Gaussian 09 GINC-KIMIK2080 CBGUSER 000299833 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08319999999998 0 1 AuxInfo=1/0/N:12,7,6,9,8,5,11,10,4,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:24OO1OO1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s1s2s8;s3s4s9;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2409.inp" -scrdir="/scratch/" chk=000299833.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 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 15.9949146 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 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 5 10 10 11 12 11 6 7 13 8 14 15 9 16 17 10 18 19 11 20 21 22 23 24 1.4669 1.3915 1.1992 1.3796 1.4523 1.2078 1.5457 1.5286 1.1101 1.5305 1.105 1.1047 1.5293 1.1131 1.1087 1.5121 1.1073 1.108 1.5014 1.1108 1.1197 1.095 1.095 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 11 1 1 1 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 1 1 2 3 3 4 3 3 3 22 22 23 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 12 6 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 2 8 8 4 9 9 22 23 24 23 24 24 111.4904 116.8801 106.4199 107.3024 103.4516 113.5911 112.7986 112.4015 105.6325 110.7364 111.9758 111.3027 111.51 105.7941 110.9545 110.3464 110.1076 109.2585 110.4994 105.5365 105.7429 112.6043 112.432 110.3957 110.1203 105.6143 110.9852 111.7485 109.7347 110.3319 109.1984 104.6325 118.8626 110.1377 130.9966 121.8002 108.2138 129.9859 110.2384 102.6934 108.8347 112.0634 110.7572 111.9333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 10 5 5 12 12 11 11 11 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 18 18 19 19 7 7 20 20 21 21 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 10 10 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 13 2 8 4 9 22 23 24 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 2 1 2 1 2 3 4 3 4 3 4 -6.3849 115.5394 -125.4531 -178.188 2.384 2.2422 -177.8798 -49.2806 -168.8464 72.3783 7.6794 -112.9389 129.2464 -110.1623 129.2194 11.4048 120.4435 -0.1748 -117.9895 57.1418 -64.1035 179.7939 174.4715 53.2263 -62.8764 -55.9337 -177.1789 66.7185 -6.2833 -126.9192 113.9173 113.9646 -6.6713 -125.8348 -128.1509 111.2132 -7.9503 -173.6609 62.7196 -52.8786 -51.778 -175.3975 69.0042 63.9142 -59.7054 -175.3036 2.669 -176.6674 124.733 -54.6033 -119.0329 61.6308 -165.6375 14.2272 -41.2107 138.654 73.2641 -106.8712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4254 LenP2D= 14638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.16D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00359 0.00393 0.00693 0.00847 0.00933 0.01965 0.02351 0.03368 0.03566 0.03780 0.03951 0.04455 0.04581 0.04820 0.05069 0.05303 0.05470 0.06102 0.06859 0.07814 0.08241 0.08318 0.08610 0.09410 0.10134 0.10624 0.10950 0.12205 0.13113 0.14510 0.15822 0.16025 0.16056 0.19356 0.20772 0.21958 0.22122 0.23963 0.24911 0.25009 0.26695 0.27178 0.28919 0.29347 0.30120 0.30370 0.31522 0.31739 0.32266 0.32445 0.32575 0.32668 0.32744 0.32829 0.32953 0.33153 0.33388 0.34269 0.34285 0.34657 0.36188 0.42433 0.48246 0.84103 1.03963 RFO step: Lambda=-4.60163072D-08. 1 2 3 0.00106526 0.00000109 0.00000000 0.00000115 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.84660 2.67725 2.34298 2.64006 2.80400 2.36773 2.93784 2.90213 2.08574 2.91944 2.08577 2.08321 2.91020 2.08996 2.09266 2.89975 2.08044 2.08954 2.86972 2.09008 2.09204 2.08437 2.07641 2.08431 1.92150 2.01960 1.82264 1.90565 1.83064 1.99211 1.96661 1.93454 1.80904 1.92175 1.94655 1.92201 1.97403 1.88984 1.96136 1.92329 1.89072 1.90916 1.91848 1.85794 1.82515 1.99461 1.96376 1.91559 1.88776 1.87432 1.95634 1.95174 1.91498 1.89756 1.89112 1.84804 2.12649 1.90333 2.25336 2.14558 1.92844 2.20910 1.92509 1.82833 1.92397 1.94087 1.90465 1.94019 -0.34563 1.79164 -2.41748 -3.08597 0.05352 0.02518 -3.10445 -1.05961 3.13355 1.04490 0.48937 -1.56611 2.61864 -1.59027 2.63744 0.53900 2.46630 0.41082 -1.68762 0.98699 -1.14706 3.10999 3.01904 0.88499 -1.14114 -1.02117 3.12797 1.10183 -0.45761 -2.55250 1.58712 1.59769 -0.49720 -2.64077 -2.56845 1.61984 -0.52372 -3.04885 1.09819 -0.94697 -0.90682 -3.04296 1.19506 1.12724 -1.00890 -3.05406 0.26262 -2.88128 2.40963 -0.73427 -1.83372 1.30557 -2.95268 0.20141 -0.78603 2.36806 1.21483 -1.91427 -0.00006 0.00003 -0.00006 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00005 -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 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 0.00015 -0.00007 0.00011 -0.00011 -0.00009 -0.00006 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00005 0.00005 0.00002 -0.00002 0.00002 0.00000 -0.00006 0.00001 0.00006 -0.00003 0.00004 -0.00003 0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00004 0.00003 -0.00009 0.00009 0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00009 0.00012 -0.00001 -0.00008 0.00009 0.00004 0.00005 0.00007 -0.00008 -0.00004 -0.00003 -0.00021 -0.00025 -0.00022 0.00005 -0.00008 0.00003 0.00007 -0.00048 -0.00044 -0.00046 0.00041 0.00047 0.00045 0.00040 0.00046 0.00044 0.00041 0.00047 0.00046 -0.00010 -0.00007 -0.00005 -0.00015 -0.00012 -0.00010 -0.00015 -0.00012 -0.00010 -0.00046 -0.00055 -0.00048 -0.00049 -0.00058 -0.00051 -0.00051 -0.00061 -0.00053 0.00028 0.00028 0.00029 0.00025 0.00025 0.00026 0.00022 0.00022 0.00023 0.00033 0.00020 0.00039 0.00025 0.00044 0.00030 -0.00026 -0.00023 -0.00025 -0.00022 -0.00029 -0.00025 -0.00013 0.00006 0.00000 -0.00003 0.00008 0.00008 0.00014 0.00002 0.00004 -0.00004 -0.00008 0.00003 0.00005 0.00001 -0.00004 0.00000 0.00002 -0.00003 -0.00010 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00010 -0.00001 0.00000 0.00010 -0.00004 0.00001 -0.00003 0.00001 0.00005 -0.00016 0.00006 0.00006 -0.00002 -0.00002 0.00003 -0.00004 0.00003 -0.00002 0.00003 0.00001 0.00012 -0.00005 -0.00013 0.00007 -0.00003 -0.00001 -0.00004 0.00005 -0.00001 0.00008 -0.00006 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00007 -0.00015 -0.00003 0.00011 -0.00001 0.00014 0.00003 -0.00002 -0.00001 0.00004 0.00005 -0.00017 -0.00012 -0.00129 -0.00130 -0.00137 -0.00008 -0.00018 -0.00008 -0.00005 -0.00014 -0.00005 0.00003 -0.00006 0.00003 -0.00001 -0.00005 -0.00007 -0.00005 -0.00008 -0.00011 -0.00010 -0.00014 -0.00017 0.00011 0.00020 0.00018 0.00020 0.00029 0.00027 0.00026 0.00035 0.00033 0.00001 0.00006 0.00013 0.00004 0.00010 0.00017 0.00008 0.00013 0.00020 -0.00008 -0.00008 -0.00001 0.00000 -0.00007 -0.00007 -0.00088 -0.00083 -0.00095 -0.00090 -0.00099 -0.00094 -0.00021 0.00021 -0.00008 0.00008 -0.00003 -0.00002 0.00008 0.00005 0.00004 -0.00004 -0.00007 0.00003 0.00006 0.00002 -0.00004 -0.00004 0.00001 -0.00002 -0.00011 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00002 0.00016 -0.00006 0.00004 0.00012 -0.00007 0.00002 -0.00004 -0.00005 0.00006 -0.00010 0.00003 0.00010 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00015 -0.00014 -0.00004 0.00012 -0.00005 0.00001 -0.00003 0.00006 -0.00003 0.00007 -0.00008 -0.00005 -0.00009 0.00014 -0.00004 -0.00008 0.00012 -0.00004 -0.00010 0.00004 0.00003 -0.00004 0.00011 -0.00018 -0.00027 -0.00023 0.00009 -0.00003 -0.00013 -0.00005 -0.00178 -0.00174 -0.00183 0.00033 0.00029 0.00037 0.00035 0.00032 0.00040 0.00045 0.00041 0.00049 -0.00011 -0.00012 -0.00013 -0.00019 -0.00020 -0.00021 -0.00025 -0.00026 -0.00027 -0.00035 -0.00036 -0.00030 -0.00029 -0.00030 -0.00024 -0.00025 -0.00026 -0.00020 0.00028 0.00034 0.00042 0.00029 0.00035 0.00042 0.00030 0.00035 0.00043 0.00025 0.00011 0.00039 0.00025 0.00037 0.00023 -0.00115 -0.00106 -0.00120 -0.00112 -0.00128 -0.00119 2.84640 2.67746 2.34290 2.64014 2.80397 2.36772 2.93793 2.90218 2.08578 2.91940 2.08570 2.08324 2.91026 2.08998 2.09262 2.89971 2.08045 2.08952 2.86961 2.09008 2.09203 2.08434 2.07638 2.08428 1.92152 2.01976 1.82259 1.90569 1.83076 1.99205 1.96664 1.93450 1.80899 1.92181 1.94645 1.92204 1.97414 1.88979 1.96134 1.92329 1.89072 1.90917 1.91847 1.85794 1.82512 1.99476 1.96362 1.91555 1.88788 1.87427 1.95635 1.95171 1.91504 1.89753 1.89119 1.84796 2.12644 1.90324 2.25350 2.14554 1.92835 2.20922 1.92506 1.82823 1.92401 1.94091 1.90461 1.94030 -0.34580 1.79137 -2.41771 -3.08588 0.05349 0.02505 -3.10450 -1.06138 3.13181 1.04307 0.48970 -1.56581 2.61901 -1.58992 2.63775 0.53939 2.46674 0.41123 -1.68713 0.98688 -1.14718 3.10987 3.01885 0.88479 -1.14135 -1.02142 3.12771 1.10156 -0.45796 -2.55286 1.58682 1.59740 -0.49750 -2.64101 -2.56870 1.61958 -0.52392 -3.04857 1.09853 -0.94655 -0.90653 -3.04262 1.19549 1.12753 -1.00855 -3.05363 0.26287 -2.88117 2.41002 -0.73402 -1.83335 1.30580 -2.95383 0.20035 -0.78723 2.36695 1.21355 -1.91546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.005690 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.556642e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 5 10 10 11 12 11 6 7 13 8 14 15 9 16 17 10 18 19 11 20 21 22 23 24 1.5064 1.4167 1.2399 1.3971 1.4838 1.253 1.5546 1.5357 1.1037 1.5449 1.1037 1.1024 1.54 1.106 1.1074 1.5345 1.1009 1.1057 1.5186 1.106 1.1071 1.103 1.0988 1.103 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 11 1 1 1 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 1 1 2 3 3 4 3 3 3 22 22 23 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 10 10 5 5 12 12 11 11 11 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 18 18 19 19 7 7 20 20 21 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 5 5 5 10 10 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 6 7 13 2 8 4 9 22 23 24 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 2 1 2 1 2 3 4 3 4 3 -19.8029 102.6531 -138.5116 -176.8128 3.0666 1.4429 -177.872 -60.7109 179.5391 59.8683 28.0389 -89.7313 150.0371 -91.1159 151.1139 30.8823 141.3084 23.5382 -96.6934 56.5506 -65.7216 178.1895 172.9785 50.7063 -65.3826 -58.5085 179.2193 63.1304 -26.2189 -146.2475 90.9352 91.541 -28.4875 -151.3048 -147.1612 92.8102 -30.007 -174.6863 62.9217 -54.2574 -51.957 -174.3489 68.472 64.5861 -57.8059 -174.985 15.0468 -165.0852 138.0615 -42.0705 -105.0643 74.8037 -169.1761 11.5399 -45.036 135.68 69.6045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:12,7,6,9,8,5,11,10,4,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:24OO1OO1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s1s2s8;s3s4s9;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232793 0.000000 5.051901 6.824371 0.000000 4.805538 6.384670 2.262390 0.000000 1.466938 3.481465 4.850508 4.378792 0.000000 2.413064 3.607932 6.207735 5.320598 1.545671 0.000000 2.412941 4.367054 3.678817 2.883640 1.528584 2.572313 0.000000 2.381521 2.470524 6.924126 6.002535 2.450820 1.530517 3.487424 0.000000 2.853052 4.847100 2.335026 2.458364 2.519420 3.915554 1.529331 4.656444 0.000000 1.391538 1.199166 6.255577 5.693930 2.363033 2.425853 3.368559 1.512100 4.088989 0.000000 4.187735 5.958279 1.379626 1.207826 3.848595 5.060830 2.497513 5.780589 1.501376 5.280944 0.000000 6.397003 8.042318 1.452263 2.686570 6.191543 7.464326 4.896405 8.159528 3.698867 7.524492 2.413333 0.000000 2.035140 4.106183 4.978413 4.926786 1.110076 2.225106 2.205029 3.232926 2.773755 3.075508 4.204780 6.384554 0.000000 3.116316 4.267605 6.907972 6.183187 2.195371 1.105018 3.369977 2.189153 4.625370 3.143443 5.846008 8.206329 2.367093 0.000000 3.238479 4.389770 6.259821 5.028691 2.210716 1.104658 2.609097 2.191481 4.119692 3.244247 5.004315 7.389497 2.964601 1.762333 0.000000 2.702837 4.193572 4.006963 2.665132 2.181438 2.783472 1.113079 3.354060 2.168113 3.297595 2.677968 5.040171 3.122703 3.780171 2.591757 0.000000 3.386095 5.343293 3.945790 2.983950 2.175096 2.852738 1.108702 4.069707 2.180743 4.264846 2.791352 5.040526 2.595084 3.446450 2.576192 1.768972 0.000000 3.159026 2.831157 7.930082 7.090621 3.273798 2.207092 4.485806 1.107259 5.629426 2.163204 6.826916 9.203446 3.818617 2.360587 2.904544 4.442675 4.994537 0.000000 3.120358 2.861603 7.216394 5.990706 3.180699 2.205556 3.837176 1.108039 5.074250 2.160298 5.980411 8.331561 4.118545 2.981357 2.362658 3.382234 4.371236 1.764718 0.000000 3.285129 5.423718 2.474714 3.237698 2.817821 4.286131 2.198083 5.191512 1.110780 4.638870 2.155660 3.896594 2.615668 4.768290 4.594087 3.107551 2.546960 6.052741 5.774623 0.000000 2.426426 4.170305 2.707594 3.089067 2.712013 4.144775 2.179198 4.544853 1.119668 3.641249 2.147877 4.048018 3.012391 4.906515 4.544156 2.568031 3.104977 5.485085 4.989219 1.765178 0.000000 6.814778 8.530692 2.099604 2.533702 6.402250 7.545176 4.992182 8.354792 4.038876 7.905309 2.635615 1.095010 6.631368 8.267183 7.319247 5.091862 4.915605 9.412468 8.460417 4.257878 4.614039 0.000000 7.008533 8.702725 2.001718 3.720030 6.833536 8.191582 5.649507 8.922652 4.326810 8.213774 3.255993 1.094975 6.876033 8.858994 8.197041 5.931073 5.783367 9.930040 9.185566 4.279875 4.612649 1.816257 0.000000 6.537596 7.935325 2.081477 2.845982 6.520377 7.750402 5.232699 8.263756 4.081623 7.546381 2.777900 1.094257 6.848630 8.589061 7.676488 5.174339 5.526662 9.329196 8.337670 4.494634 4.212851 1.801601 1.814242 0.000000 2.2411954 0.3702979 0.3473532 -10.02611 -9.97221 -9.94576 -9.92787 -9.92253 -9.91359 -9.91182 -1.02963 -1.02595 -0.95666 -0.94724 -0.75302 -0.73641 -0.68925 -0.64806 -0.58811 -0.56798 -0.51214 -0.49915 -0.47302 -0.46209 -0.44218 -0.43775 -0.41327 -0.40839 -0.40334 -0.38763 -0.38305 -0.37192 -0.36565 -0.35254 -0.34974 -0.32743 -0.31220 -0.30806 -0.29936 -0.29843 -0.25781 -0.25218 -0.23413 -0.22814 -0.03801 -0.03448 0.04472 0.05547 0.07252 0.08384 0.09492 0.10028 0.10853 0.11345 0.12784 0.13857 0.14387 0.15663 0.16063 0.16617 0.17757 0.19317 0.20141 0.21215 0.21618 0.22199 0.22789 0.23586 0.24362 0.25212 0.26169 0.26883 0.27535 0.30415 0.30523 0.31058 0.32356 0.33713 0.34013 0.34115 0.35831 0.38999 0.40035 0.40770 0.41755 0.42967 0.43518 0.45954 0.46542 0.47791 0.50151 0.54969 0.55769 0.57784 0.61678 0.66279 0.68034 0.70687 0.75058 0.76355 0.78855 0.79980 0.82695 0.84369 0.85614 0.85850 0.87343 0.87851 0.90632 0.94127 0.96521 0.99357 1.01574 1.02534 1.04365 1.05800 1.07182 1.08834 1.11142 1.13046 1.16573 1.18907 1.25481 1.29112 1.39480 1.43522 1.62340 1.64079 1.71772 1.72412 22.36818 22.41881 22.49511 22.51234 22.54995 22.61621 22.65050 22.67101 41.49937 41.50598 41.53879 41.54660 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 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 -18.79995 -18.79955 -18.76327 -18.75652 -10.02658 -10.02611 -9.97221 -9.94576 -9.92787 -9.92253 -9.91359 -9.91182 -1.02963 -1.02595 -0.95666 -0.94724 -0.75302 -0.73641 -0.68925 -0.64806 -0.58811 -0.56798 -0.51214 -0.49915 -0.47302 -0.46209 -0.44218 -0.43775 -0.41327 -0.40839 -0.40334 -0.38763 -0.38305 -0.37192 -0.36565 -0.35254 -0.34974 -0.32743 -0.31220 -0.30806 -0.29936 -0.29843 -0.25781 -0.25218 -0.23413 -0.22814 -0.03801 -0.03448 0.04472 0.05547 0.07252 0.08384 0.09492 0.10028 0.10853 0.11345 0.12784 0.13857 0.14387 0.15663 0.16063 0.16617 0.17757 0.19317 0.20141 0.21215 0.21618 0.22199 0.22789 0.23586 0.24362 0.25212 0.26169 0.26883 0.27535 0.30415 0.30523 0.31058 0.32356 0.33713 0.34013 0.34115 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13240 0.85926 0.95408 0.88746 1.11913 1.10642 1.20105 0.29510 0.29701 0.38021 1.13245 0.85921 0.97738 0.82154 1.20217 1.13348 1.07533 0.38444 0.23323 0.35326 1.13235 0.85932 0.95028 0.87579 1.00066 1.22478 1.21485 0.15523 0.42582 0.41895 1.13245 0.85923 0.97394 0.83175 1.28452 1.06244 1.06720 0.42522 0.33678 0.23618 1.17445 0.81402 0.74715 0.55380 0.89995 0.70185 0.94441 0.01875 -0.00189 0.18025 1.17424 0.81424 0.72373 0.63161 0.86942 0.90280 0.91263 0.09690 0.15739 0.19328 1.17427 0.81422 0.72607 0.61838 0.86016 0.90063 0.91302 0.06695 0.18066 0.17418 1.17420 0.81428 0.72675 0.63317 0.92136 0.85245 0.93167 0.19022 0.08574 0.21865 1.17420 0.81418 0.72275 0.65204 0.86809 0.92268 0.91097 0.07999 0.17854 0.17220 1.17459 0.81398 0.80796 0.22448 0.78660 0.93120 0.75359 0.10848 0.09135 0.12254 1.17458 0.81392 0.80613 0.22510 0.87250 0.75606 0.84009 0.05237 0.13267 0.10478 1.17433 0.81432 0.75325 0.66247 0.73302 0.98454 0.93352 0.09183 0.19495 0.16680 0.51688 0.24234 0.51442 0.24359 0.51308 0.24491 0.50647 0.25389 0.51045 0.26539 0.50586 0.22846 0.50550 0.23280 0.50511 0.25035 0.49630 0.21858 0.51258 0.24729 0.51522 0.25165 0.51484 0.24800 0.8652 -3.8890 1.7067 4.3342 -62.9070 -76.1824 -71.9620 16.7073 0.0117 -2.5943 7.4434 -5.8319 -1.6116 16.7073 0.0117 -2.5943 54.2831 -11.9810 -0.4084 13.9316 -23.2411 5.9796 -16.7838 0.5945 0.2201 -13.1946 -2849.0421 -485.3447 -240.3371 130.8846 3.3712 -30.5081 17.2052 62.5112 8.0866 -676.2619 -605.2065 -119.8501 -0.7453 2.6634 -5.6791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:12,7,6,9,8,5,11,10,4,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:24OO1OO1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s1s2s8;s3s4s9;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323285 0.000000 5.190019 6.883089 0.000000 4.921245 6.369758 2.329143 0.000000 1.506357 3.575703 4.949951 4.398099 0.000000 2.419332 3.641405 6.310489 5.327519 1.554639 0.000000 2.479538 4.384075 3.756154 2.885309 1.535741 2.593881 0.000000 2.404394 2.508395 6.773983 5.678005 2.436642 1.544901 3.284578 0.000000 2.944075 4.903813 2.396506 2.478591 2.555569 3.956819 1.540014 4.506314 0.000000 1.416738 1.239853 6.246268 5.601895 2.396380 2.436049 3.310344 1.534480 4.062247 0.000000 4.310065 5.993083 1.397057 1.252950 3.904240 5.121744 2.537067 5.569086 1.518589 5.239547 0.000000 6.553620 8.084046 1.483815 2.737103 6.294480 7.559648 4.971043 7.957611 3.772149 7.500473 2.439746 0.000000 2.083671 4.293614 5.086510 4.925939 1.103727 2.226719 2.186968 3.342984 2.807325 3.196484 4.244577 6.500171 0.000000 2.919239 4.046755 7.103865 6.309263 2.194310 1.103743 3.485198 2.185920 4.725663 2.949894 6.001098 8.416501 2.396650 0.000000 3.349940 4.559410 6.414266 5.134511 2.211336 1.102386 2.691228 2.222281 4.203257 3.369070 5.139861 7.545638 2.831809 1.787955 0.000000 2.776270 4.144715 4.065070 2.669701 2.180455 2.782895 1.105958 3.017591 2.173824 3.175384 2.720404 5.089495 3.101566 3.840686 2.767517 0.000000 3.431981 5.357752 4.033982 2.972975 2.157430 2.867862 1.107388 3.872368 2.181758 4.212227 2.828193 5.124753 2.524323 3.659611 2.578840 1.772896 0.000000 3.247088 2.783560 7.867200 6.758926 3.376592 2.235539 4.356723 1.100923 5.583677 2.169948 6.669916 9.056034 4.134872 2.429982 2.835650 4.099412 4.870137 0.000000 3.018537 2.929425 6.641560 5.242126 2.971397 2.217573 3.314581 1.105734 4.560529 2.152896 5.359120 7.678182 4.014299 3.080244 2.458040 2.695083 3.865667 1.778303 0.000000 3.366435 5.536159 2.540593 3.237786 2.859052 4.340295 2.204877 5.132030 1.106024 4.666479 2.146543 3.982733 2.664224 4.908991 4.613902 3.106309 2.533999 6.157685 5.359363 0.000000 2.534096 4.249479 2.722146 3.108105 2.759510 4.187773 2.178940 4.428225 1.107061 3.631028 2.142525 4.090058 3.082307 4.926814 4.661278 2.564763 3.095121 5.466277 4.533153 1.766110 0.000000 7.030737 8.664889 2.133994 2.721114 6.546624 7.708181 5.133810 8.231933 4.142795 7.966249 2.737601 1.103002 6.735459 8.565443 7.541755 5.259212 5.053845 9.329603 7.909479 4.304346 4.697703 0.000000 7.177109 8.728610 2.059019 3.801688 7.007434 8.363288 5.793443 8.784067 4.453447 8.204645 3.317269 1.098787 7.096920 9.159238 8.422690 6.013431 5.978097 9.877377 8.580714 4.471264 4.654484 1.816769 0.000000 6.670666 7.925810 2.133162 2.726488 6.549820 7.729127 5.200541 7.925374 4.115130 7.451496 2.730517 1.102971 6.917953 8.662713 7.721450 5.090577 5.471649 9.006953 7.527400 4.571929 4.272121 1.797353 1.816319 0.000000 2.0788332 0.3695896 0.3489525 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4252 LenP2D= 14616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.905902434325 -611.831718359749 0.074184074576 -612.090533419344 -0.258815059595 -612.095589845924 -0.005056426580 -612.158625588800 -0.063035742876 -612.194748034353 -0.036122445553 -612.195018453891 -0.000270419538 -612.195143546235 -0.000125092344 -612.195153241108 -0.000009694872 -612.195287869577 -0.000134628469 -612.195286598662 0.000001270915 -612.195288235451 -0.000001636789 -612.195288224743 0.000000010708 -612.195288255856 -0.000000031114 -612.195288256907 -0.000000001050 -612.195288256923 -0.000000000016 -612.195288256952 -0.000000000029 -612.195288256950 0.000000000002 -612.195288257 18 6.100526048425e+02 -2.846138066786e+03 9.174386556897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.40378556e-01 -1.53003825e+00 6.71471053e-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 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007028717 0.004476360 0.005619471 -0.034261026 0.057123539 -0.025170119 -0.001803326 0.009308638 0.017004134 0.001978809 -0.036139882 -0.059042963 0.008119864 -0.007183376 0.005357494 -0.003527390 -0.015756617 0.005498607 0.000144920 -0.003544208 -0.001888569 -0.011334118 -0.009653506 -0.006994667 -0.009592130 0.004916200 0.003243304 0.016777765 -0.034077486 0.013723089 -0.004432364 0.029788112 0.051001955 0.005087311 0.002533185 0.003802067 0.003094148 -0.005694351 -0.003333187 0.000081450 0.001792066 -0.000004494 0.002657197 0.002033703 0.000588544 -0.001850244 0.000382856 0.004107382 -0.000940822 0.000750876 0.001856126 0.002255317 0.003393864 -0.000637990 0.000957562 0.003555531 0.001727636 0.001862597 -0.000977074 -0.004123013 0.003105652 -0.007172204 -0.001129439 0.003922739 -0.003444930 -0.003093943 0.006607024 0.001237883 -0.002138122 0.004060347 0.002350820 -0.005973303 0.059042963 0.015247060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.207638165025 -612.207716807571 -0.000078642546 -612.207712984700 0.000003822871 -612.207717485569 -0.000004500869 -612.207792042685 -0.000074557116 -612.207792066838 -0.000000024153 -612.207792173066 -0.000000106228 -612.207792196886 -0.000000023820 -612.207792210294 -0.000000013408 -612.207792210970 -0.000000000676 -612.207792210973 -0.000000000003 -612.207792210976 -0.000000000003 -612.207792211 12 6.094036108172e+02 -2.831202458203e+03 9.103665671398e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.810883 -18.804810 -18.765469 -18.761294 -10.033298 -10.030098 -9.976926 -9.953378 -9.929208 -9.926571 -9.920388 -9.916861 -1.011758 -1.004709 -0.940751 -0.934089 -0.753092 -0.731950 -0.685381 -0.648710 -0.593623 -0.561328 -0.511169 -0.498169 -0.468234 -0.459445 -0.444183 -0.435708 -0.414469 -0.408234 -0.400135 -0.388821 -0.378618 -0.365742 -0.362689 -0.354233 -0.349332 -0.326775 -0.315907 -0.310440 -0.305265 -0.300533 -0.261459 -0.254907 -0.232858 -0.226253 -0.050256 -0.046149 0.034043 0.041199 0.068052 0.081270 0.089617 0.096463 0.104478 0.111211 0.127324 0.131516 0.144179 0.151540 0.155437 0.162525 0.170621 0.179987 0.192618 0.198506 0.207049 0.211133 0.223583 0.228514 0.237617 0.242960 0.261833 0.265598 0.270268 0.273969 0.298247 0.304175 0.316955 0.327153 0.334850 0.353112 0.362316 0.380276 0.390386 0.401417 0.406763 0.408472 0.435062 0.451558 0.462226 0.475524 0.509952 0.516446 0.517795 0.578034 0.613536 0.653281 0.688157 0.709463 0.743385 0.761518 0.781032 0.796931 0.824819 0.831412 0.848101 0.850166 0.873191 0.888150 0.907150 0.923968 0.960842 1.004444 1.018827 1.030012 1.040280 1.059991 1.066833 1.084636 1.105669 1.140178 1.166128 1.218924 1.240830 1.286203 1.332325 1.429835 1.626184 1.640733 1.698827 1.716731 22.360058 22.403233 22.488669 22.503291 22.551818 22.610695 22.634034 22.658961 41.493574 41.497783 41.532275 41.538962 29.116058 29.116013 29.117175 29.117010 15.957461 15.957599 15.959513 15.958569 15.956190 15.956956 15.955606 15.956891 2.490805 2.466565 2.721706 2.823707 1.560967 1.474655 1.637665 1.631316 1.517700 1.566572 1.812399 1.724131 1.182700 1.231937 1.241771 1.311840 1.951341 1.463608 1.523981 1.451160 1.463528 1.545589 1.716102 1.395697 1.586574 1.619194 1.439279 1.558286 2.009855 1.978912 2.303437 2.348286 2.426624 2.398877 2.245181 2.271305 2.069874 1.917077 1.227858 1.283928 1.253289 1.207143 1.347848 1.361289 1.624409 1.553992 1.426249 1.731920 1.407131 1.324650 1.244439 1.349055 1.815718 1.131498 1.700357 1.666732 1.254782 1.454211 1.528875 1.629958 1.475998 1.461328 1.476019 1.923736 1.588233 1.897036 1.636389 2.001222 1.781350 1.978936 1.524847 2.053601 1.726131 2.198413 1.838739 2.135026 2.168007 1.954144 1.678610 2.347428 3.149044 1.974882 3.045788 2.125821 2.411021 2.429572 2.227166 2.630203 2.499825 2.636904 2.670002 2.653740 2.712492 2.836428 2.724515 2.789271 2.817108 2.904565 2.942388 2.940310 3.033387 2.962359 2.728564 2.780435 2.516315 2.684698 2.834449 2.696876 2.652587 2.757268 2.730457 2.832353 2.887337 2.928961 2.733530 2.908140 5.043639 5.029075 5.292085 5.359114 57.407657 57.406318 57.409047 57.395279 57.405309 57.399328 57.370489 57.379338 105.850201 105.849550 105.842436 105.841762 6.094036108172D+02 PT1250.300S 2018-04-19T13:49:37.000+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 O O O O C C C C C C C C H H H H H H H H H H H H -0.232137 -0.172503 -0.258029 -0.209709 -0.032751 -0.476247 -0.428548 -0.548506 -0.495626 0.185225 0.221796 -0.509010 0.240775 0.241995 0.242019 0.239636 0.224166 0.265676 0.261696 0.244538 0.285119 0.240135 0.233130 0.237159 0.00000 -10.03010 -9.97693 -9.95338 -9.92921 -9.92657 -9.92039 -9.91686 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22.36006 22.40323 22.48867 22.50329 22.55182 22.61069 22.63403 22.65896 41.49357 41.49778 41.53227 41.53896 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 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 -18.81088 -18.80481 -18.76547 -18.76129 -10.03330 -10.03010 -9.97693 -9.95338 -9.92921 -9.92657 -9.92039 -9.91686 -1.01176 -1.00471 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13247 0.85922 0.95743 0.89938 1.12841 1.09046 1.17570 0.33018 0.29974 0.36436 1.13255 0.85913 0.98111 0.84375 1.13282 1.12321 1.11790 0.37090 0.25530 0.38416 1.13242 0.85926 0.95372 0.89061 0.99595 1.21690 1.19848 0.17615 0.42534 0.41458 1.13254 0.85916 0.97673 0.85613 1.28314 1.04772 1.04519 0.44236 0.35147 0.24783 1.17451 0.81400 0.74671 0.57287 0.88903 0.68158 0.95384 0.01351 0.00437 0.18650 1.17427 0.81425 0.72431 0.64205 0.87727 0.90277 0.89258 0.11888 0.16050 0.15604 1.17427 0.81424 0.72587 0.61765 0.85489 0.90241 0.91540 0.06287 0.17892 0.16684 1.17423 0.81427 0.72773 0.63760 0.93734 0.84057 0.91279 0.25614 0.08431 0.16521 1.17421 0.81418 0.72439 0.65131 0.86002 0.92824 0.90769 0.07826 0.18028 0.16374 1.17470 0.81401 0.80650 0.25573 0.75915 0.91399 0.74783 0.11287 0.07969 0.13502 1.17469 0.81395 0.80669 0.25743 0.84900 0.73906 0.83343 0.05396 0.13779 0.09764 1.17437 0.81434 0.75171 0.67250 0.74211 0.97873 0.90821 0.10194 0.20164 0.15943 0.51807 0.24103 0.51391 0.24263 0.51201 0.25446 0.50997 0.24733 0.51037 0.26719 0.50831 0.22312 0.50658 0.23286 0.50683 0.25130 0.50159 0.21388 0.51003 0.24924 0.51292 0.25165 0.50987 0.24722 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.237346 -0.200828 -0.263411 -0.242269 -0.036922 -0.462905 -0.413367 -0.550189 -0.482321 0.200518 0.236357 -0.504975 0.240905 0.243460 0.233535 0.242704 0.222440 0.268572 0.260561 0.241872 0.284535 0.240730 0.235433 0.242910 0.00000 6.49528017e-01 -1.56775382e+00 4.88947714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6509 -3.9848 1.2428 4.4888 -63.7794 -76.2107 -72.4688 17.3822 0.5595 -3.9634 7.0403 -5.3911 -1.6492 17.3822 0.5595 -3.9634 77.3178 -13.6050 -8.2168 17.0967 -23.3756 -5.4586 -13.6451 -0.5901 -2.4607 -11.3062 -2789.9517 -495.0075 -278.4257 145.6166 9.7419 -29.4044 16.1855 82.4053 3.7607 -673.6207 -608.8202 -129.5843 -9.4623 13.7107 -7.0474 0 -612.2077922 6.414E-9 2.73E-5 5.2342585,-4.0081362,-1.2261222,12.9232532,0.4159807,-2.946689 C01 [X(C8H12O4)] 0.649528 -1.5677538 0.4889477 @ 0.000032881 -0.000073313 0.000011118 0.000037083 -0.000044179 0.000014736 -0.000016525 -0.000028116 -0.000006859 0.000009682 -0.000006825 -0.000009585 0.000004928 0.000078999 0.000006327 -0.000057009 0.000017255 -0.000012088 -0.000003662 -0.000032710 -0.000004064 0.000037302 0.000009879 0.000012590 0.000050430 0.000019842 -0.000030603 -0.000086706 0.000060454 -0.000024089 -0.000047972 0.000008432 0.000043776 0.000062985 0.000023038 -0.000024478 0.000007167 -0.000010232 0.000010516 0.000014590 -0.000007161 -0.000024374 0.000012016 -0.000008777 0.000004881 -0.000002699 -0.000000705 -0.000007672 -0.000002768 0.000013160 -0.000004955 -0.000005400 0.000018644 -0.000010857 -0.000010661 -0.000012164 0.000006706 -0.000004506 -0.000005711 0.000001019 0.000003404 -0.000001111 0.000022389 -0.000011263 0.000009691 0.000005705 -0.000019975 -0.000005841 0.000007159 -0.000003321 -0.000022550 0.000012702 160.08319999999998 AuxInfo=1/0/N:12,7,6,9,8,5,11,10,4,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:24OO1OO1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s1s2s8;s3s4s9;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000299833 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:12,7,6,9,8,5,11,10,4,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:24OO1OO1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s1s2s8;s3s4s9;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8747.inp" -scrdir="/scratch/" chk=000299833-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 000299833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 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 15.9949146 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 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 (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| 0.000170 0.000044 0.049878 0.020851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.406728e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 699.2245051579 144 336 144 46 46 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 24 24 24 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 0 160.08319999999998 AuxInfo=1/0/N:12,7,6,9,8,5,11,10,4,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:24OO1OO1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s1s2s8;s3s4s9;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323285 0.000000 5.190018 6.883088 0.000000 4.921244 6.369757 2.329143 0.000000 1.506358 3.575703 4.949950 4.398098 0.000000 2.419332 3.641405 6.310488 5.327519 1.554639 0.000000 2.479538 4.384074 3.756154 2.885309 1.535741 2.593881 0.000000 2.404395 2.508395 6.773983 5.678005 2.436643 1.544901 3.284578 0.000000 2.944076 4.903813 2.396506 2.478591 2.555570 3.956819 1.540014 4.506315 0.000000 1.416738 1.239853 6.246268 5.601894 2.396380 2.436049 3.310344 1.534481 4.062247 0.000000 4.310065 5.993082 1.397057 1.252950 3.904240 5.121745 2.537068 5.569086 1.518589 5.239547 0.000000 6.553620 8.084045 1.483815 2.737103 6.294479 7.559648 4.971043 7.957611 3.772148 7.500472 2.439745 0.000000 2.083672 4.293614 5.086510 4.925939 1.103727 2.226719 2.186968 3.342984 2.807326 3.196483 4.244578 6.500171 0.000000 2.919240 4.046755 7.103865 6.309262 2.194310 1.103743 3.485197 2.185920 4.725663 2.949894 6.001098 8.416501 2.396649 0.000000 3.349941 4.559410 6.414265 5.134510 2.211337 1.102386 2.691228 2.222281 4.203258 3.369070 5.139861 7.545638 2.831809 1.787956 0.000000 2.776269 4.144715 4.065070 2.669701 2.180455 2.782895 1.105958 3.017591 2.173824 3.175384 2.720404 5.089495 3.101566 3.840685 2.767517 0.000000 3.431981 5.357751 4.033982 2.972975 2.157430 2.867862 1.107387 3.872368 2.181758 4.212226 2.828193 5.124753 2.524322 3.659611 2.578841 1.772896 0.000000 3.247088 2.783561 7.867200 6.758926 3.376592 2.235538 4.356722 1.100922 5.583678 2.169949 6.669917 9.056034 4.134872 2.429982 2.835650 4.099412 4.870137 0.000000 3.018537 2.929425 6.641560 5.242126 2.971398 2.217573 3.314580 1.105734 4.560530 2.152897 5.359121 7.678182 4.014300 3.080244 2.458040 2.695083 3.865667 1.778303 0.000000 3.366434 5.536158 2.540592 3.237786 2.859052 4.340294 2.204877 5.132030 1.106024 4.666478 2.146543 3.982732 2.664224 4.908991 4.613902 3.106309 2.533999 6.157684 5.359363 0.000000 2.534097 4.249479 2.722146 3.108105 2.759510 4.187773 2.178940 4.428226 1.107061 3.631027 2.142525 4.090057 3.082308 4.926814 4.661278 2.564763 3.095121 5.466278 4.533154 1.766110 0.000000 7.030737 8.664889 2.133994 2.721115 6.546624 7.708181 5.133810 8.231933 4.142795 7.966249 2.737601 1.103002 6.735459 8.565443 7.541756 5.259212 5.053845 9.329604 7.909480 4.304347 4.697704 0.000000 7.177109 8.728609 2.059019 3.801689 7.007435 8.363288 5.793443 8.784067 4.453446 8.204645 3.317269 1.098787 7.096920 9.159238 8.422691 6.013431 5.978097 9.877377 8.580714 4.471264 4.654484 1.816769 0.000000 6.670666 7.925809 2.133162 2.726488 6.549820 7.729127 5.200541 7.925374 4.115129 7.451496 2.730517 1.102971 6.917953 8.662713 7.721451 5.090577 5.471649 9.006953 7.527400 4.571929 4.272121 1.797352 1.816319 0.000000 C8H12O4 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 0 160.08319999999998 AuxInfo=1/0/N:12,7,6,9,8,5,11,10,4,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:24OO1OO1CCCCCC3C3CHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s1s2s8;s3s4s9;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0788333 0.3695896 0.3489526 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= 4656 NPrTT= 23724 LenC2= 4252 LenP2D= 14616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.913890472848 -611.991820673899 -0.077930201051 -612.039231639113 -0.047410965215 -611.658637360435 0.380594278678 -612.183437354787 -0.524799994352 -612.206385629660 -0.022948274874 -612.207439484916 -0.001053855256 -612.207589930728 -0.000150445812 -612.207608469236 -0.000018538508 -612.207610722582 -0.000002253346 -612.207756133046 -0.000145410464 -612.207756127935 0.000000005111 -612.207756238107 -0.000000110172 -612.207756250683 -0.000000012576 -612.207756261279 -0.000000010596 -612.207756261475 -0.000000000195 -612.207756261493 -0.000000000018 -612.207756261496 -0.000000000003 -612.207756261 18 6.094037364261e+02 -2.831202629234e+03 9.103666313882e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033422. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 9.86D+01 2.93D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 3.96D+01 1.70D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 1.20D-01 4.28D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 4.61D-05 7.33D-04. 39 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 3.76D-09 6.19D-06. 4 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 3.99D-13 6.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 331 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.335 0.834 88.407 6.131 -0.540 80.689 154.868 10.931 157.927 17.260 -7.466 155.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT774.500S 2018-04-19T13:53:03.000+02:00 -18.81088 -18.80481 -18.76547 -18.76130 -10.03329 -10.03010 -9.97692 -9.95338 -9.92920 -9.92657 -9.92039 -9.91686 -1.01176 -1.00471 -0.94075 -0.93409 -0.75309 -0.73195 -0.68538 -0.64871 -0.59362 -0.56133 -0.51117 -0.49817 -0.46823 -0.45944 -0.44418 -0.43571 -0.41447 -0.40823 -0.40014 -0.38882 -0.37862 -0.36574 -0.36269 -0.35423 -0.34933 -0.32678 -0.31591 -0.31044 -0.30526 -0.30053 -0.26146 -0.25491 -0.23286 -0.22625 -0.05025 -0.04615 0.03405 0.04120 0.06805 0.08127 0.08962 0.09646 0.10448 0.11121 0.12733 0.13151 0.14418 0.15154 0.15544 0.16252 0.17062 0.17998 0.19262 0.19850 0.20705 0.21113 0.22358 0.22851 0.23761 0.24296 0.26183 0.26558 0.27026 0.27396 0.29823 0.30417 0.31695 0.32716 0.33485 0.35312 0.36232 0.38030 0.39039 0.40142 0.40676 0.40848 0.43506 0.45156 0.46224 0.47553 0.50995 0.51646 0.51779 0.57804 0.61356 0.65328 0.68816 0.70946 0.74340 0.76152 0.78102 0.79692 0.82485 0.83141 0.84810 0.85016 0.87318 0.88816 0.90714 0.92397 0.96086 1.00445 1.01883 1.03002 1.04028 1.05999 1.06683 1.08464 1.10566 1.14018 1.16613 1.21892 1.24083 1.28620 1.33233 1.42984 1.62618 1.64073 1.69884 1.71674 22.36006 22.40324 22.48868 22.50330 22.55182 22.61070 22.63404 22.65896 41.49357 41.49778 41.53228 41.53896 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.237377 -0.200822 -0.263447 -0.242315 -0.036671 -0.462897 -0.413532 -0.550300 -0.482360 0.200535 0.236508 -0.504971 0.240889 0.243442 0.233531 0.242712 0.222443 0.268589 0.260590 0.241863 0.284526 0.240724 0.235430 0.242909 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.237377 -0.200822 -0.263447 -0.242315 0.204218 0.014076 0.051623 -0.021121 0.044030 0.200535 0.236508 0.214093 0.00000 -5.50817776e-01 -1.63581445e+00 -3.73614651e-01 1.16335370e+02 8.33637056e-01 8.84074138e+01 6.13109949e+00 -5.39930800e-01 8.06893249e+01 -14.0540 -0.0008 -0.0007 -0.0006 1.2801 9.6878 21.6725 34.8543 82.5628 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 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 21.2794 34.5583 82.5340 91.1282 102.2637 128.5932 144.1853 176.0571 224.6477 257.7350 317.6783 425.2613 456.6854 474.4714 516.2989 558.3208 621.6326 657.7233 681.0297 759.8798 786.4362 822.3042 842.3281 872.8612 941.2859 946.3253 982.4866 1029.8204 1036.3318 1077.5989 1086.7129 1099.4830 1114.0110 1131.3975 1149.4038 1157.1305 1182.1786 1210.9751 1253.2872 1278.1496 1283.0885 1300.7466 1325.3159 1345.5977 1377.0155 1423.5488 1443.9759 1450.6451 1453.7476 1458.3181 1464.1738 1474.3563 1643.5928 1707.1368 2996.0420 3003.7154 3005.3565 3020.1344 3024.4577 3040.8588 3053.6719 3072.3896 3088.9235 3104.1411 3106.1783 3149.8053 7.0751 4.8777 3.4182 3.7967 1.0924 2.7337 2.5099 3.0886 3.8775 4.1827 3.7789 4.7368 3.2993 4.0331 2.6728 2.7456 5.9392 4.7548 2.7151 3.6555 1.8840 2.6562 2.7899 3.8767 3.0913 3.3171 2.4891 2.0783 2.7128 2.3996 2.2522 3.2349 1.2663 1.8661 1.4381 1.7763 1.3087 1.6005 1.3135 1.2017 1.3318 1.4541 1.3665 1.4007 1.6936 1.1964 1.0761 1.0797 1.0500 1.0914 1.0509 1.0938 8.8945 12.6485 1.0615 1.0436 1.0456 1.0634 1.0652 1.0935 1.0935 1.0998 1.1016 1.1009 1.1046 1.1047 0.0019 0.0034 0.0137 0.0186 0.0067 0.0266 0.0307 0.0564 0.1153 0.1637 0.2247 0.5047 0.4054 0.5349 0.4198 0.5043 1.3522 1.2119 0.7419 1.2436 0.6865 1.0582 1.1663 1.7402 1.6137 1.7502 1.4156 1.2986 1.7166 1.6417 1.5670 2.3040 0.9259 1.4074 1.1194 1.4013 1.0776 1.3829 1.2155 1.1567 1.2918 1.4496 1.4142 1.4942 1.8921 1.4284 1.3219 1.3387 1.3075 1.3676 1.3273 1.4008 14.1566 21.7184 5.6141 5.5476 5.5643 5.7150 5.7408 5.9574 6.0076 6.1164 6.1926 6.2498 6.2794 6.4576 2.9577 1.0163 4.5856 3.9065 0.2270 0.6035 2.5624 10.5552 2.9550 11.5623 9.8513 7.0539 4.4106 4.3861 2.5413 2.1195 8.3142 4.4790 14.1100 15.0544 7.4284 2.2495 42.2741 64.1792 24.3174 12.9688 2.2343 11.2925 87.8441 7.8597 60.5497 183.2340 0.2018 78.4741 4.1553 147.4341 5.0469 19.9142 26.6510 4.4055 24.8245 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