528 -0.000011370 0.000014750 0.000000275 0.000018965 0.000015198 -0.000006451 0.000005151 0.000014893 -0.000019387 0.000003194 0.000008752 -0.000000609 -0.000010980 -0.000009360 -0.000008583 0.000000696 0.000001918 0.000012229 -0.000003855 -0.000009263 0.000006432 -0.000004820 -0.000008481 0.000003599 0.000005175 0.000002053 -0.000016721 0.000003456 -0.000012746 0.000012926 0.000000557 -0.000016838 -0.000028348 0.000004968 0.000007209 0.000002630 0.000004973 0.000015262 -0.000002972 0.000002903 0.000008897 0.000008585 168.10519999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,4,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:25OOO1CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s5;s1s3s4;s6;s7;s1;s9s10;s11;s4;s6;s7;s9;s10;s11;s11;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000013050 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,4,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:25OOO1CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s5;s1s3s4;s6;s7;s1;s9s10;s11;s4;s6;s7;s9;s10;s11;s11;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16073.inp" -scrdir="/scratch/" chk=000013050-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 000013050 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 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 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 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 (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| 0.000215 0.000062 0.100920 0.034487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.454950e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.8927639598 154 360 154 48 48 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 25 25 25 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 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,4,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:25OOO1CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s5;s1s3s4;s6;s7;s1;s9s10;s11;s4;s6;s7;s9;s10;s11;s11;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.639232 0.000000 2.332245 2.718455 0.000000 2.431634 1.453467 2.458256 0.000000 3.086741 2.491560 3.410477 1.541304 0.000000 3.129333 3.801032 4.246877 2.568034 1.417464 0.000000 4.344125 2.818441 4.084152 2.560434 1.413877 2.446828 0.000000 1.375987 2.426977 1.256756 1.541805 2.532588 3.193574 3.552118 0.000000 4.396421 4.936403 5.419436 3.867219 2.452927 1.412122 2.825748 4.483994 0.000000 5.328396 4.228291 5.292048 3.862728 2.450531 2.823315 1.414002 4.745268 2.444489 0.000000 1.504235 4.864413 2.780128 3.826875 4.425267 4.369224 5.564122 2.450128 5.464688 6.457920 0.000000 5.354721 5.112610 5.865034 4.378093 2.836806 2.450796 2.452417 5.129442 1.414997 1.413487 6.419541 0.000000 2.429776 6.062550 4.262920 4.842039 5.223714 4.760380 6.464246 3.709993 5.695871 7.178631 1.523683 6.849642 0.000000 2.591033 2.077246 3.220242 1.105222 2.173939 2.793159 3.326256 2.161450 4.146206 4.523533 4.057054 4.856103 4.845189 0.000000 2.618223 4.173357 4.294461 2.767718 2.180433 1.095939 3.439633 3.114698 2.177813 3.919246 3.818483 3.443339 3.965166 2.681864 0.000000 4.789886 2.402085 4.010724 2.738227 2.164757 3.431238 1.094060 3.738797 3.919303 2.189247 5.974861 3.449482 7.049761 3.578592 4.333639 0.000000 4.877654 5.916998 6.212295 4.742144 3.444137 2.175421 3.921678 5.224850 1.095955 3.438976 5.808347 2.180641 5.754504 4.881038 2.504456 5.015120 0.000000 6.317513 4.843889 6.014190 4.735123 3.440761 3.919220 2.175821 5.620343 3.439261 1.095937 7.402939 2.179379 8.189655 5.443593 5.015157 2.521014 4.347099 0.000000 2.122558 5.033856 2.677067 4.098848 4.484877 4.498445 5.422540 2.669876 5.433888 6.217848 1.104324 6.226374 2.202230 4.584276 4.164700 5.809783 5.821749 7.081628 0.000000 2.119918 4.979813 2.768094 4.172289 5.068540 5.214431 6.178012 2.736086 6.405208 7.209777 1.104566 7.312527 2.201473 4.340419 4.672917 6.430599 6.813864 8.118835 1.792958 0.000000 6.354799 6.176193 6.892477 5.473948 3.932664 3.444121 3.445762 6.189499 2.182387 2.181240 7.340489 1.095858 7.669456 5.930860 4.348915 4.357934 2.514489 2.513476 7.091657 8.277866 0.000000 3.678792 0.997920 2.126483 1.993023 3.009716 4.318199 3.224047 2.322322 5.429976 4.608961 4.665518 5.552853 6.015688 2.794641 4.683135 2.691835 6.416646 5.149081 4.689783 4.678795 6.599564 0.000000 3.401969 6.976465 4.911055 5.829861 6.226254 5.783075 7.407162 4.574347 6.640988 8.091997 2.161150 7.756066 1.105138 5.888278 5.026669 7.960852 6.650794 9.069842 2.553904 2.549337 8.528865 6.824758 0.000000 2.681359 6.187621 4.707096 4.959754 5.481298 4.988111 6.821499 4.007940 6.010386 7.599161 2.178872 7.253227 1.103207 4.715991 4.049732 7.400968 6.030307 8.649847 3.116128 2.550461 8.102177 6.260681 1.789724 0.000000 2.687659 6.235685 4.655033 4.903748 4.953668 4.242906 6.152102 3.966340 4.971368 6.672433 2.177664 6.164602 1.103206 4.947773 3.460793 6.873957 4.890997 7.691183 2.546297 3.114911 6.893695 6.271988 1.789788 1.791601 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,4,8,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:25OOO1CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s2;s4;s5;s5;s1s3s4;s6;s7;s1;s9s10;s11;s4;s6;s7;s9;s10;s11;s11;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1501056 0.5219486 0.3934178 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= 26874 LenC2= 4907 LenP2D= 16732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.08D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.890463798579 -612.837521628411 0.052942170168 -613.048737201629 -0.211215573218 -613.010053313709 0.038683887920 -613.129341841291 -0.119288527582 -613.156372405934 -0.027030564644 -613.156628851550 -0.000256445615 -613.156751108236 -0.000122256686 -613.156758682432 -0.000007574196 -613.156747620869 0.000011061563 -613.156747245337 0.000000375531 -613.156747894188 -0.000000648850 -613.156747903645 -0.000000009457 -613.156747920232 -0.000000016587 -613.156747921484 -0.000000001252 -613.156747921604 -0.000000000120 -613.156747921612 -0.000000000008 -613.156747922 17 6.101828360572e+02 -2.971816748962e+03 9.785844010238e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.12D+02 6.54D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 6.23D+01 1.84D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 2.76D-01 5.48D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.33D-04 1.09D-03. 49 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 2.07D-08 1.30D-05. 3 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 1.46D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 5.60D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.096 -1.917 125.186 12.525 8.574 77.301 215.675 -5.785 242.103 34.255 32.249 143.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT982.600S 2017-04-21T04:21:53.000+02:00 -18.82563 -18.78161 -18.76308 -10.04426 -9.97646 -9.97166 -9.91959 -9.90767 -9.90752 -9.90648 -9.90620 -9.90608 -9.90279 -1.02922 -0.95643 -0.93209 -0.77841 -0.72771 -0.69881 -0.67383 -0.64337 -0.58905 -0.54656 -0.53717 -0.52082 -0.48855 -0.47066 -0.45079 -0.43687 -0.41867 -0.41122 -0.39370 -0.38518 -0.37413 -0.37213 -0.36597 -0.36173 -0.33180 -0.32484 -0.32189 -0.30597 -0.30181 -0.28771 -0.27566 -0.25692 -0.22955 -0.22570 -0.21836 -0.06557 -0.03801 -0.03317 0.03294 0.05221 0.07833 0.08970 0.09838 0.10284 0.12759 0.13018 0.13311 0.14261 0.14822 0.15227 0.15946 0.17010 0.17526 0.17863 0.18606 0.18948 0.20738 0.21924 0.22473 0.24839 0.25499 0.26011 0.26688 0.27484 0.27896 0.28831 0.29127 0.30966 0.32190 0.34073 0.34526 0.35804 0.36101 0.36779 0.38838 0.39209 0.40128 0.40500 0.40671 0.41524 0.44342 0.44387 0.45975 0.48147 0.48800 0.50168 0.51179 0.52866 0.53577 0.58870 0.60869 0.62383 0.63299 0.66017 0.69240 0.70479 0.71670 0.76079 0.78342 0.80226 0.84014 0.84461 0.85815 0.88525 0.90251 0.91340 0.92282 0.95627 0.96187 0.97940 0.99814 1.03015 1.04432 1.05645 1.06983 1.07083 1.09324 1.09709 1.14120 1.18092 1.24883 1.27655 1.30911 1.33300 1.49168 1.63453 1.71326 1.72031 22.27924 22.42550 22.47462 22.54560 22.55512 22.60121 22.60962 22.65280 22.67952 22.77839 41.48613 41.51358 41.52745 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 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 -0.252943 -0.454326 -0.255693 -0.292073 0.381757 -0.364667 -0.381687 0.220787 -0.223813 -0.217997 -0.226134 -0.239993 -0.671496 0.262006 0.248116 0.267165 0.224903 0.226775 0.236597 0.235003 0.228101 0.366371 0.217399 0.232928 0.232914 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.252943 -0.087955 -0.255693 -0.030067 0.381757 -0.116551 -0.114522 0.220787 0.001090 0.008779 0.245466 -0.011892 0.011745 0.00000 -7.59556419e-01 -1.22908737e+00 1.99988469e-01 1.36095947e+02 -1.91739789e+00 1.25185540e+02 1.25254335e+01 8.57417769e+00 7.73011172e+01 -8.6785 -5.7286 -0.0007 -0.0005 0.0003 7.3392 21.0538 35.5119 62.9789 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7108 35.4682 62.9761 72.0401 136.5544 145.8124 205.5719 234.6061 261.8396 309.2964 315.4699 372.0257 394.4917 413.2387 443.0874 492.9817 581.0799 615.1009 655.1520 699.5808 719.0013 763.1522 799.3347 811.4357 837.2756 857.4508 901.1106 935.4479 980.8286 989.7080 998.6735 1010.4245 1023.7101 1029.2837 1085.2231 1113.6340 1134.4604 1162.8163 1169.5285 1174.5341 1188.9481 1227.1813 1251.2124 1270.9040 1319.6329 1354.2651 1369.1708 1388.5511 1402.2043 1436.4843 1463.8382 1472.7616 1478.6013 1485.3883 1594.6559 1608.4577 1618.0607 2998.4974 3018.1758 3025.7025 3078.7013 3095.2444 3112.0816 3122.8596 3132.2970 3145.0272 3158.5493 3170.1781 3452.0868 3.6666 2.7999 5.2618 3.4828 4.0710 2.8650 4.7093 1.9943 2.0974 4.9961 5.8862 3.1167 2.0088 1.8672 2.9011 3.4352 6.9339 6.4338 5.7863 3.1060 1.7785 2.7981 1.1026 3.8660 3.6617 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