Gaussian 09 GINC-KIMIK2028 CBGUSER 000103497 EM64L-G09RevD.01 29-Jul-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:6,13,11,12,9,10,5,4,7,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;;s1s3s7;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29212.inp" -scrdir="/scratch/" chk=000103497.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 000103497 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 6 7 7 7 9 9 10 10 11 11 12 12 13 4 8 5 25 8 5 6 14 15 16 17 18 19 8 9 10 11 20 12 21 13 22 13 23 24 1.4269 1.3595 1.4237 0.9726 1.2213 1.5234 1.5211 1.0974 1.095 1.094 1.0927 1.0959 1.0957 1.4847 1.38 1.3799 1.3948 1.086 1.3949 1.086 1.3947 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 1 5 5 6 2 2 2 4 4 15 4 4 4 17 17 18 8 8 9 1 1 3 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 25 5 6 14 6 14 14 4 15 16 15 16 16 17 18 19 18 19 19 9 10 10 3 7 7 11 20 20 12 21 21 13 22 22 13 23 23 12 24 24 115.8508 107.4274 108.3074 108.8671 108.5761 111.4625 108.6788 110.8715 108.9468 107.5552 108.3502 111.4772 111.5026 108.8811 113.2306 110.532 111.4465 105.6409 107.5223 108.1731 118.9008 118.9079 122.1913 126.174 110.5604 123.2657 118.9024 121.7695 119.3278 118.9 122.5569 118.5376 120.0056 120.002 119.9923 120.0006 120.0239 119.9752 120.0 119.9962 120.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 25 25 25 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 9 9 10 10 8 8 10 10 8 8 9 9 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 23 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 8 8 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 6 14 3 7 4 15 16 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 1 3 1 3 11 20 11 20 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 24 178.9713 -59.6732 61.1269 0.0025 -179.946 57.8652 -63.1066 179.343 -59.033 59.5065 -178.5711 -178.7735 -60.2339 61.6885 58.7457 177.2853 -60.7923 79.0388 -162.6634 -42.3357 -161.5524 -43.2546 77.0731 -40.3409 77.9569 -161.7154 -150.0585 29.9912 29.924 -150.0262 179.9955 0.202 0.0136 -179.78 -179.9875 0.879 -0.0055 -179.139 -0.0167 -179.9639 179.782 -0.1652 0.0006 -179.7994 179.1693 -0.6308 0.0121 179.9666 179.9593 -0.0862 -0.004 -179.9585 179.7962 -0.1583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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= 4881 LenP2D= 16708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.62D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00408 0.00630 0.01294 0.01416 0.01912 0.02132 0.02157 0.02158 0.02159 0.02189 0.02250 0.02256 0.02333 0.02442 0.03985 0.05141 0.05249 0.05628 0.05667 0.05926 0.06162 0.08203 0.11766 0.13708 0.14824 0.15960 0.15989 0.16000 0.16001 0.16006 0.16041 0.16078 0.16364 0.18335 0.19683 0.21990 0.22015 0.22479 0.23528 0.25223 0.25264 0.25945 0.27919 0.30647 0.31186 0.34033 0.34145 0.34238 0.34301 0.34411 0.34686 0.35044 0.35266 0.35273 0.35288 0.35391 0.35654 0.41600 0.42500 0.42674 0.43412 0.46297 0.46551 0.48773 0.49859 0.52893 0.57232 0.90818 RFO step: Lambda=-6.63152443D-08. 1 2 0.00107773 0.00000053 0.00000031 0.00000008 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 D54 2.85131 2.65152 2.76382 1.87466 2.37285 2.89795 2.89467 2.08853 2.09974 2.08433 2.08272 2.08936 2.08747 2.81987 2.68258 2.68254 2.66373 2.06928 2.66616 2.06650 2.67526 2.06965 2.67479 2.06993 2.07074 2.03930 1.87574 1.81109 1.91769 1.86709 1.98714 1.93131 1.94144 1.95716 1.94417 1.84127 1.90877 1.91064 1.89995 1.92987 1.91864 1.93615 1.88532 1.90121 1.89147 2.05610 2.13406 2.09302 2.14225 1.95653 2.18441 2.09492 2.06984 2.11842 2.09146 2.08331 2.10840 2.09458 2.09325 2.09536 2.09712 2.09205 2.09401 2.09526 2.09414 2.09379 2.73209 -1.42011 0.68944 -0.00988 3.13575 0.95156 -1.19422 3.03014 -1.07435 1.09129 -3.11167 3.12471 -0.99283 1.08739 0.92290 3.08854 -1.11442 1.09997 -3.10310 -1.01138 3.12254 -1.08053 1.01119 -0.96417 1.11595 -3.07552 3.08544 -0.05200 -0.05847 3.08728 -3.13964 0.00126 0.00421 -3.13808 3.14094 -0.00693 -0.00302 3.13230 -0.00214 3.13950 3.14017 -0.00138 -0.00023 3.14029 -3.13546 0.00506 -0.00112 -3.14133 3.14043 0.00022 0.00231 -3.14066 -3.13821 0.00200 0.00007 0.00008 0.00001 -0.00005 0.00005 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00006 0.00006 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00008 0.00004 0.00003 0.00010 0.00002 0.00008 -0.00004 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 -0.00017 0.00005 0.00000 -0.00005 -0.00001 -0.00007 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00019 0.00001 -0.00007 0.00001 0.00001 -0.00002 0.00007 0.00000 -0.00005 0.00001 -0.00003 -0.00008 0.00007 0.00008 0.00000 -0.00009 -0.00005 0.00019 0.00002 -0.00006 -0.00004 0.00009 -0.00006 -0.00014 0.00016 -0.00002 0.00003 -0.00013 0.00010 0.00003 -0.00009 0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00054 0.00048 0.00050 0.00001 -0.00020 0.00021 0.00034 0.00025 -0.00047 -0.00055 -0.00045 -0.00043 -0.00051 -0.00041 -0.00047 -0.00055 -0.00045 0.00060 0.00077 0.00061 0.00051 0.00068 0.00052 0.00059 0.00075 0.00059 0.00101 0.00079 0.00116 0.00094 0.00012 -0.00002 -0.00003 -0.00016 -0.00027 -0.00045 -0.00011 -0.00030 0.00013 0.00015 0.00027 0.00029 0.00015 0.00017 0.00034 0.00036 -0.00010 -0.00006 -0.00011 -0.00007 -0.00005 -0.00008 -0.00007 -0.00010 0.00013 0.00010 0.00001 -0.00010 0.00001 -0.00012 -0.00004 -0.00001 -0.00004 -0.00004 -0.00001 0.00004 0.00000 -0.00004 0.00003 0.00003 -0.00003 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00005 0.00011 -0.00004 -0.00002 0.00006 -0.00006 -0.00006 -0.00008 -0.00009 -0.00006 0.00005 0.00019 -0.00001 0.00000 0.00008 -0.00006 -0.00015 0.00005 0.00008 0.00008 -0.00007 -0.00001 -0.00012 0.00007 0.00005 0.00001 -0.00005 0.00005 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00007 -0.00005 0.00001 0.00000 -0.00001 0.00011 0.00023 0.00013 -0.00006 -0.00004 0.00066 0.00072 0.00081 -0.00059 -0.00072 -0.00058 -0.00064 -0.00077 -0.00064 -0.00057 -0.00070 -0.00057 -0.00061 -0.00075 -0.00064 -0.00046 -0.00060 -0.00048 -0.00053 -0.00067 -0.00056 -0.00018 -0.00015 -0.00017 -0.00014 0.00007 0.00009 0.00006 0.00009 -0.00006 -0.00008 -0.00005 -0.00007 0.00000 0.00006 -0.00003 0.00003 -0.00001 0.00006 0.00001 0.00009 -0.00006 -0.00010 -0.00012 -0.00016 0.00006 0.00010 -0.00001 0.00003 0.00015 0.00018 0.00005 -0.00007 0.00012 -0.00011 0.00005 -0.00005 -0.00005 -0.00006 -0.00005 0.00000 0.00000 -0.00020 0.00009 0.00003 -0.00008 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00010 -0.00003 0.00005 -0.00003 -0.00001 0.00004 0.00001 -0.00005 -0.00013 -0.00007 -0.00008 -0.00003 0.00026 0.00007 -0.00001 -0.00001 -0.00011 0.00003 0.00008 0.00002 0.00005 0.00002 -0.00007 -0.00026 0.00023 0.00003 0.00003 -0.00019 0.00015 0.00003 -0.00006 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00005 -0.00005 0.00001 0.00001 -0.00003 0.00065 0.00071 0.00063 -0.00006 -0.00024 0.00088 0.00106 0.00106 -0.00106 -0.00126 -0.00104 -0.00108 -0.00128 -0.00106 -0.00104 -0.00125 -0.00102 -0.00001 0.00002 -0.00003 0.00005 0.00008 0.00004 0.00005 0.00008 0.00003 0.00083 0.00064 0.00099 0.00080 0.00018 0.00008 0.00003 -0.00008 -0.00033 -0.00053 -0.00017 -0.00037 0.00013 0.00021 0.00024 0.00032 0.00015 0.00024 0.00035 0.00044 -0.00016 -0.00016 -0.00023 -0.00023 0.00002 0.00002 -0.00007 -0.00007 2.85145 2.65170 2.76387 1.87459 2.37296 2.89785 2.89472 2.08848 2.09969 2.08427 2.08267 2.08936 2.08747 2.81966 2.68267 2.68257 2.66365 2.06927 2.66614 2.06649 2.67525 2.06965 2.67476 2.06992 2.07073 2.03920 1.87571 1.81114 1.91766 1.86708 1.98718 1.93132 1.94139 1.95703 1.94410 1.84119 1.90875 1.91090 1.90003 1.92986 1.91863 1.93604 1.88536 1.90129 1.89150 2.05614 2.13409 2.09296 2.14199 1.95676 2.18444 2.09496 2.06965 2.11858 2.09148 2.08325 2.10843 2.09458 2.09327 2.09533 2.09711 2.09210 2.09397 2.09527 2.09415 2.09376 2.73275 -1.41940 0.69007 -0.00994 3.13551 0.95243 -1.19316 3.03120 -1.07541 1.09003 -3.11271 3.12364 -0.99411 1.08634 0.92186 3.08730 -1.11544 1.09996 -3.10308 -1.01141 3.12259 -1.08044 1.01123 -0.96412 1.11603 -3.07548 3.08627 -0.05136 -0.05748 3.08808 -3.13946 0.00133 0.00424 -3.13816 3.14061 -0.00746 -0.00319 3.13193 -0.00200 3.13971 3.14042 -0.00106 -0.00009 3.14052 -3.13511 0.00550 -0.00128 -3.14149 3.14020 -0.00001 0.00233 -3.14064 -3.13828 0.00193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.003586 0.001078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.125215e-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 6 7 7 7 9 9 10 10 11 11 12 12 13 4 8 5 25 8 5 6 14 15 16 17 18 19 8 9 10 11 20 12 21 13 22 13 23 24 1.5088 1.4031 1.4625 0.992 1.2557 1.5335 1.5318 1.1052 1.1111 1.103 1.1021 1.1056 1.1046 1.4922 1.4196 1.4195 1.4096 1.095 1.4109 1.0935 1.4157 1.0952 1.4154 1.0954 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 5 1 1 1 5 5 6 2 2 2 4 4 15 4 4 4 17 17 18 8 8 9 1 1 3 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 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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|-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 8 8 8 4 4 25 25 25 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 9 9 10 10 8 8 10 10 8 8 9 9 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 8 8 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 6 14 3 7 4 15 16 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 1 3 1 3 11 20 11 20 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 156.5375 -81.3665 39.502 -0.5662 179.6652 54.5203 -68.424 173.6142 -61.5557 62.5265 -178.2854 179.0328 -56.885 62.3031 52.8783 176.9605 -63.8514 63.0236 -177.7943 -57.9475 178.9082 -61.9097 57.937 -55.2431 63.939 -176.2142 176.7827 -2.9793 -3.3499 176.8881 -179.8882 0.0719 0.2412 -179.7987 179.9623 -0.397 -0.173 179.4676 -0.1224 179.88 179.9186 -0.079 -0.0134 179.9253 -179.6487 0.29 -0.0644 -179.9852 179.9332 0.0124 0.1325 -179.9466 -179.8061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:6,13,11,12,9,10,5,4,7,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;;s1s3s7;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.773931 0.000000 2.302060 4.757493 0.000000 1.426868 2.399166 2.718857 0.000000 2.392108 1.423702 4.213660 1.523376 0.000000 2.398631 3.753881 2.789807 1.521107 2.515977 0.000000 2.338852 4.843017 2.384328 3.662883 4.714588 4.194715 0.000000 1.359462 4.035794 1.221254 2.361288 3.656151 2.845692 1.484716 0.000000 3.557649 6.187224 2.885548 4.772359 5.931437 4.977944 1.379975 2.467616 0.000000 2.706799 4.566948 3.549705 4.109955 4.798107 4.973182 1.379867 2.467613 2.416042 0.000000 4.683629 7.133848 4.259439 6.001526 7.027231 6.291176 2.389627 3.746577 1.394787 2.789732 0.000000 4.075142 5.785199 4.734677 5.489572 6.101052 6.287428 2.389577 3.746617 2.789672 1.394871 2.415889 0.000000 4.889960 6.963221 5.018783 6.300694 7.099517 6.852346 2.759219 4.243935 2.415827 2.416053 1.394690 1.394938 0.000000 2.058595 2.627419 2.701025 1.097377 2.143756 2.169656 3.996597 2.638745 5.096723 4.455738 6.349620 5.847725 6.665437 0.000000 2.664826 2.041208 4.657452 2.177461 1.095047 2.786532 4.828152 3.959925 5.979913 4.848310 6.985974 6.045754 7.014284 3.068300 0.000000 3.355109 2.050444 4.859216 2.176948 1.093955 2.797896 5.693573 4.510528 6.869090 5.855264 8.025078 7.176544 8.158546 2.502661 1.780781 0.000000 2.853199 4.572016 2.271483 2.195205 3.466494 1.092694 4.177008 2.788220 4.748298 5.179529 6.124563 6.464646 6.865319 2.445420 3.846733 3.705648 0.000000 3.335214 3.999730 3.781696 2.164240 2.647538 1.095853 5.276664 3.911828 6.071580 5.989778 7.383888 7.316796 7.928263 2.634198 2.933348 2.488543 1.743716 0.000000 2.550832 4.173885 3.129614 2.175585 2.923910 1.095720 4.066658 2.973243 4.723659 4.844125 5.951524 6.047560 6.523048 3.070168 2.776855 3.366816 1.765087 1.774964 0.000000 3.925694 6.671196 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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 -18.81721 -18.76327 -18.75597 -10.03168 -9.96303 -9.94673 -9.92362 -9.91648 -9.91601 -9.91515 -9.91449 -9.91438 -9.88562 -1.04476 -0.96386 -0.94332 -0.80553 -0.73865 -0.70244 -0.69502 -0.62676 -0.61507 -0.56831 -0.55791 -0.51303 -0.50176 -0.46554 -0.44509 -0.43997 -0.41983 -0.41658 -0.40482 -0.39054 -0.39029 -0.38781 -0.37028 -0.35490 -0.34298 -0.32721 -0.32141 -0.31908 -0.30808 -0.27653 -0.26839 -0.24839 -0.24269 -0.22928 -0.21981 -0.07812 -0.04756 -0.00368 0.03591 0.08642 0.09187 0.09730 0.10561 0.11377 0.11910 0.12718 0.13329 0.13488 0.14988 0.16086 0.17400 0.17725 0.19276 0.20163 0.20722 0.21056 0.21549 0.23387 0.24630 0.25506 0.26554 0.27019 0.27690 0.28894 0.30079 0.31128 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0.38382 0.17313 -0.20863 -0.06037 0.06958 0.34878 0.22604 0.29286 0.18584 0.31586 0.21888 0.14782 0.37127 -0.14929 0.07633 0.02848 0.19018 0.21494 -0.00069 -0.02375 -0.01642 -0.18878 0.00927 -0.15542 0.09690 0.03227 0.05098 0.01908 0.03403 0.01116 0.05856 -0.03212 -0.03588 -0.09805 -1.04166 0.12619 -0.92694 -0.32241 0.42302 -0.21240 -0.41133 -0.47120 0.06908 -0.27995 -0.40156 -0.94500 -0.08421 -0.09544 0.63451 0.91908 -0.46256 0.04931 -0.12169 0.70615 0.06621 0.40907 0.54427 0.20019 0.62048 -0.05374 -0.21208 0.13421 -0.02114 0.00167 -0.01431 0.00691 0.00201 -0.00915 -0.02960 -0.03059 -0.00453 -0.02217 -0.03416 -0.04289 0.00475 -0.00062 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 1.13226 0.85938 0.94222 0.87969 1.01543 1.20455 1.25195 0.15649 0.38626 0.44634 1.13227 0.85956 0.94310 0.89104 1.07628 1.13533 1.25793 0.28424 0.37372 0.47304 1.13246 0.85920 0.97224 0.84938 1.31622 1.06429 1.02456 0.42555 0.23543 0.34628 1.17436 0.81406 0.75137 0.49446 0.70727 0.90919 0.96712 -0.00926 0.04107 0.14843 1.17434 0.81416 0.74607 0.60363 0.95211 0.77665 0.89246 0.19854 0.07948 0.13432 1.17416 0.81434 0.72321 0.69440 0.93296 0.90315 0.91042 0.22950 0.17830 0.19195 1.17426 0.81382 0.75751 0.42072 0.90511 0.94098 0.80738 -0.07312 -0.21302 0.20482 1.17449 0.81383 0.80559 0.19920 0.90175 0.83643 0.76225 0.04436 0.10527 0.14674 1.17434 0.81397 0.75434 0.54186 0.92107 0.96026 0.75650 0.04810 0.19578 0.21287 1.17434 0.81396 0.75484 0.53263 0.94342 0.93435 0.76052 0.11642 0.08472 0.22867 1.17438 0.81412 0.75698 0.50514 0.93332 0.93144 0.76145 0.08552 0.02593 0.23811 1.17438 0.81410 0.75642 0.50506 0.91846 0.94757 0.76024 -0.03492 0.16027 0.23025 1.17440 0.81412 0.75933 0.50612 0.94164 0.92529 0.75290 0.13773 -0.00847 0.22760 0.51641 0.23112 0.51973 0.27790 0.51824 0.25923 0.50922 0.20517 0.51333 0.26487 0.51090 0.26434 0.51578 0.21547 0.51812 0.23515 0.51982 0.24098 0.52013 0.24248 0.51977 0.24145 0.49493 0.15635 1.5880 0.3452 -1.8871 2.4904 -68.3090 -78.8212 -80.0315 7.4920 2.6428 1.9793 7.4116 -3.1006 -4.3110 7.4920 2.6428 1.9793 56.3203 7.6101 6.2570 40.1247 -33.4319 -19.2855 -1.5893 0.3608 -7.7347 7.4714 -2724.2711 -779.7061 -171.9359 122.3489 -1.2591 37.5044 3.3614 -7.0031 -9.2358 -666.8492 -554.0612 -172.2158 -27.4141 9.4976 -6.1695 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:6,13,11,12,9,10,5,4,7,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;;s1s3s7;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839642 0.000000 2.334786 4.536988 0.000000 1.508846 2.486176 2.778776 0.000000 2.393675 1.462549 4.188177 1.533529 0.000000 2.488883 3.860776 3.264556 1.531796 2.568683 0.000000 2.402277 4.811600 2.441556 3.800926 4.747799 4.479129 0.000000 1.403125 3.948990 1.255656 2.481395 3.673409 3.192756 1.492209 0.000000 3.704201 6.047726 2.887139 4.970165 6.044511 5.549374 1.419562 2.493610 0.000000 2.780830 4.836643 3.714182 4.288182 4.859968 5.001173 1.419542 2.550269 2.457761 0.000000 4.852142 7.077962 4.295789 6.226898 7.174145 6.808450 2.450491 3.796241 1.409583 2.833105 0.000000 4.191313 6.078853 4.888799 5.698834 6.211687 6.370534 2.449132 3.833254 2.829486 1.410873 2.452433 0.000000 5.047653 7.092489 5.123267 6.533094 7.246673 7.160555 2.828091 4.319520 2.446888 2.449578 1.415685 1.415436 0.000000 2.114683 2.708682 2.468392 1.105201 2.183786 2.189587 4.022544 2.592162 4.988720 4.764324 6.322344 6.147662 6.815099 0.000000 2.634662 2.135234 4.745840 2.171712 1.111137 2.795463 4.892582 4.029276 6.273897 4.731888 7.288030 6.015299 7.179637 3.096115 0.000000 3.374094 2.053691 4.858168 2.167011 1.102979 2.836132 5.748899 4.556308 6.994379 5.946090 8.181241 7.307893 8.318743 2.540072 1.800972 0.000000 2.768527 4.660883 2.743100 2.178900 3.517607 1.102128 4.241316 2.966457 5.093490 4.995706 6.383995 6.306267 6.905881 2.508709 3.799782 3.837339 0.000000 3.450489 4.180899 4.067925 2.173347 2.840736 1.105641 5.527110 4.171771 6.562400 6.070217 7.856942 7.451863 8.245852 2.555826 3.171354 2.661780 1.786363 0.000000 2.734026 4.186868 3.949668 2.185343 2.825012 1.104640 4.634615 3.598170 5.795806 4.884869 6.926660 6.186063 7.095101 3.108158 2.596759 3.197234 1.795796 1.792380 0.000000 4.040729 6.358204 2.543116 5.070947 6.301860 5.567810 2.168428 2.663920 1.095017 3.440277 2.189359 3.924246 3.448644 4.891016 6.675047 7.148457 4.962363 6.494510 5.980761 0.000000 2.419890 4.162629 4.022935 3.835178 4.132772 4.574700 2.175633 2.769811 3.444319 1.093547 3.926567 2.183241 3.445557 4.495277 3.841280 5.230045 4.795822 5.600955 4.326781 4.334037 0.000000 5.828143 8.045784 4.956999 7.139477 8.157804 7.676265 3.443045 4.667006 2.174199 3.928317 1.095214 3.444907 2.180989 7.139303 8.324980 9.135573 7.154223 8.699082 7.849695 2.526276 5.021778 0.000000 4.835113 6.437672 5.851559 6.310073 6.611996 6.978434 3.441951 4.721204 3.924842 2.174747 3.444560 1.095362 2.180061 6.864658 6.268240 7.712858 7.031349 8.042865 6.663336 5.019597 2.516342 4.349369 0.000000 6.116599 8.069475 6.197553 7.610447 8.271785 8.225986 3.923877 5.415231 3.439159 3.441305 2.180713 2.180274 1.095787 7.903804 8.157181 9.354329 7.968818 9.316801 8.113136 4.356865 4.351369 2.511852 2.510073 0.000000 2.399611 0.992027 4.177527 2.611575 1.998599 4.054962 4.037972 3.406870 5.273943 3.963830 6.213760 5.151716 6.163272 2.887061 2.436390 2.871861 4.721873 4.602958 4.310701 5.688410 3.337040 7.195403 5.512334 7.118947 0.000000 1.5803269 0.4093882 0.3616205 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. 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= 4851 LenP2D= 16512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.05D-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= 151 151 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.865778433331 -612.851792495424 0.013985937906 -613.035903258887 -0.184110763463 -613.039080572870 -0.003177313982 -613.125415788901 -0.086335216031 -613.140485495572 -0.015069706671 -613.140841914938 -0.000356419366 -613.140930269109 -0.000088354172 -613.140936547197 -0.000006278088 -613.141040596387 -0.000104049190 -613.141040533148 0.000000063240 -613.141040735144 -0.000000201996 -613.141040737571 -0.000000002427 -613.141040750764 -0.000000013194 -613.141040751450 -0.000000000686 -613.141040751510 -0.000000000060 -613.141040751510 0.000000000000 -613.141040752 17 6.112155484211e+02 -2.992323932324e+03 9.880675282590e+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. 6.24776574e-01 1.35806215e-01 -7.42423088e-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 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 0.006366223 0.027847536 -0.006331153 -0.015464883 0.022979364 0.019275547 -0.013990855 -0.043004971 0.020121394 -0.037256680 -0.022530027 -0.006323866 0.009284087 -0.003106796 -0.005637272 -0.012305247 -0.013361658 -0.002689045 -0.034646466 -0.008143879 0.002085133 0.040720082 0.022806831 -0.006308195 0.017971885 -0.017227289 -0.002917069 0.007225243 0.027348748 0.000449761 0.008739234 -0.009219158 -0.002312971 0.001825764 0.012687521 0.001507019 0.012118568 0.005149052 -0.002015370 -0.001549594 -0.001161143 0.006462198 0.000165419 -0.006942544 -0.013420605 -0.003381798 -0.002023504 0.003504899 0.003796256 -0.001386582 0.003351588 -0.007301668 0.001700831 -0.003091102 0.001542409 0.002733648 -0.005895453 -0.004915960 -0.004942522 0.001352924 -0.006241191 -0.000415933 0.000218365 0.004722336 -0.003944532 -0.001361220 0.001261823 0.006320234 0.000538269 0.006104557 0.002368716 -0.000948003 0.015210458 0.005468057 0.000384228 0.043004971 0.013261357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.164870995400 -613.164902677051 -0.000031681650 -613.164901174971 0.000001502080 -613.164902995454 -0.000001820483 -613.164903071261 -0.000000075807 -613.164903078795 -0.000000007534 -613.164903079064 -0.000000000269 -613.164903079056 0.000000000008 -613.164903079083 -0.000000000027 -613.164903079 9 6.101808611627e+02 -2.955261482911e+03 9.702806020553e+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 -18.811032 -18.763917 -18.758602 -10.034726 -9.967730 -9.950351 -9.935058 -9.925740 -9.924352 -9.922592 -9.922266 -9.921821 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0.929855 0.936985 0.951629 0.970191 0.982830 1.018432 1.032576 1.046104 1.055525 1.084642 1.108651 1.119832 1.132064 1.164050 1.219407 1.223207 1.264300 1.268317 1.322337 1.476003 1.645252 1.684261 1.766773 22.263872 22.457962 22.471657 22.539418 22.576689 22.591999 22.620274 22.651272 22.666197 22.759165 41.485146 41.516808 41.557078 29.115759 29.116993 29.118899 15.956402 15.959437 15.958782 15.953686 15.956226 15.954585 15.955775 15.954737 15.955797 15.956120 2.469277 2.653135 2.696114 1.510740 1.605844 1.648664 1.624771 1.550967 1.697715 1.506106 1.588121 1.474627 1.208164 1.470504 1.615868 1.504637 1.510217 1.389185 1.787807 1.201901 1.366407 1.429091 1.511263 1.231164 1.251965 1.337644 1.482764 1.376653 1.906318 2.136005 2.268695 1.294888 1.202129 2.434436 2.233446 1.792639 1.390312 1.903120 2.011627 1.851879 1.513992 1.354206 1.659139 1.155516 1.162344 1.241938 1.402864 1.220501 1.457175 1.350934 1.679261 1.274108 1.709473 1.609213 1.210933 1.208488 1.089165 1.632555 1.698090 1.533908 1.339683 1.434707 1.569751 1.445420 1.653806 1.515854 1.317957 1.333596 1.746961 1.619141 1.709291 1.920622 1.619453 1.592252 1.593612 1.672039 1.691598 2.190130 1.920596 2.029389 2.180895 2.118995 2.342742 2.238450 1.597998 1.901653 1.869345 2.486124 2.356014 2.146794 2.191662 3.206813 2.448697 1.922844 2.211287 2.982334 2.711907 2.494618 2.530946 2.734031 2.822190 2.876016 2.886760 2.927898 2.941499 2.848017 2.920236 2.916570 2.865536 2.987792 2.810388 2.966241 2.878283 2.723157 2.784066 2.630242 2.661359 2.621504 2.591379 2.962941 2.849877 2.748489 2.815039 2.834854 2.912751 4.837684 4.998882 5.398387 57.409961 57.413417 57.408446 57.405726 57.401539 57.386907 57.384545 57.390972 57.396517 57.380851 105.851444 105.848639 105.839633 6.101808611627D+02 PT1227.900S 2017-07-29T18:59:20.000+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 -0.274563 -0.426510 -0.225626 0.001929 -0.371746 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0.52348 0.56435 0.58136 0.60008 0.61433 0.64818 0.64983 0.67864 0.69844 0.72234 0.73772 0.77804 0.81780 0.82751 0.85266 0.87562 0.89454 0.90496 0.92986 0.93699 0.95163 0.97019 0.98283 1.01843 1.03258 1.04610 1.05552 1.08464 1.10865 1.11983 1.13206 1.16405 1.21941 1.22321 1.26430 1.26832 1.32234 1.47600 1.64525 1.68426 1.76677 22.26387 22.45796 22.47166 22.53942 22.57669 22.59200 22.62027 22.65127 22.66620 22.75917 41.48515 41.51681 41.55708 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 -18.81103 -18.76392 -18.75860 -10.03473 -9.96773 -9.95035 -9.93506 -9.92574 -9.92435 -9.92259 -9.92227 -9.92182 -9.89913 -1.00997 -0.93827 -0.92257 -0.79437 -0.73053 -0.69999 -0.69067 -0.62597 -0.60321 -0.56477 -0.54950 -0.50790 -0.49255 -0.45780 -0.44308 -0.42319 -0.41700 -0.40517 -0.40004 -0.38886 -0.38623 -0.37543 -0.36901 -0.35754 -0.34025 -0.33073 -0.32423 -0.31640 -0.30173 -0.27879 -0.26470 -0.24341 -0.24205 -0.23409 -0.22086 -0.09291 -0.05243 -0.00386 0.02967 0.06802 0.08430 0.09591 0.09673 0.10949 0.12030 0.12345 0.12448 0.13036 0.14774 0.15144 0.15676 0.16794 0.17369 0.18402 0.19667 0.20263 0.20624 0.21048 0.22794 0.24847 0.26083 0.26421 0.26803 0.27049 0.28090 0.29931 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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 1.13239 0.85929 0.94467 0.91687 0.98445 1.18709 1.24368 0.19215 0.40145 0.46480 1.13236 0.85948 0.94803 0.90462 1.05765 1.24505 1.13299 0.27844 0.47037 0.40388 1.13253 0.85916 0.97468 0.86084 1.30131 1.04861 1.02633 0.43880 0.24948 0.36066 1.17451 0.81401 0.75299 0.53308 0.66743 0.90578 0.95473 0.01125 0.04312 0.13816 1.17440 0.81420 0.74332 0.61296 0.93445 0.84007 0.81666 0.17865 0.11500 0.10413 1.17421 0.81435 0.72490 0.69368 0.92699 0.91446 0.88261 0.21768 0.20181 0.14856 1.17435 0.81390 0.75350 0.47145 0.88883 0.89943 0.82262 -0.07398 -0.12023 0.15090 1.17462 0.81385 0.80557 0.23355 0.87881 0.82462 0.74327 0.05393 0.10322 0.15793 1.17441 0.81402 0.75608 0.55918 0.91405 0.91538 0.77278 0.03164 0.18979 0.21281 1.17441 0.81400 0.75508 0.56299 0.94510 0.88495 0.77313 0.11251 0.11544 0.20612 1.17441 0.81415 0.75618 0.52257 0.93195 0.88936 0.78469 0.08437 0.05505 0.20597 1.17441 0.81415 0.75593 0.51969 0.91071 0.90631 0.78854 -0.04465 0.16807 0.22388 1.17445 0.81415 0.76006 0.52596 0.93917 0.88374 0.76902 0.12632 0.04004 0.18808 0.51024 0.23384 0.51222 0.29449 0.51400 0.27164 0.50735 0.23205 0.50694 0.27335 0.50772 0.27231 0.51025 0.21849 0.51270 0.22209 0.51507 0.24972 0.51521 0.25207 0.51518 0.25064 0.48448 0.16692 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 -0.326848 -0.432886 -0.252403 0.004931 -0.333852 -0.699248 0.219220 0.210626 -0.340127 -0.343734 -0.218702 -0.217034 -0.220989 0.255921 0.193295 0.214358 0.260594 0.219716 0.219968 0.271266 0.265204 0.235215 0.232721 0.234181 0.348607 0.00000 6.61907701e-01 2.91242800e-01 -8.99192149e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6824 0.7403 -2.2855 2.9329 -65.2574 -79.7693 -80.4540 6.6843 7.7291 -3.1039 9.9028 -4.6091 -5.2937 6.6843 7.7291 -3.1039 51.9084 18.0989 0.2695 27.6946 -25.1548 -22.1157 7.6185 0.3815 -11.9291 0.2729 -2818.2175 -706.6364 -298.1802 83.7433 99.1434 -12.9457 -3.8629 21.6805 1.0931 -653.5697 -627.2585 -165.6747 -73.2100 21.1903 -0.1590 0 -613.1649031 3.205E-9 2.967E-5 7.3625094,-3.4267423,-3.9357671,4.9696083,5.746392,-2.307666 C01 [X(C10H12O3)] 0.6619077 0.2912428 -0.8991921 @ -0.000022957 0.000025981 -0.000027600 0.000052034 -0.000008968 0.000019354 -0.000035902 -0.000039725 0.000007943 -0.000077618 0.000034316 0.000033156 -0.000031975 -0.000059823 -0.000037447 0.000019730 -0.000025646 -0.000003844 -0.000057474 -0.000046396 0.000005698 0.000141992 0.000062876 0.000004389 0.000074334 0.000000767 -0.000004829 0.000000780 0.000010657 0.000011583 -0.000029242 -0.000009444 0.000012788 0.000001656 -0.000001338 -0.000006316 -0.000006037 0.000004078 -0.000004670 0.000006613 0.000012129 -0.000013560 0.000010370 0.000001866 0.000021266 0.000015794 0.000028214 -0.000006483 -0.000015701 0.000006788 0.000002055 0.000002182 -0.000005589 -0.000001334 0.000001703 0.000007810 0.000007549 -0.000017119 0.000008882 -0.000001815 0.000010939 -0.000012700 -0.000011078 0.000000649 0.000002320 -0.000010079 0.000008257 -0.000003136 0.000008801 -0.000005056 0.000000856 0.000003323 -0.000047953 0.000005228 -0.000008850 168.10519999999997 AuxInfo=1/0/N:6,13,11,12,9,10,5,4,7,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;;s1s3s7;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000103497 EM64L-G09RevD.01 29-Jul-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:6,13,11,12,9,10,5,4,7,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;;s1s3s7;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29801.inp" -scrdir="/scratch/" chk=000103497-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 000103497 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| 0.000148 0.000031 0.009173 0.002906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.988556e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.6351022950 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:6,13,11,12,9,10,5,4,7,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;;s1s3s7;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839642 0.000000 2.334786 4.536988 0.000000 1.508846 2.486176 2.778777 0.000000 2.393674 1.462549 4.188177 1.533529 0.000000 2.488883 3.860776 3.264556 1.531796 2.568683 0.000000 2.402276 4.811599 2.441556 3.800926 4.747798 4.479129 0.000000 1.403126 3.948990 1.255656 2.481396 3.673409 3.192756 1.492208 0.000000 3.704201 6.047726 2.887139 4.970165 6.044510 5.549373 1.419562 2.493609 0.000000 2.780831 4.836643 3.714182 4.288183 4.859968 5.001172 1.419542 2.550269 2.457761 0.000000 4.852143 7.077962 4.295789 6.226899 7.174145 6.808450 2.450492 3.796241 1.409583 2.833105 0.000000 4.191313 6.078852 4.888800 5.698834 6.211686 6.370534 2.449132 3.833253 2.829486 1.410872 2.452434 0.000000 5.047653 7.092489 5.123267 6.533095 7.246672 7.160555 2.828091 4.319520 2.446888 2.449578 1.415685 1.415437 0.000000 2.114683 2.708683 2.468392 1.105201 2.183787 2.189588 4.022544 2.592162 4.988720 4.764325 6.322345 6.147662 6.815100 0.000000 2.634662 2.135234 4.745840 2.171712 1.111137 2.795463 4.892582 4.029276 6.273897 4.731888 7.288031 6.015299 7.179636 3.096116 0.000000 3.374093 2.053691 4.858168 2.167010 1.102979 2.836132 5.748898 4.556308 6.994378 5.946090 8.181241 7.307893 8.318743 2.540072 1.800973 0.000000 2.768528 4.660884 2.743099 2.178900 3.517607 1.102128 4.241316 2.966457 5.093490 4.995706 6.383995 6.306267 6.905881 2.508709 3.799783 3.837340 0.000000 3.450489 4.180899 4.067925 2.173347 2.840736 1.105642 5.527110 4.171771 6.562400 6.070217 7.856942 7.451863 8.245852 2.555826 3.171354 2.661780 1.786364 0.000000 2.734025 4.186868 3.949668 2.185343 2.825011 1.104640 4.634615 3.598170 5.795805 4.884868 6.926660 6.186063 7.095100 3.108158 2.596759 3.197234 1.795797 1.792380 0.000000 4.040729 6.358204 2.543116 5.070948 6.301860 5.567810 2.168429 2.663920 1.095017 3.440277 2.189358 3.924246 3.448643 4.891017 6.675047 7.148457 4.962362 6.494510 5.980761 0.000000 2.419891 4.162629 4.022936 3.835178 4.132771 4.574699 2.175633 2.769811 3.444319 1.093547 3.926567 2.183241 3.445557 4.495278 3.841279 5.230045 4.795822 5.600955 4.326780 4.334037 0.000000 5.828143 8.045784 4.956999 7.139478 8.157804 7.676265 3.443046 4.667006 2.174199 3.928318 1.095214 3.444908 2.180989 7.139303 8.324980 9.135573 7.154223 8.699082 7.849696 2.526276 5.021778 0.000000 4.835112 6.437672 5.851559 6.310073 6.611996 6.978433 3.441951 4.721203 3.924842 2.174746 3.444560 1.095361 2.180061 6.864658 6.268240 7.712858 7.031349 8.042864 6.663335 5.019596 2.516342 4.349369 0.000000 6.116599 8.069474 6.197552 7.610446 8.271784 8.225985 3.923877 5.415230 3.439158 3.441305 2.180713 2.180274 1.095786 7.903804 8.157180 9.354329 7.968818 9.316800 8.113135 4.356864 4.351368 2.511851 2.510073 0.000000 2.399611 0.992026 4.177527 2.611575 1.998599 4.054962 4.037972 3.406870 5.273943 3.963831 6.213761 5.151717 6.163273 2.887061 2.436390 2.871860 4.721873 4.602958 4.310701 5.688411 3.337040 7.195404 5.512335 7.118946 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:6,13,11,12,9,10,5,4,7,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;;s1s3s7;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5803267 0.4093882 0.3616205 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= 4851 LenP2D= 16512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.05D-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= 151 152 152 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.905811562709 -612.849894097637 0.055917465073 -613.045854683492 -0.195960585856 -613.077851275829 -0.031996592337 -613.160434152327 -0.082582876498 -613.164504126579 -0.004069974252 -613.164833747466 -0.000329620887 -613.164935039593 -0.000101292127 -613.164944200268 -0.000009160675 -613.164906999085 0.000037201183 -613.164907119454 -0.000000120369 -613.164907209090 -0.000000089636 -613.164907251864 -0.000000042774 -613.164907285350 -0.000000033486 -613.164907285980 -0.000000000630 -613.164907286043 -0.000000000064 -613.164907286069 -0.000000000025 -613.164907286 17 6.101808000376e+02 -2.955261342271e+03 9.702805326519e+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=73097385. 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= 2.78D+02 9.93D+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= 9.35D+01 2.30D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 3.63D-01 8.39D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.15D-04 1.08D-03. 50 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.51D-08 1.23D-05. 3 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 1.42D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 4.56D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.279 -7.780 111.800 4.764 15.062 73.996 271.304 -16.841 232.662 5.495 53.503 124.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT950.600S 2017-07-29T19:03:29.000+02:00 -18.81103 -18.76392 -18.75860 -10.03472 -9.96773 -9.95035 -9.93506 -9.92574 -9.92435 -9.92260 -9.92227 -9.92182 -9.89913 -1.00996 -0.93827 -0.92257 -0.79437 -0.73053 -0.69999 -0.69068 -0.62597 -0.60321 -0.56477 -0.54950 -0.50790 -0.49256 -0.45780 -0.44308 -0.42319 -0.41700 -0.40517 -0.40004 -0.38886 -0.38623 -0.37543 -0.36901 -0.35754 -0.34025 -0.33073 -0.32423 -0.31640 -0.30173 -0.27879 -0.26470 -0.24341 -0.24205 -0.23409 -0.22086 -0.09291 -0.05243 -0.00386 0.02967 0.06802 0.08430 0.09590 0.09672 0.10949 0.12030 0.12345 0.12448 0.13036 0.14774 0.15144 0.15676 0.16794 0.17369 0.18402 0.19667 0.20263 0.20624 0.21048 0.22794 0.24847 0.26082 0.26420 0.26804 0.27048 0.28089 0.29932 0.31494 0.32143 0.33111 0.33982 0.34287 0.34927 0.35649 0.36795 0.37303 0.38175 0.38428 0.38632 0.39239 0.40078 0.41758 0.42536 0.44654 0.46072 0.47298 0.48813 0.50484 0.52349 0.56434 0.58136 0.60009 0.61433 0.64818 0.64986 0.67866 0.69845 0.72234 0.73772 0.77805 0.81780 0.82751 0.85266 0.87562 0.89454 0.90496 0.92984 0.93699 0.95163 0.97018 0.98283 1.01843 1.03259 1.04611 1.05552 1.08464 1.10864 1.11983 1.13207 1.16405 1.21940 1.22321 1.26431 1.26832 1.32234 1.47601 1.64525 1.68427 1.76678 22.26387 22.45796 22.47166 22.53942 22.57669 22.59200 22.62028 22.65127 22.66620 22.75916 41.48514 41.51681 41.55708 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 -0.326879 -0.432890 -0.252416 0.004928 -0.333862 -0.699233 0.219198 0.210684 -0.340082 -0.343791 -0.218717 -0.217036 -0.220985 0.255908 0.193306 0.214370 0.260589 0.219713 0.219964 0.271267 0.265226 0.235225 0.232725 0.234181 0.348606 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 -0.326879 -0.084284 -0.252416 0.260836 0.073814 0.001033 0.219198 0.210684 -0.068814 -0.078565 0.016507 0.015689 0.013196 0.00000 -6.75310127e-01 2.98888553e-01 8.86573641e-01 1.65278720e+02 -7.78044281e+00 1.11800037e+02 4.76402594e+00 1.50616463e+01 7.39964002e+01 -10.3504 -3.3975 -2.0178 -0.0009 -0.0008 -0.0008 35.6442 46.4077 80.7511 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 35.5670 46.3953 80.7356 98.6163 127.7500 170.1189 191.0805 202.3801 246.3093 306.9192 377.4468 403.5737 406.8555 420.1578 443.9750 487.6845 498.6081 614.0194 659.4939 680.8040 702.4589 774.7935 796.3553 812.9814 864.9277 894.5741 920.0167 954.9477 990.3383 996.0286 999.6070 1009.5383 1018.9185 1044.0261 1051.6131 1086.9745 1114.7383 1140.8492 1174.5452 1180.8511 1196.6226 1240.4426 1293.4119 1314.4536 1321.9813 1339.6062 1382.0252 1389.8266 1392.0887 1437.9712 1456.9876 1466.2961 1477.4335 1480.1706 1584.4655 1611.0507 1622.5217 2962.4635 2992.2145 3044.1622 3078.5955 3089.4116 3107.5746 3131.3911 3143.6473 3155.8820 3167.4699 3177.5859 3548.5336 3.9412 5.1263 6.5447 4.7298 2.8578 4.0596 1.1395 2.8886 4.0307 4.8866 3.4633 2.8346 3.8137 1.3075 3.1142 3.9585 3.5404 6.4443 6.7290 5.0564 1.5910 4.0276 2.2189 6.2109 1.2441 2.0170 1.3379 1.4181 6.1677 1.3942 3.6777 1.3306 3.0453 2.3273 2.6660 1.7047 2.1825 1.5998 1.0566 1.1445 1.3808 3.1357 1.4430 1.3238 1.2758 1.2909 1.3195 8.0396 1.2493 2.2401 1.0803 1.0613 2.2220 1.0599 6.7529 6.1040 10.4136 1.0683 1.0367 1.0857 1.0962 1.0980 1.1002 1.0855 1.0890 1.0937 1.0974 1.0985 1.0655 0.0029 0.0065 0.0251 0.0271 0.0275 0.0692 0.0245 0.0697 0.1441 0.2712 0.2907 0.2720 0.3719 0.1360 0.3617 0.5547 0.5186 1.4315 1.7243 1.3808 0.4625 1.4245 0.8291 2.4186 0.5484 0.9510 0.6672 0.7619 3.5640 0.8149 2.1652 0.7990 1.8628 1.4946 1.7371 1.1867 1.5979 1.2268 0.8588 0.9403 1.1650 2.8427 1.4223 1.3476 1.3137 1.3649 1.4848 9.1497 1.4264 2.7291 1.3511 1.3444 2.8577 1.3682 9.9886 9.3344 16.1522 5.5239 5.4685 5.9278 6.1215 6.1747 6.2600 6.2715 6.3411 6.4180 6.4869 6.5352 7.9046 0.7571 1.4222 2.7713 0.1123 4.7792 0.4117 0.1707 1.5206 5.4085 8.1799 4.8747 0.4678 16.6011 129.6178 24.9079 0.3641 9.6233 0.6252 5.0700 12.5285 94.6944 9.1378 21.0977 21.9459 0.1782 10.4586 8.9531 3.2328 3.0621 1.0318 100.1491 0.7404 97.8505 142.4152 140.9577 19.5860 7.0345 36.7158 0.0521 46.8409 27.5143 310.1231 5.5282 2.4791 11.3671 13.8113 2.8476 3.0736 39.5690 15.7874 3.1009 15.1878 7.9517 11.2411 36.1523 11.1310 159.0368 54.6233 22.0603 7.0818 6.3013 54.0547 14.2769 0.1982 10.0704 14.2622 20.3989 9.4813 6.9096 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 0.00 0.00 -0.04 0.01 0.13 0.16 -0.01 -0.02 0.02 0.00 0.00 -0.06 0.01 0.00 0.08 -0.01 -0.12 -0.14 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.08 0.17 0.01 0.08 -0.18 -0.01 -0.08 0.17 0.01 0.09 -0.19 0.00 0.01 -0.01 0.01 0.09 -0.12 0.00 -0.10 0.14 0.01 0.01 0.06 0.01 -0.14 -0.25 0.00 -0.10 -0.16 -0.03 -0.22 -0.09 -0.03 -0.14 0.30 0.02 0.14 -0.31 -0.03 -0.14 0.31 0.03 0.15 -0.33 0.00 0.01 -0.02 0.01 0.11 0.16 -0.01 0.08 -0.11 0.29 -0.09 -0.04 0.01 0.09 -0.15 -0.02 0.02 0.04 0.06 -0.03 0.07 -0.19 0.05 0.12 -0.02 0.03 -0.07 0.00 0.08 -0.13 -0.01 -0.03 0.03 -0.04 0.03 -0.07 -0.03 -0.10 0.15 -0.05 -0.04 0.04 -0.05 -0.11 0.15 0.05 -0.02 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