Gaussian 09 GINC-KIMIK2029 CBGUSER 000111277 EM64L-G09RevD.01 9-Aug-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 164.11649999999997 0 1 AuxInfo=1/0/N:12,13,7,10,8,9,5,6,11,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25OO1CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s5;s6;s8s9;s1s2;s7;s11;s3;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12832.inp" -scrdir="/scratch/" chk=000111277.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 000111277 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 12 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 12.0000000 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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 13 3 11 11 4 7 14 5 6 8 15 9 16 12 17 10 18 10 19 20 13 21 22 23 24 25 1.4359 1.3614 1.2235 1.4914 1.5118 1.0995 1.395 1.3949 1.3948 1.0867 1.3949 1.0868 1.338 1.0878 1.3948 1.086 1.395 1.0861 1.086 1.4988 1.0845 1.0842 1.0929 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 7 3 3 5 4 4 8 4 4 9 3 3 12 5 5 10 6 6 10 8 8 9 1 1 2 7 7 21 11 11 11 23 23 24 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 4 7 14 7 14 14 5 6 6 8 15 15 9 16 16 12 17 17 10 18 18 10 19 19 9 20 20 2 13 13 21 22 22 23 24 25 24 25 25 115.2576 110.2657 108.3524 106.6648 112.9734 109.467 108.9104 120.0 120.0056 119.9944 120.005 121.7404 118.2389 119.9983 120.7444 119.2573 124.1109 117.5293 118.3488 120.0 120.0201 119.979 120.0011 120.0111 119.9878 120.0012 120.0002 119.9986 126.5965 109.3493 124.0543 120.4145 121.5602 118.0253 109.8117 109.8478 109.3452 110.6692 108.5563 108.5765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 3 3 1 1 7 7 14 14 1 1 4 4 14 14 3 3 6 6 3 3 5 5 4 4 15 15 4 4 16 16 3 3 17 17 5 5 18 18 6 6 19 19 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 3 3 3 11 11 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 4 7 14 2 13 5 6 5 6 5 6 12 17 12 17 12 17 8 15 8 15 9 16 9 16 10 18 10 18 10 19 10 19 21 22 21 22 9 20 9 20 8 20 8 20 23 24 25 23 24 25 60.0014 -175.8846 -58.7727 0.0032 179.9742 31.4377 -148.5952 -89.9669 90.0001 148.4861 -31.5469 114.2327 -64.5379 -123.2874 57.942 -1.4268 179.8026 179.9858 1.453 0.0188 -178.514 -179.9821 -0.0481 -0.015 179.919 -0.014 -179.6789 178.5697 -1.0951 0.0064 179.9569 -179.9285 0.0219 -179.3926 0.6471 -0.6313 179.4084 0.0054 -179.9089 179.6704 -0.2438 -0.0016 179.9126 -179.9521 -0.0378 60.9343 -60.9975 179.9452 -119.0938 118.9743 -0.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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= 4977 LenP2D= 17219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.66D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00075 0.00265 0.00336 0.01653 0.01735 0.02008 0.02153 0.02157 0.02158 0.02160 0.02162 0.02168 0.02191 0.02590 0.02927 0.03362 0.04443 0.05395 0.07076 0.07230 0.07536 0.08844 0.14390 0.15720 0.15898 0.15935 0.15998 0.16003 0.16008 0.16011 0.16034 0.16271 0.16607 0.18807 0.19487 0.21681 0.21949 0.22042 0.23022 0.23459 0.24177 0.25674 0.25864 0.31139 0.31300 0.33350 0.34093 0.34455 0.34561 0.34607 0.35114 0.35188 0.35241 0.35267 0.35280 0.35367 0.35456 0.35628 0.40430 0.42263 0.42628 0.45845 0.46443 0.46632 0.47303 0.49615 0.58076 0.86578 RFO step: Lambda=-1.02137343D-08. 1 2 3 0.00184991 0.00000512 0.00000000 0.00000498 0.00000007 0.00000007 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 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 2.87146 2.65022 2.36495 2.87746 2.85425 2.08710 2.68176 2.67482 2.66690 2.07120 2.67062 2.07162 2.56034 2.07579 2.67472 2.07093 2.67123 2.07049 2.07075 2.86083 2.07010 2.07317 2.08857 2.08222 2.07840 2.02918 1.89745 1.84124 1.87666 1.98383 1.92251 1.93705 2.10716 2.09450 2.08145 2.10010 2.08964 2.09320 2.10229 2.08647 2.09436 2.15532 2.02778 2.09991 2.09720 2.09277 2.09321 2.09568 2.09221 2.09526 2.08960 2.09661 2.09697 2.15630 1.92266 2.20418 2.12073 2.12460 2.03784 1.90861 1.93279 1.91435 1.87827 1.90040 1.92875 1.60700 -2.54240 -0.47408 0.05116 -3.08089 0.98214 -2.17362 -1.06266 2.06477 3.03429 -0.12147 2.07348 -1.08860 -2.13249 0.98862 0.04597 -3.11611 3.12481 -0.04023 -0.00272 3.11542 -3.11871 0.03541 0.00893 -3.12013 -0.00596 3.13540 -3.12406 0.01730 -0.00645 -3.13966 3.12255 -0.01066 3.11861 -0.01875 -0.00169 -3.13905 0.00847 -3.13918 -3.13289 0.00265 -0.00229 -3.13782 3.13091 -0.00463 1.33598 -0.73096 -2.86431 -1.79574 2.42051 0.28715 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00008 -0.00006 0.00000 0.00000 0.00000 -0.00020 0.00020 0.00001 0.00015 -0.00035 0.00018 -0.00016 -0.00015 -0.00015 0.00004 0.00032 -0.00019 -0.00022 -0.00023 -0.00025 -0.00019 -0.00021 0.00000 0.00003 0.00004 0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00595 0.00577 0.00541 0.00623 0.00605 0.00569 0.00001 -0.00005 0.00002 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00008 0.00003 -0.00007 -0.00001 -0.00001 0.00001 0.00005 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00009 -0.00014 0.00001 -0.00001 0.00000 0.00010 0.00002 -0.00007 0.00016 -0.00008 -0.00012 -0.00052 -0.00055 -0.00054 0.00000 -0.00007 -0.00006 -0.00007 0.00001 0.00000 -0.00005 -0.00006 -0.00020 -0.00042 -0.00021 -0.00043 -0.00017 -0.00039 -0.00004 -0.00005 -0.00004 -0.00004 0.00006 0.00009 0.00005 0.00008 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00007 -0.00003 -0.00030 0.00001 -0.00007 0.00023 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00077 0.00050 0.00069 0.00068 0.00041 0.00060 -0.00001 -0.00006 0.00004 0.00000 -0.00003 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 0.00002 -0.00007 0.00004 -0.00008 0.00005 -0.00005 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00016 -0.00020 0.00001 -0.00001 0.00000 -0.00009 0.00021 -0.00006 0.00031 -0.00043 0.00005 -0.00067 -0.00070 -0.00069 0.00005 0.00024 -0.00025 -0.00028 -0.00021 -0.00024 -0.00024 -0.00027 -0.00019 -0.00039 -0.00018 -0.00037 -0.00017 -0.00036 -0.00005 -0.00006 -0.00002 -0.00003 0.00007 0.00010 0.00004 0.00007 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00007 -0.00003 -0.00026 0.00000 -0.00006 0.00020 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00672 0.00626 0.00610 0.00691 0.00646 0.00630 2.87145 2.65016 2.36499 2.87747 2.85422 2.08709 2.68172 2.67483 2.66689 2.07120 2.67059 2.07160 2.56032 2.07578 2.67469 2.07092 2.67123 2.07049 2.07074 2.86077 2.07009 2.07317 2.08859 2.08214 2.07844 2.02909 1.89751 1.84119 1.87664 1.98381 1.92250 1.93708 2.10715 2.09449 2.08146 2.10009 2.08963 2.09322 2.10228 2.08646 2.09438 2.15529 2.02779 2.09992 2.09721 2.09276 2.09322 2.09568 2.09222 2.09526 2.08960 2.09660 2.09696 2.15633 1.92282 2.20398 2.12074 2.12459 2.03784 1.90851 1.93300 1.91428 1.87858 1.89997 1.92880 1.60632 -2.54310 -0.47477 0.05121 -3.08065 0.98188 -2.17390 -1.06288 2.06452 3.03405 -0.12174 2.07328 -1.08898 -2.13266 0.98825 0.04579 -3.11647 3.12476 -0.04029 -0.00274 3.11539 -3.11865 0.03551 0.00896 -3.12007 -0.00596 3.13541 -3.12405 0.01732 -0.00648 -3.13966 3.12249 -0.01069 3.11835 -0.01875 -0.00175 -3.13885 0.00847 -3.13917 -3.13290 0.00265 -0.00227 -3.13782 3.13089 -0.00466 1.34269 -0.72470 -2.85821 -1.78883 2.42697 0.29345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.009630 0.001850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.387284e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 13 3 11 11 4 7 14 5 6 8 15 9 16 12 17 10 18 10 19 20 13 21 22 23 24 25 1.5195 1.4024 1.2515 1.5227 1.5104 1.1044 1.4191 1.4155 1.4113 1.096 1.4132 1.0963 1.3549 1.0985 1.4154 1.0959 1.4136 1.0957 1.0958 1.5139 1.0955 1.0971 1.1052 1.1019 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 7 3 3 5 4 4 8 4 4 9 3 3 12 5 5 10 6 6 10 8 8 9 1 1 2 7 7 21 11 11 11 23 23 24 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 4 7 14 7 14 14 5 6 6 8 15 15 9 16 16 12 17 17 10 18 18 10 19 19 9 20 20 2 13 13 21 22 22 23 24 25 24 25 25 116.2632 108.716 105.4953 107.5244 113.6653 110.1515 110.9847 120.7312 120.0058 119.258 120.327 119.7276 119.9318 120.4521 119.5459 119.9981 123.4905 116.1832 120.3159 120.161 119.9069 119.9321 120.0738 119.8747 120.0497 119.725 120.1266 120.1475 123.547 110.1601 126.2904 121.5092 121.7306 116.7599 109.3552 110.7407 109.6839 107.6169 108.8848 110.509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 3 3 1 1 7 7 14 14 1 1 4 4 14 14 3 3 6 6 3 3 5 5 4 4 15 15 4 4 16 16 3 3 17 17 5 5 18 18 6 6 19 19 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 3 3 3 11 11 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 4 7 14 2 13 5 6 5 6 5 6 12 17 12 17 12 17 8 15 8 15 9 16 9 16 10 18 10 18 10 19 10 19 21 22 21 22 9 20 9 20 8 20 8 20 23 24 25 23 24 92.0742 -145.669 -27.1626 2.9312 -176.5218 56.2722 -124.5393 -60.8861 118.3024 173.8518 -6.9597 118.8015 -62.3721 -122.1826 56.6438 2.6336 -178.54 179.0386 -2.3049 -0.1559 178.5006 -178.6891 2.0291 0.5114 -178.7704 -0.3417 179.645 -178.9956 0.9911 -0.3696 -179.8894 178.909 -0.6108 178.6832 -1.0745 -0.0968 -179.8545 0.4854 -179.8617 -179.5013 0.1516 -0.1312 -179.7841 179.3877 -0.2651 76.5459 -41.8807 -164.1129 -102.8885 138.6848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 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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 C 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 0.85930 0.94591 0.89696 1.20229 1.02869 1.22648 0.39485 0.14910 0.40383 1.13249 0.85916 0.97554 0.84767 1.09363 1.25938 1.04283 0.31378 0.41054 0.27215 1.17431 0.81391 0.74300 0.64726 0.84411 0.82568 0.94053 0.07836 0.04293 0.13489 1.17433 0.81392 0.75987 0.34399 0.89960 0.83480 0.88603 -0.13214 0.05415 -0.12418 1.17432 0.81402 0.75034 0.52329 0.93103 0.82928 0.88412 0.10415 0.17933 0.17849 1.17434 0.81403 0.75207 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10.3463 2.9187 -1655.4404 -1124.5494 -343.8031 -15.3235 -6.1151 26.5692 17.0101 -0.3429 -5.1846 -470.0322 -348.3087 -243.8340 -19.9691 -0.9570 12.6981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:12,13,7,10,8,9,5,6,11,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25OO1CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s5;s6;s8s9;s1s2;s7;s11;s3;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339411 0.000000 1.519511 2.785477 0.000000 2.472317 3.457290 1.522688 0.000000 3.015357 4.463967 2.557531 1.419125 0.000000 3.600294 3.767865 2.545143 1.415452 2.445589 0.000000 2.411749 4.098177 1.510403 2.538937 3.147347 3.615466 0.000000 4.341029 5.482101 3.853882 2.455217 1.411260 2.823564 4.460054 0.000000 4.769900 4.937292 3.847788 2.455274 2.825383 1.413232 4.802006 2.446545 0.000000 5.072480 5.687406 4.361498 2.838976 2.449943 2.448979 5.147827 1.415400 1.413554 0.000000 1.402434 1.251478 2.482271 3.271515 3.975923 4.019218 3.632271 5.126151 5.165138 5.637583 0.000000 3.480209 4.750441 2.524957 3.623924 4.397660 4.406173 1.354873 5.628599 5.634405 6.157433 4.491934 0.000000 2.392093 2.469974 3.805847 4.497677 4.860192 5.345613 4.741999 5.938900 6.348219 6.610261 1.513884 5.645485 0.000000 2.130583 2.355841 1.104447 2.167280 3.462131 2.621423 2.167007 4.621230 4.032217 4.851141 2.539280 2.655844 4.019052 0.000000 2.837477 4.733754 2.764261 2.181235 1.096033 3.438986 3.026703 2.176359 3.921275 3.442292 3.975103 4.350003 4.616959 3.825241 0.000000 3.863221 3.498615 2.742193 2.176146 3.438585 1.096252 3.842146 3.919695 2.179028 3.441981 4.052820 4.361524 5.489408 2.353335 4.344036 0.000000 2.746292 4.811093 2.225326 2.863152 2.946057 4.116029 1.098461 4.222192 5.107721 5.153583 4.122586 2.131844 4.997401 3.127686 2.507792 4.576313 0.000000 5.039420 6.360834 4.731859 3.446964 2.175971 3.919433 5.180925 1.095887 3.439849 2.179967 5.870102 6.384037 6.488615 5.591413 2.504601 5.015524 4.740785 0.000000 5.684486 5.508538 4.721183 3.445710 3.921024 2.177209 5.696757 3.440719 1.095657 2.179380 5.927923 6.391752 7.141483 4.710392 5.016878 2.507099 6.094297 4.346882 0.000000 6.132882 6.672916 5.457277 3.934769 3.442789 3.442576 6.209131 2.181980 2.180542 1.095793 6.650401 7.196735 7.553857 5.925889 4.347105 4.347965 6.161105 2.512213 2.512547 0.000000 4.365814 5.799949 3.526095 4.519076 5.095396 5.338854 2.141746 6.278534 6.476095 6.887124 5.453609 1.095450 6.490526 3.749280 4.919224 5.354342 2.481902 6.926887 7.241709 7.884965 0.000000 3.804927 4.513191 2.784580 3.933239 4.966902 4.433357 2.145397 6.155188 5.732621 6.481936 4.529716 1.097076 5.793751 2.452505 5.087574 4.116080 3.117893 7.019596 6.350549 7.521678 1.867031 0.000000 2.787109 3.072987 4.170012 4.515615 4.606887 5.360490 5.168782 5.509669 6.160079 6.228993 2.149982 6.238907 1.105223 4.551591 4.345319 5.678753 5.265531 5.934218 6.976167 7.086117 7.074828 6.491391 0.000000 2.544564 3.261265 4.034723 4.913419 5.163010 5.946025 4.638594 6.345780 7.002938 7.179836 2.165043 5.482220 1.101861 4.369540 4.706893 6.133307 4.762865 6.812610 7.871339 8.150880 6.189807 5.747348 1.781223 0.000000 3.321759 2.641446 4.613520 5.331136 5.820461 6.002896 5.611195 6.843886 7.006003 7.385113 2.150154 6.385648 1.099841 4.608555 5.666718 5.997179 5.977925 7.433239 7.694119 8.302305 7.258945 6.382701 1.793891 1.809121 0.000000 1.0216338 0.5523649 0.4530701 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 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= 4945 LenP2D= 16942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.04D-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 -575.757501190323 -575.749436910078 0.008064280245 -575.910550465745 -0.161113555666 -575.568277181050 0.342273284694 -576.003587277351 -0.435310096301 -576.031014728999 -0.027427451648 -576.031828579756 -0.000813850757 -576.031852497965 -0.000023918209 -576.031858286847 -0.000005788882 -576.031869960294 -0.000011673447 -576.031869902321 0.000000057974 -576.031870112739 -0.000000210418 -576.031870165683 -0.000000052945 -576.031870182120 -0.000000016436 -576.031870182567 -0.000000000447 -576.031870182626 -0.000000000059 -576.031870182619 0.000000000007 -576.031870183 17 5.740241300819e+02 -2.876449229264e+03 9.598160751278e+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. 1.96279543e-01 4.07242235e-01 4.76211260e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.017285676 0.006523895 0.020719959 -0.024727758 -0.001692052 -0.033669280 -0.004009283 0.027745410 -0.012793672 -0.001774173 0.002314378 -0.000192781 -0.002546925 -0.002731606 0.012687538 -0.002557408 0.005431937 -0.005923318 0.001050627 -0.012829681 0.005826701 -0.002265111 -0.004846096 0.007202274 -0.006499416 0.004239560 -0.006968076 -0.012721134 -0.004909677 0.001326319 0.029048590 -0.024915762 0.017047609 0.002377841 0.007787864 -0.004849550 0.001473045 -0.008185498 -0.002426435 -0.001356070 0.003504183 -0.006378591 0.006885706 -0.000772566 0.001906171 0.003638480 0.003465647 -0.004794289 -0.003495913 -0.004318436 0.007034917 -0.001551109 -0.004253287 0.004998080 -0.004461147 0.001615682 -0.004561104 -0.006406281 -0.002459061 0.000365017 0.001063813 0.007417342 0.001872452 0.002554544 0.002018369 -0.008197020 0.002897510 0.000860780 0.007828302 0.006528009 0.002747380 0.004256672 -0.000432115 -0.003758704 -0.002317897 0.033669280 0.009582197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -576.047946576896 -576.047962153049 -0.000015576153 -576.047962008909 0.000000144140 -576.047962206429 -0.000000197520 -576.047962221560 -0.000000015131 -576.047962223714 -0.000000002154 -576.047962223734 -0.000000000020 -576.047962223753 -0.000000000019 -576.047962224 8 5.731559797310e+02 -2.824819726519e+03 9.345871174195e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800286 -18.757780 -10.027915 -9.967136 -9.920357 -9.916645 -9.910936 -9.910654 -9.910124 -9.909985 -9.909557 -9.906219 -9.906199 -1.000367 -0.925360 -0.784067 -0.737191 -0.687319 -0.680406 -0.678370 -0.620370 -0.555553 -0.541575 -0.518252 -0.500082 -0.469471 -0.438428 -0.427699 -0.415778 -0.408893 -0.400415 -0.395747 -0.379129 -0.375047 -0.368468 -0.358781 -0.337757 -0.330487 -0.319080 -0.312028 -0.308323 -0.291303 -0.255172 -0.248736 -0.230097 -0.224970 -0.222480 -0.058447 -0.043659 -0.041923 -0.023952 0.066636 0.090142 0.093696 0.103075 0.111647 0.112695 0.123395 0.129304 0.135985 0.140712 0.157943 0.162141 0.164500 0.172704 0.177988 0.186693 0.197466 0.216320 0.221144 0.222852 0.245109 0.253530 0.258226 0.267320 0.273083 0.276372 0.284471 0.292785 0.311913 0.321094 0.325656 0.340923 0.347621 0.352696 0.359055 0.364694 0.373107 0.384947 0.392449 0.399998 0.406451 0.418138 0.430354 0.438443 0.465879 0.466562 0.479335 0.497075 0.503463 0.519673 0.535728 0.570276 0.583743 0.602589 0.612221 0.621563 0.643225 0.655095 0.666008 0.691022 0.726904 0.743118 0.782195 0.815309 0.849899 0.873460 0.879002 0.904326 0.911598 0.924705 0.927960 0.973844 1.010104 1.031408 1.051888 1.066442 1.089981 1.104883 1.117761 1.120292 1.162317 1.170683 1.233108 1.247919 1.314205 1.335481 1.364603 1.487285 1.646886 1.721367 22.291504 22.370793 22.434430 22.531398 22.552697 22.608742 22.617739 22.651434 22.674219 22.689501 22.773838 41.509180 41.526119 29.115801 29.117235 15.958348 15.957980 15.954907 15.955740 15.956054 15.955714 15.954926 15.955821 15.955153 15.956570 15.954968 2.481825 2.798334 1.510668 1.573110 1.572967 1.573346 1.603533 1.647872 1.414576 1.544298 1.596520 1.482644 1.015224 1.515450 1.313721 1.588345 1.210966 1.651625 1.289468 1.380939 1.328300 1.276498 1.335325 1.321617 1.371336 1.143949 1.615565 1.507758 1.816831 2.288007 1.268616 1.189533 1.874243 1.725764 1.520512 2.054653 1.496308 1.559441 2.027400 1.219977 1.509349 1.367016 1.249908 1.428349 1.160492 1.139759 1.116081 1.175161 1.189221 1.284894 1.663680 1.403884 1.374004 1.656192 1.575419 1.011044 1.127371 1.063759 1.307610 1.202562 1.323166 1.254475 1.318219 1.294426 1.417775 1.368356 1.520861 1.508340 1.653377 1.569948 1.583501 1.936959 1.861562 1.755779 2.167531 1.452240 1.699758 1.763857 1.844586 1.855373 1.828633 2.069709 2.340790 2.005134 2.284148 1.968482 2.139506 2.373983 2.303745 1.893104 2.314608 2.138656 2.386439 3.212425 2.595094 1.894778 2.305599 2.442515 2.598354 2.528585 2.513895 2.754985 2.852853 2.809484 2.966195 2.832052 2.806727 2.836254 2.912827 2.979419 2.874715 3.008453 2.805972 2.721826 2.669629 2.742839 2.855491 2.660494 2.683279 2.550397 2.768577 2.786190 2.846675 2.770883 2.895024 2.964315 5.158574 5.064011 57.408995 57.405798 57.395823 57.409289 57.405606 57.386700 57.403556 57.381998 57.396647 57.401085 57.382541 105.849137 105.844730 5.731559797310D+02 PT2867.500S Wed Aug 9 15:31:44 2017 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 C C C C C C C C C C C H H H H H H H H H H H H -0.239718 -0.207177 -0.244986 0.489634 -0.368349 -0.424603 -0.075593 -0.233915 -0.222593 -0.246455 0.276826 -0.584196 -0.768919 0.232601 0.254067 0.233942 0.251439 0.229445 0.229781 0.232422 0.226590 0.226733 0.242721 0.246181 0.244121 0.00000 -9.91664 -9.91094 -9.91065 -9.91012 -9.90999 -9.90956 -9.90622 -9.90620 -1.00037 -0.92536 -0.78407 -0.73719 -0.68732 -0.68041 -0.67837 -0.62037 -0.55555 -0.54157 -0.51825 -0.50008 -0.46947 -0.43843 -0.42770 -0.41578 -0.40889 -0.40041 -0.39575 -0.37913 -0.37505 -0.36847 -0.35878 -0.33776 -0.33049 -0.31908 -0.31203 -0.30832 -0.29130 -0.25517 -0.24874 -0.23010 -0.22497 -0.22248 -0.05845 -0.04366 -0.04192 -0.02395 0.06664 0.09014 0.09370 0.10307 0.11165 0.11269 0.12340 0.12930 0.13598 0.14071 0.15794 0.16214 0.16450 0.17270 0.17799 0.18669 0.19747 0.21632 0.22114 0.22285 0.24511 0.25353 0.25823 0.26732 0.27308 0.27637 0.28447 0.29278 0.31191 0.32109 0.32566 0.34092 0.34762 0.35270 0.35906 0.36469 0.37311 0.38495 0.39245 0.40000 0.40645 0.41814 0.43035 0.43844 0.46588 0.46656 0.47934 0.49707 0.50346 0.51967 0.53573 0.57028 0.58374 0.60259 0.61222 0.62156 0.64323 0.65509 0.66601 0.69102 0.72690 0.74312 0.78220 0.81531 0.84990 0.87346 0.87900 0.90433 0.91160 0.92470 0.92796 0.97384 1.01010 1.03141 1.05189 1.06644 1.08998 1.10488 1.11776 1.12029 1.16232 1.17068 1.23311 1.24792 1.31421 1.33548 1.36460 1.48729 1.64689 1.72137 22.29150 22.37079 22.43443 22.53140 22.55270 22.60874 22.61774 22.65143 22.67422 22.68950 22.77384 41.50918 41.52612 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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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 C 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 1.13247 0.85922 0.95468 0.90638 1.16138 1.06154 1.17514 0.38884 0.26134 0.37067 1.13254 0.85916 0.97625 0.85693 1.10469 1.21547 1.05569 0.39038 0.42895 0.23174 1.17443 0.81390 0.74157 0.70040 0.82542 0.78073 0.95370 0.06927 0.06197 0.15169 1.17440 0.81398 0.75840 0.37942 0.88316 0.78748 0.91594 -0.14459 0.17333 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23 24 25 O O C C C C C C C C C C C H H H H H H H H H H H H -0.271649 -0.251792 -0.273074 0.507549 -0.372145 -0.415630 -0.036757 -0.228140 -0.219223 -0.238776 0.304106 -0.574212 -0.752546 0.238696 0.243116 0.238391 0.235642 0.225388 0.227765 0.229770 0.219419 0.221825 0.249411 0.248130 0.244734 0.00000 -1.70716649e-01 1.21541319e-01 7.20285011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4339 0.3089 1.8308 1.9067 -69.7858 -72.7484 -76.1662 1.2034 3.5284 -4.8384 3.1143 0.1518 -3.2661 1.2034 3.5284 -4.8384 -30.4681 -6.0301 17.7711 23.0710 -25.3735 2.6169 -23.1773 9.0519 5.9101 -1.5417 -1928.5801 -962.4441 -493.6701 24.9647 84.7701 47.8774 -39.1710 100.5072 -72.4019 -497.1572 -424.5664 -256.2073 -36.2421 29.3056 39.1316 0 -576.0479622 7.914E-9 1.056E-5 2.3154074,0.1128284,-2.4282357,0.8946712,2.6233009,-3.5972582 C01 [X(C11H12O2)] -0.1707166 0.1215413 0.720285 @ 0.000006732 -0.000003622 -0.000002730 0.000007001 -0.000013864 -0.000017478 -0.000004554 0.000014081 -0.000009852 -0.000003291 -0.000005625 0.000017152 0.000004495 0.000000778 -0.000009912 -0.000011182 -0.000001775 -0.000008808 0.000009548 -0.000003850 0.000001682 -0.000007949 -0.000001369 -0.000010468 0.000009168 0.000001215 -0.000004068 0.000007159 -0.000003408 0.000003599 -0.000003879 0.000022292 0.000047471 0.000007776 -0.000011085 0.000004439 -0.000038717 0.000007915 0.000020988 -0.000000836 -0.000004472 0.000003582 -0.000002242 0.000000576 -0.000002756 0.000001743 -0.000003429 0.000002852 -0.000006483 0.000002550 -0.000001127 0.000000082 -0.000000567 -0.000004234 0.000002309 -0.000002984 -0.000001064 0.000002556 -0.000001966 -0.000004239 -0.000011262 0.000001170 -0.000001940 -0.000006270 0.000001954 0.000002907 0.000009857 -0.000001730 -0.000017459 0.000015304 0.000005651 -0.000011322 0.000012938 0.000001564 0.000002787 164.11649999999997 AuxInfo=1/0/N:12,13,7,10,8,9,5,6,11,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25OO1CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s5;s6;s8s9;s1s2;s7;s11;s3;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000111277 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:12,13,7,10,8,9,5,6,11,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25OO1CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s5;s6;s8s9;s1s2;s7;s11;s3;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7695.inp" -scrdir="/scratch/" chk=000111277-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 000111277 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 12 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 12.0000000 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| 0.000099 0.000036 0.135013 0.034491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.253408e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.0287036537 154 360 154 47 47 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 0 164.11649999999997 AuxInfo=1/0/N:12,13,7,10,8,9,5,6,11,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25OO1CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s5;s6;s8s9;s1s2;s7;s11;s3;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339411 0.000000 1.519511 2.785476 0.000000 2.472317 3.457290 1.522688 0.000000 3.015357 4.463966 2.557531 1.419125 0.000000 3.600293 3.767864 2.545142 1.415451 2.445588 0.000000 2.411749 4.098176 1.510403 2.538937 3.147346 3.615466 0.000000 4.341030 5.482101 3.853882 2.455217 1.411261 2.823564 4.460054 0.000000 4.769901 4.937292 3.847788 2.455274 2.825384 1.413233 4.802007 2.446545 0.000000 5.072480 5.687406 4.361498 2.838976 2.449944 2.448979 5.147826 1.415400 1.413554 0.000000 1.402435 1.251477 2.482271 3.271516 3.975923 4.019218 3.632271 5.126151 5.165139 5.637584 0.000000 3.480209 4.750441 2.524957 3.623924 4.397659 4.406173 1.354873 5.628599 5.634406 6.157433 4.491934 0.000000 2.392093 2.469974 3.805846 4.497676 4.860191 5.345611 4.741998 5.938900 6.348219 6.610261 1.513883 5.645485 0.000000 2.130582 2.355841 1.104446 2.167279 3.462130 2.621423 2.167006 4.621230 4.032218 4.851141 2.539281 2.655843 4.019052 0.000000 2.837477 4.733753 2.764261 2.181235 1.096032 3.438985 3.026703 2.176359 3.921274 3.442292 3.975103 4.350002 4.616959 3.825240 0.000000 3.863221 3.498615 2.742192 2.176146 3.438585 1.096252 3.842145 3.919695 2.179028 3.441981 4.052821 4.361523 5.489408 2.353335 4.344036 0.000000 2.746292 4.811092 2.225326 2.863152 2.946056 4.116028 1.098461 4.222192 5.107721 5.153583 4.122586 2.131844 4.997400 3.127685 2.507791 4.576312 0.000000 5.039421 6.360834 4.731859 3.446963 2.175972 3.919432 5.180925 1.095886 3.439849 2.179967 5.870103 6.384037 6.488615 5.591413 2.504601 5.015524 4.740784 0.000000 5.684487 5.508539 4.721183 3.445711 3.921025 2.177210 5.696757 3.440719 1.095657 2.179380 5.927923 6.391752 7.141483 4.710392 5.016878 2.507099 6.094297 4.346882 0.000000 6.132882 6.672916 5.457276 3.934769 3.442789 3.442576 6.209131 2.181980 2.180541 1.095793 6.650401 7.196734 7.553856 5.925888 4.347104 4.347965 6.161104 2.512212 2.512547 0.000000 4.365814 5.799949 3.526095 4.519076 5.095395 5.338853 2.141747 6.278534 6.476095 6.887123 5.453609 1.095450 6.490526 3.749279 4.919224 5.354342 2.481902 6.926886 7.241710 7.884964 0.000000 3.804927 4.513190 2.784581 3.933239 4.966902 4.433357 2.145397 6.155189 5.732621 6.481936 4.529716 1.097076 5.793751 2.452505 5.087574 4.116080 3.117893 7.019597 6.350550 7.521678 1.867031 0.000000 2.787108 3.072987 4.170012 4.515615 4.606887 5.360490 5.168782 5.509669 6.160079 6.228993 2.149982 6.238906 1.105223 4.551591 4.345318 5.678753 5.265530 5.934218 6.976167 7.086117 7.074828 6.491391 0.000000 2.544563 3.261264 4.034723 4.913419 5.163009 5.946024 4.638593 6.345780 7.002938 7.179836 2.165043 5.482220 1.101861 4.369540 4.706893 6.133307 4.762864 6.812610 7.871339 8.150879 6.189807 5.747348 1.781222 0.000000 3.321759 2.641446 4.613520 5.331136 5.820461 6.002895 5.611195 6.843886 7.006003 7.385113 2.150154 6.385648 1.099842 4.608556 5.666718 5.997180 5.977925 7.433240 7.694120 8.302305 7.258946 6.382701 1.793891 1.809121 0.000000 C11H12O2 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 0 164.11649999999997 AuxInfo=1/0/N:12,13,7,10,8,9,5,6,11,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25OO1CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s5;s6;s8s9;s1s2;s7;s11;s3;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0216340 0.5523649 0.4530701 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= 4945 LenP2D= 16942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.04D-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 -575.790712075640 -575.755915142311 0.034796933328 -575.908985117990 -0.153069975679 -575.624833620842 0.284151497148 -576.028627180804 -0.403793559961 -576.046896231390 -0.018269050587 -576.047847784790 -0.000951553400 -576.047906286127 -0.000058501336 -576.047916596741 -0.000010310614 -576.047918357429 -0.000001760688 -576.047944798221 -0.000026440792 -576.047944859825 -0.000000061604 -576.047945012997 -0.000000153173 -576.047945083632 -0.000000070635 -576.047945098236 -0.000000014604 -576.047945098950 -0.000000000714 -576.047945098975 -0.000000000026 -576.047945098985 -0.000000000010 -576.047945099 18 5.731560569616e+02 -2.824820025219e+03 9.345873195046e+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= 6.45D-15 1.28D-09 XBig12= 2.25D+02 7.55D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 8.36D+01 2.07D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 3.61D-01 6.21D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 9.53D-05 9.92D-04. 49 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 1.00D-08 1.02D-05. 3 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 5.75D-13 7.05D-08. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 3.17D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.824 -17.068 112.272 -1.865 3.591 117.288 219.525 -43.952 176.795 -6.695 5.200 258.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1022.100S Wed Aug 9 15:36:36 2017 -18.80030 -18.75779 -10.02792 -9.96713 -9.92036 -9.91663 -9.91093 -9.91065 -9.91012 -9.90998 -9.90955 -9.90620 -9.90620 -1.00037 -0.92536 -0.78406 -0.73719 -0.68731 -0.68041 -0.67837 -0.62037 -0.55555 -0.54157 -0.51825 -0.50008 -0.46946 -0.43843 -0.42770 -0.41578 -0.40890 -0.40041 -0.39574 -0.37913 -0.37504 -0.36847 -0.35878 -0.33776 -0.33049 -0.31908 -0.31203 -0.30832 -0.29130 -0.25518 -0.24872 -0.23009 -0.22496 -0.22248 -0.05845 -0.04365 -0.04191 -0.02395 0.06663 0.09015 0.09371 0.10308 0.11165 0.11270 0.12340 0.12931 0.13598 0.14072 0.15795 0.16214 0.16449 0.17272 0.17798 0.18669 0.19748 0.21635 0.22122 0.22286 0.24513 0.25354 0.25823 0.26733 0.27306 0.27638 0.28450 0.29287 0.31194 0.32112 0.32567 0.34093 0.34758 0.35271 0.35909 0.36468 0.37312 0.38496 0.39248 0.39995 0.40642 0.41816 0.43032 0.43843 0.46583 0.46653 0.47930 0.49701 0.50352 0.51969 0.53577 0.57025 0.58374 0.60257 0.61219 0.62156 0.64326 0.65512 0.66599 0.69101 0.72693 0.74310 0.78224 0.81531 0.84990 0.87348 0.87901 0.90432 0.91161 0.92471 0.92798 0.97387 1.01012 1.03137 1.05188 1.06646 1.08997 1.10490 1.11779 1.12031 1.16233 1.17068 1.23311 1.24792 1.31419 1.33551 1.36458 1.48727 1.64690 1.72139 22.29151 22.37079 22.43444 22.53140 22.55270 22.60874 22.61774 22.65144 22.67423 22.68951 22.77384 41.50917 41.52611 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 C C C C C C C C C C C H H H H H H H H H H H H -0.271659 -0.251770 -0.272873 0.507358 -0.371895 -0.415505 -0.036865 -0.228164 -0.219212 -0.238788 0.304072 -0.574356 -0.752610 0.238721 0.242995 0.238319 0.235736 0.225363 0.227760 0.229777 0.219408 0.221870 0.249426 0.248144 0.244750 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 C C C C C C C C C C C -0.271659 -0.251770 -0.034152 0.507358 -0.128900 -0.177187 0.198871 -0.002801 0.008548 -0.009011 0.304072 -0.133078 -0.010290 0.00000 2.56505241e-01 2.12108938e-01 -6.72164454e-01 1.35824389e+02 -1.70677391e+01 1.12272209e+02 -1.86515011e+00 3.59108051e+00 1.17288432e+02 -33.5508 -10.5052 -6.9097 0.0003 0.0006 0.0009 3.2695 20.7148 35.0292 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 -32.5641 20.2521 34.7251 61.1911 69.1381 125.8742 151.0234 219.9119 251.4852 301.0023 342.1823 393.8055 400.3871 448.4331 522.2655 560.5272 588.8437 614.2436 626.2682 673.0647 700.7210 767.2033 827.5730 844.8702 850.7197 891.4796 918.6375 951.3724 959.4967 972.9742 990.6760 991.8328 995.1055 997.5981 1026.7310 1041.8206 1077.8497 1155.6036 1173.5107 1187.1176 1197.3161 1213.3668 1266.6941 1286.9057 1290.2273 1343.1049 1379.8317 1388.2838 1430.4992 1446.4669 1452.1324 1454.8064 1482.6877 1595.4545 1612.5759 1646.2771 1658.7750 3005.9099 3048.6031 3092.2305 3098.1812 3117.5637 3123.6735 3129.0510 3140.0445 3140.9820 3150.1271 3165.4433 3201.9678 1.0346 3.7943 7.6590 3.3332 3.4421 3.6946 3.1424 4.9405 2.7049 4.0281 4.0553 3.0514 2.7994 3.2907 3.1213 3.2582 3.7141 5.8481 4.8943 2.5320 1.6606 2.0200 3.3086 2.2442 1.7150 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