Gaussian 09 GINC-KIMIK2026 CBGUSER 000014028 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 179.04626099999996 0 1 AuxInfo=1/0/N:11,12,10,8,9,6,7,5,4,2,3,1/E:(1,2)(4,5)(10,11)/CRV:7.3,8.1,9.1,12.4/rA:27P4OOO1O1CC3CCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s2;s3;s7;s8;s9;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16982.inp" -scrdir="/scratch/" chk=000014028.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 000014028 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 31 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 3 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 6 8 9 7 7 13 14 10 11 15 16 12 17 18 19 20 21 22 23 24 25 26 27 1.6187 1.6187 1.5019 1.7827 1.4164 1.4166 1.2299 1.5077 1.0933 1.0949 1.5055 1.514 1.0928 1.094 1.5138 1.0931 1.0943 1.0935 1.0927 1.0927 1.0936 1.0951 1.095 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 1 1 7 7 13 5 5 6 2 2 2 11 11 15 3 3 3 12 12 17 7 7 7 19 19 20 8 8 8 22 22 23 9 9 9 25 25 26 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 6 4 6 6 8 9 7 13 14 13 14 14 6 10 10 11 15 16 15 16 16 12 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 103.7898 113.4853 105.2954 114.4443 105.0199 113.7683 120.9079 119.0569 114.0096 110.9047 108.6862 108.6077 106.5387 107.8362 122.0808 121.3741 116.545 109.0131 109.918 109.5714 109.3621 110.006 108.9594 109.0095 109.9404 109.2661 109.2253 110.4149 108.9749 109.6987 109.606 109.5818 108.8485 108.8552 110.233 110.954 110.6088 110.6092 108.8295 108.8341 106.8916 110.9521 110.6057 110.6126 108.8285 108.8433 106.8849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 13 13 14 14 5 5 5 6 6 6 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 9 9 9 7 13 14 7 13 14 7 13 14 11 15 16 12 17 18 5 10 5 10 5 10 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 -50.1047 -174.9398 60.0019 170.3073 -65.4772 59.998 64.8849 -58.0753 -176.4547 174.1074 51.1471 -67.2322 -59.9963 177.0434 58.6641 180.0 -60.1429 59.5653 -179.9988 -60.2976 59.2547 -0.8851 179.1883 123.3179 -56.6087 -120.7619 59.3115 0.1143 119.573 -119.3379 -179.9586 -60.4998 60.5892 -179.9869 -59.1067 59.127 59.8128 -179.3071 -61.0733 -59.8198 61.0603 179.294 -179.9851 -59.1095 59.1161 59.8718 -179.2526 -61.0271 -59.9453 60.9303 179.1559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 27791 LenC2= 5322 LenP2D= 17187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.17D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00194 0.00372 0.00569 0.00585 0.00939 0.01324 0.01466 0.02613 0.03158 0.04881 0.05623 0.05637 0.05709 0.05733 0.05743 0.05807 0.05827 0.05838 0.05990 0.06960 0.07505 0.07580 0.08471 0.10251 0.11304 0.11691 0.12884 0.13376 0.13634 0.13751 0.15504 0.15907 0.16000 0.16019 0.16051 0.16097 0.16133 0.16348 0.16478 0.16851 0.18123 0.20049 0.21234 0.22048 0.22741 0.25466 0.26320 0.26863 0.28551 0.31085 0.32020 0.32098 0.33437 0.34139 0.34245 0.34250 0.34263 0.34339 0.34353 0.34385 0.34415 0.34441 0.34458 0.34490 0.34525 0.34545 0.34844 0.35164 0.38664 0.39206 0.43955 0.44344 0.73413 0.92480 RFO step: Lambda=-3.74791770D-08. 1 2 3 0.00215564 0.00000320 0.00000000 0.00000245 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.27695 3.28835 3.00554 3.56542 2.83051 2.82771 2.38040 2.89549 2.08037 2.08519 2.86511 2.88279 2.09208 2.09242 2.88263 2.08972 2.09171 2.07889 2.09336 2.09320 2.08999 2.08464 2.08385 2.08962 2.08502 2.08468 1.85479 1.93648 1.86719 2.03607 1.71826 2.02998 2.10073 2.06384 1.95025 1.87915 1.82949 1.92721 1.95031 1.92408 2.09728 2.15501 2.03081 1.84721 1.90087 1.90376 1.94208 1.95302 1.91489 1.85492 1.89815 1.90035 1.95758 1.95134 1.89978 1.92810 1.92291 1.91783 1.92715 1.90412 1.86256 1.91767 1.93416 1.92659 1.89727 1.89348 1.89385 1.91650 1.93490 1.93139 1.89322 1.89317 1.89367 -0.93168 3.12181 0.89095 -1.51138 0.65786 2.84242 0.97702 -1.14209 3.09243 2.89637 0.77727 -1.27140 -1.19796 2.96612 0.91745 3.06525 -1.12835 0.96120 -3.03134 -0.92052 1.14723 -1.80497 1.32298 0.28610 -2.86914 2.43443 -0.72081 0.15436 2.28835 -1.94745 -2.97309 -0.83910 1.20829 3.13213 -1.05402 1.04459 1.06980 -3.11634 -1.01774 -1.07938 1.01766 3.11626 -3.14031 -1.04859 1.05344 1.07071 -3.12075 -1.01872 -1.06894 1.02279 3.12482 0.00005 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00022 -0.00017 0.00001 0.00007 0.00005 -0.00008 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00012 -0.00006 -0.00007 0.00015 0.00005 0.00004 -0.00026 0.00001 0.00012 0.00000 -0.00002 -0.00006 0.00001 -0.00006 0.00004 0.00004 -0.00007 -0.00005 -0.00009 -0.00004 0.00006 0.00009 0.00002 -0.00007 0.00001 0.00017 0.00005 0.00002 -0.00016 0.00000 -0.00006 0.00007 -0.00002 0.00012 -0.00012 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00011 0.00000 -0.00003 0.00000 -0.00003 -0.00005 0.00031 0.00025 0.00029 -0.00071 -0.00078 -0.00062 0.00007 0.00007 0.00014 -0.00006 -0.00006 0.00001 0.00018 0.00018 0.00025 -0.00034 -0.00035 -0.00040 -0.00300 -0.00298 -0.00307 -0.00051 -0.00053 -0.00047 -0.00049 -0.00057 -0.00059 -0.00124 -0.00130 -0.00143 -0.00122 -0.00127 -0.00141 -0.00011 -0.00011 -0.00010 0.00000 0.00000 0.00001 -0.00014 -0.00013 -0.00013 -0.00021 -0.00014 -0.00023 -0.00020 -0.00013 -0.00021 -0.00005 0.00003 -0.00006 0.00010 -0.00003 -0.00002 -0.00012 0.00007 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00005 0.00002 0.00005 -0.00001 -0.00001 -0.00008 -0.00008 0.00014 0.00005 -0.00006 -0.00009 0.00002 0.00003 0.00005 -0.00003 -0.00004 -0.00003 -0.00009 -0.00003 0.00012 0.00005 0.00011 0.00004 -0.00009 -0.00009 -0.00001 0.00007 -0.00005 -0.00006 0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00003 -0.00001 0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00004 0.00010 0.00022 0.00022 -0.00014 -0.00022 -0.00010 0.00006 0.00006 0.00006 0.00008 0.00008 0.00008 0.00010 0.00010 0.00010 -0.00032 -0.00034 -0.00027 0.00041 0.00047 0.00040 -0.00062 -0.00064 -0.00059 -0.00060 -0.00068 -0.00069 -0.00050 -0.00054 -0.00056 -0.00048 -0.00053 -0.00055 -0.00001 0.00001 -0.00002 -0.00012 -0.00010 -0.00013 0.00002 0.00004 0.00001 -0.00005 -0.00006 -0.00004 -0.00005 -0.00007 -0.00005 -0.00007 -0.00009 -0.00006 0.00031 -0.00019 -0.00002 -0.00006 0.00012 -0.00009 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00013 -0.00007 -0.00015 0.00007 0.00018 0.00009 -0.00031 -0.00008 0.00014 0.00003 0.00003 -0.00008 -0.00002 -0.00009 -0.00005 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00011 0.00009 0.00003 -0.00017 0.00001 -0.00010 0.00010 -0.00003 0.00015 -0.00013 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00011 -0.00004 -0.00003 0.00001 -0.00004 -0.00001 0.00041 0.00047 0.00051 -0.00085 -0.00100 -0.00072 0.00013 0.00013 0.00020 0.00002 0.00002 0.00009 0.00028 0.00028 0.00035 -0.00067 -0.00069 -0.00067 -0.00259 -0.00251 -0.00267 -0.00114 -0.00117 -0.00106 -0.00109 -0.00125 -0.00128 -0.00173 -0.00184 -0.00199 -0.00170 -0.00181 -0.00196 -0.00012 -0.00010 -0.00012 -0.00012 -0.00010 -0.00012 -0.00011 -0.00009 -0.00012 -0.00026 -0.00020 -0.00026 -0.00025 -0.00019 -0.00026 -0.00012 -0.00006 -0.00012 3.27726 3.28816 3.00552 3.56536 2.83064 2.82763 2.38039 2.89549 2.08037 2.08521 2.86511 2.88276 2.09208 2.09241 2.88263 2.08970 2.09174 2.07889 2.09339 2.09317 2.08999 2.08464 2.08385 2.08960 2.08502 2.08470 1.85466 1.93642 1.86704 2.03614 1.71845 2.03006 2.10041 2.06376 1.95039 1.87918 1.82951 1.92713 1.95029 1.92399 2.09723 2.15501 2.03086 1.84721 1.90088 1.90377 1.94205 1.95302 1.91490 1.85491 1.89811 1.90046 1.95767 1.95136 1.89961 1.92811 1.92281 1.91793 1.92712 1.90427 1.86243 1.91770 1.93414 1.92657 1.89727 1.89348 1.89386 1.91661 1.93486 1.93136 1.89323 1.89313 1.89366 -0.93127 3.12228 0.89146 -1.51223 0.65686 2.84169 0.97715 -1.14196 3.09263 2.89640 0.77729 -1.27131 -1.19768 2.96639 0.91780 3.06458 -1.12904 0.96054 -3.03393 -0.92303 1.14456 -1.80611 1.32181 0.28503 -2.87023 2.43318 -0.72209 0.15262 2.28651 -1.94944 -2.97479 -0.84090 1.20633 3.13201 -1.05412 1.04446 1.06968 -3.11644 -1.01787 -1.07949 1.01757 3.11615 -3.14057 -1.04879 1.05318 1.07046 -3.12094 -1.01898 -1.06905 1.02273 3.12469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.008659 0.002156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.940572e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 3 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 6 8 9 7 7 13 14 10 11 15 16 12 17 18 19 20 21 22 23 24 25 26 27 1.7341 1.7401 1.5905 1.8867 1.4978 1.4964 1.2597 1.5322 1.1009 1.1034 1.5162 1.5255 1.1071 1.1073 1.5254 1.1058 1.1069 1.1001 1.1078 1.1077 1.106 1.1031 1.1027 1.1058 1.1033 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 1 1 7 7 13 5 5 6 2 2 2 11 11 15 3 3 3 12 12 17 7 7 7 19 19 20 8 8 8 22 22 23 9 9 9 25 25 26 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 6 4 6 6 8 9 7 13 14 13 14 14 6 10 10 11 15 16 15 16 16 12 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 106.2718 110.9524 106.9819 116.6582 98.4491 116.3091 120.3628 118.2493 111.741 107.6675 104.8218 110.4209 111.7445 110.2416 120.1651 123.4729 116.3571 105.8371 108.9117 109.0774 111.2728 111.8997 109.715 106.2789 108.756 108.882 112.1609 111.8033 108.8495 110.4721 110.1747 109.8834 110.4177 109.098 106.7166 109.8743 110.8191 110.3855 108.7054 108.4883 108.5098 109.8072 110.8618 110.6605 108.4737 108.4707 108.4993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 13 13 14 14 5 5 5 6 6 6 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 8 9 9 9 7 13 14 7 13 14 7 13 14 11 15 16 12 17 18 5 10 5 10 5 10 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 -53.3812 178.8666 51.0477 -86.5959 37.6925 162.8585 55.9789 -65.4369 177.1832 165.95 44.5343 -72.8457 -68.6383 169.9459 52.566 175.6259 -64.6496 55.0729 -173.6833 -52.7417 65.7315 -103.4172 75.8011 16.3921 -164.3896 139.4823 -41.2994 8.8442 131.113 -111.5804 -170.3456 -48.0768 69.2298 179.4578 -60.3907 59.8504 61.2952 -178.5534 -58.3123 -61.8438 58.3077 178.5487 -179.9264 -60.0796 60.3578 61.3474 -178.8058 -58.3684 -61.2455 58.6013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.04626099999996 AuxInfo=1/0/N:11,12,10,8,9,6,7,5,4,2,3,1/E:(1,2)(4,5)(10,11)/CRV:7.3,8.1,9.1,12.4/rA:27P4OOO1O1CC3CCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s2;s3;s7;s8;s9;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618662 0.000000 1.618744 2.547451 0.000000 1.501869 2.610223 2.624499 0.000000 2.945271 3.087323 4.492533 3.121328 0.000000 1.782700 2.705643 2.700751 2.755324 2.399021 0.000000 2.763748 3.237182 4.068499 3.301753 1.229877 1.507668 0.000000 2.642259 1.416392 2.993608 3.921798 3.914188 3.205726 3.816934 0.000000 2.618145 3.884913 1.416638 3.251472 5.241824 3.167309 4.619429 4.307143 0.000000 4.158783 4.624547 5.261661 4.716180 2.388937 2.562865 1.505485 4.941221 5.594249 0.000000 3.932795 2.386527 4.384013 4.978240 4.649988 4.548843 4.832379 1.513979 5.749662 5.895684 0.000000 3.920359 4.892729 2.386542 4.608602 6.657980 4.514240 6.008509 5.027547 1.513822 6.913867 6.377304 0.000000 2.400880 2.924611 2.864288 3.667994 3.105556 1.093306 2.126102 2.906229 3.356072 2.783691 4.272379 4.454860 0.000000 2.372221 3.647187 2.963566 2.997190 3.069175 1.094872 2.100380 4.198973 2.917632 2.771882 5.597713 4.304511 1.768433 0.000000 2.903228 2.062773 3.345636 4.283147 3.634105 2.799285 3.299733 1.092812 4.463659 4.178780 2.140893 5.255997 2.237894 3.808420 0.000000 2.894049 2.059391 2.614646 4.224504 4.790017 3.615467 4.544571 1.093987 3.870399 5.640907 2.149936 4.295746 3.210833 4.449743 1.779858 0.000000 2.872453 4.193916 2.063466 3.634584 5.025789 2.745105 4.191806 4.502843 1.093079 4.923965 6.009563 2.139213 2.823063 2.266922 4.389940 4.185420 0.000000 2.854559 4.290522 2.056095 2.941402 5.356282 3.567037 4.865942 4.992727 1.094350 5.893698 6.382237 2.155224 4.033624 3.163091 5.224816 4.667509 1.780541 0.000000 4.901589 5.196557 6.159172 5.284834 2.514475 3.485372 2.138261 5.568046 6.574354 1.093537 6.320691 7.932921 3.773060 3.752062 4.839418 6.386737 5.959773 6.803243 0.000000 4.479358 5.260742 5.436200 4.897290 3.088912 2.827195 2.136453 5.661801 5.492599 1.092689 6.758708 6.811815 3.144727 2.591575 4.935448 6.235331 4.710082 5.695171 1.778161 0.000000 4.488565 4.766664 5.389841 5.326647 3.087376 2.827485 2.136137 4.761660 5.757741 1.092676 5.678321 6.931760 2.605953 3.155264 3.834312 5.410665 5.028826 6.240122 1.778225 1.792691 0.000000 4.781566 3.342407 5.022005 5.950671 5.482023 5.202632 5.527212 2.161531 6.318385 6.417909 1.093575 6.777746 4.719819 6.232347 2.487574 2.497903 6.513382 7.068477 6.861881 7.295622 6.025550 0.000000 4.201103 2.647271 4.548217 5.044005 5.220884 5.173865 5.532214 2.158337 5.954362 6.729650 1.095067 6.491828 5.033311 6.176204 3.056533 2.501466 6.394831 6.491407 7.145714 7.549837 6.617666 1.779914 0.000000 4.201192 2.647385 4.993000 5.086380 4.194687 4.639970 4.571622 2.158257 6.343963 5.570689 1.094953 7.149138 4.476390 5.728864 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6.35499 22.40210 22.48378 22.49539 22.60892 22.61610 22.62236 22.63376 41.48472 41.50962 41.55206 41.59454 166.74949 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.48749 -18.78816 -18.78215 -18.77087 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74218 1.22740 0.95292 1.02705 1.02566 0.17645 1.83014 1.83097 1.83568 0.16544 0.16499 0.16351 0.56964 0.58109 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0.23977 0.50726 0.22416 0.50851 0.25548 0.50901 0.26069 0.51233 0.28355 0.51105 0.24963 0.51129 0.25165 0.51196 0.27625 0.51116 0.24729 0.51256 0.26601 1.2536 1.6760 -7.7717 8.0486 -77.2882 -70.8485 -89.8142 0.7539 5.1331 -2.1769 2.0288 8.4684 -10.4972 0.7539 5.1331 -2.1769 4.8567 -1.9578 -20.1365 -8.9998 19.2494 -14.4112 -6.4231 -7.5853 -7.6223 2.0081 -1837.9906 -1196.7281 -511.7293 -1.0764 25.5745 -19.0677 8.6164 -11.8708 -3.7664 -495.9682 -400.3347 -293.4469 -12.2672 -0.5110 -6.3487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.04626099999996 AuxInfo=1/0/N:11,12,10,8,9,6,7,5,4,2,3,1/E:(1,2)(4,5)(10,11)/CRV:7.3,8.1,9.1,12.4/rA:27P4OOO1O1CC3CCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s2;s3;s7;s8;s9;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.734086 0.000000 1.740121 2.779579 0.000000 1.590461 2.740273 2.835673 0.000000 3.653226 3.583770 4.836053 4.562750 0.000000 1.886739 2.911701 2.748200 2.957925 2.423663 0.000000 2.837102 3.301665 4.133408 3.544094 1.259656 1.532225 0.000000 2.806494 1.497843 3.279978 4.132566 3.565717 3.354032 3.725791 0.000000 2.780643 3.585761 1.496362 3.284907 6.228765 4.165414 5.487019 4.210033 0.000000 3.490478 4.147974 4.978897 3.512118 2.447889 2.590206 1.516153 4.926990 6.154355 0.000000 4.069343 2.412025 4.619077 5.129662 4.490284 4.767967 4.856342 1.525508 5.280001 5.919756 0.000000 4.062600 4.865188 2.417787 4.701500 7.204235 5.065152 6.519920 5.165374 1.525424 7.303099 6.258553 0.000000 2.456112 3.137322 2.760817 3.825985 2.567800 1.100883 2.176408 3.080043 4.257112 3.509291 4.555365 4.915754 0.000000 2.417128 3.818460 2.982714 3.095340 3.249466 1.103436 2.194993 4.380905 4.282575 2.763628 5.819852 5.049099 1.808335 0.000000 3.076377 2.131681 3.689818 4.468679 2.671900 2.955955 3.087141 1.107080 4.875025 4.441734 2.185925 5.752294 2.546866 4.037016 0.000000 3.004689 2.133944 2.838652 4.441532 4.296397 3.611855 4.348745 1.107263 3.662322 5.613166 2.193911 4.368670 3.131271 4.509554 1.810719 0.000000 2.942991 4.007029 2.127457 2.887027 6.548338 4.397055 5.646189 4.920121 1.105830 6.046564 5.969351 2.195991 4.731035 4.331738 5.547190 4.549279 0.000000 3.049519 3.308449 2.129862 3.542652 6.433012 4.658810 5.821214 3.890554 1.106884 6.523627 4.691649 2.192345 4.725889 4.986119 4.751263 3.364673 1.799716 0.000000 4.346158 4.671500 5.919459 4.325356 2.600702 3.521286 2.162326 5.368572 7.083967 1.100100 6.145001 8.284417 4.326746 3.822233 4.820944 6.191474 6.995140 7.349899 0.000000 3.059387 3.837239 4.640799 2.645609 3.216432 2.776137 2.164332 4.906080 5.618528 1.107758 5.859876 6.877578 3.832465 2.882643 4.664443 5.566529 5.365476 5.951307 1.813181 0.000000 4.086608 5.027334 5.361690 4.048459 3.112885 2.928603 2.160561 5.767569 6.543898 1.107676 6.878411 7.562869 3.809573 2.698387 5.232916 6.332904 6.367178 7.067460 1.798486 1.777628 0.000000 4.939962 3.390128 5.289780 6.130047 4.926371 5.402379 5.483162 2.167368 5.987658 6.672286 1.105973 6.778446 4.993974 6.466985 2.533747 2.546694 6.785536 5.415557 6.860816 6.741213 7.590922 0.000000 4.299894 2.661452 4.696604 5.183021 5.408435 5.362383 5.604368 2.177233 5.042069 6.555924 1.103145 6.033032 5.226634 6.343629 3.103743 2.537165 5.709548 4.264166 6.834666 6.326534 7.520382 1.795174 0.000000 4.336226 2.650212 5.236101 5.193077 4.238833 4.934571 4.691304 2.171435 5.960233 5.584512 1.102726 7.077084 4.888845 6.005019 2.520809 3.105105 6.511779 5.405167 5.627112 5.545545 6.617286 1.792391 1.790338 0.000000 4.919294 5.636050 3.393317 5.338915 8.218870 6.084381 7.509908 6.001302 2.166290 8.210741 6.949988 1.105778 5.994216 6.045660 6.689393 5.205748 2.545404 2.540017 9.183677 7.692981 8.482090 7.482245 6.573668 7.778420 0.000000 4.362490 4.889921 2.667222 5.292170 7.145927 5.201070 6.634743 4.862211 2.177849 7.608310 5.903276 1.103346 4.827561 5.334624 5.428752 3.912657 3.110888 2.538011 8.547168 7.304703 7.918557 6.260279 5.719208 6.824733 1.792572 0.000000 4.291101 5.386680 2.666476 4.881096 7.253222 4.972574 6.486122 5.717695 2.175172 7.208924 6.958973 1.103165 4.836187 4.735324 6.137021 4.965358 2.538249 3.106798 8.249124 6.841137 7.307127 7.473395 6.860581 7.728567 1.792390 1.790739 0.000000 0.9300042 0.5356498 0.4114163 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 27791 LenC2= 5283 LenP2D= 16965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.05D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -916.491019642211 -916.632255961034 -0.141236318822 -916.740069155893 -0.107813194860 -915.948399688771 0.791669467123 -916.983889908765 -1.035490219994 -917.017054482852 -0.033164574087 -917.024421694921 -0.007367212069 -917.026963511880 -0.002541816959 -917.027026291859 -0.000062779979 -917.027030810886 -0.000004519027 -917.027136616947 -0.000105806061 -917.027136494663 0.000000122283 -917.027136775060 -0.000000280397 -917.027136865845 -0.000000090785 -917.027136873734 -0.000000007889 -917.027136874641 -0.000000000907 -917.027136874716 -0.000000000074 -917.027136874718 -0.000000000003 -917.027136875 18 9.147336996017e+02 -3.989965615747e+03 1.242798722489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.93215052e-01 6.59374211e-01 -3.05763382e+00 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 15 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029235154 0.007143138 -0.002630464 -0.013003441 -0.036616130 0.020144731 0.040707570 -0.033649935 -0.026754661 -0.001268056 0.033938368 0.080296396 -0.015571392 -0.017217344 0.029757515 -0.009224185 0.018553636 -0.024769077 -0.003429729 0.007848420 -0.013607976 0.002835621 -0.023760443 -0.020346170 0.023808340 0.020290610 -0.003505909 -0.002775593 0.000090197 0.001334913 -0.003499859 -0.002162796 0.006158138 0.002613646 -0.006242806 -0.000580687 0.002436657 -0.000120424 -0.008711630 0.003799041 0.006316669 -0.003307296 -0.005220569 0.004988788 -0.010853960 0.008375853 0.000267671 -0.004539854 -0.005215622 0.008369266 -0.006995102 0.000300989 0.006251566 0.006957212 -0.004227711 -0.000282671 0.001855112 0.002262526 0.008046111 -0.005111015 0.001045672 0.000866383 -0.009876870 0.000855691 -0.003437014 -0.006379928 0.004052254 -0.002523298 0.003205256 -0.005971607 0.000713924 0.000630521 0.003376137 0.006116547 -0.001099140 0.002952716 -0.001802046 0.004759202 -0.000779793 -0.001986385 -0.006029255 0.080296396 0.015656405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -917.079935394783 -917.079945626455 -0.000010231672 -917.079943736313 0.000001890142 -917.079945965090 -0.000002228777 -917.079946010104 -0.000000045014 -917.079946018609 -0.000000008504 -917.079946018788 -0.000000000179 -917.079946018807 -0.000000000019 -917.079946018789 0.000000000019 -917.079946019 9 9.132635936168e+02 -3.923644690789e+03 1.210779372417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.496434 -18.795754 -18.790331 -18.773396 -18.745443 -10.013537 -9.962487 -9.958719 -9.939239 -9.905017 -9.899680 -9.893498 -6.467461 -4.684502 -4.683744 -4.682122 -0.969590 -0.963371 -0.927711 -0.879114 -0.730837 -0.699458 -0.690420 -0.665521 -0.583253 -0.567047 -0.532358 -0.495520 -0.468010 -0.448107 -0.436073 -0.429216 -0.419478 -0.417710 -0.389996 -0.386237 -0.369940 -0.362375 -0.354337 -0.349211 -0.346611 -0.341766 -0.333062 -0.325404 -0.323367 -0.309891 -0.289047 -0.256974 -0.253427 -0.240396 -0.238855 -0.218056 -0.089395 -0.035432 0.005480 0.035752 0.045958 0.071768 0.080275 0.085871 0.095236 0.106584 0.114016 0.116801 0.125190 0.129785 0.141614 0.159815 0.160628 0.162065 0.168686 0.175875 0.178456 0.180713 0.187890 0.189637 0.192795 0.193729 0.231648 0.247472 0.256013 0.261166 0.265724 0.270426 0.273679 0.280155 0.284428 0.293916 0.297349 0.315999 0.334130 0.355212 0.370560 0.382748 0.407068 0.417615 0.429612 0.450023 0.467116 0.482357 0.496583 0.524814 0.559531 0.589014 0.646344 0.665429 0.701118 0.733973 0.740561 0.762260 0.777066 0.803806 0.813176 0.832962 0.847853 0.863047 0.896008 0.919562 0.939583 0.940711 0.956873 0.981446 1.000515 1.030159 1.045377 1.064255 1.066763 1.077126 1.083786 1.087787 1.094265 1.112483 1.138838 1.155564 1.174572 1.241383 1.259726 1.289825 1.513639 1.553458 1.631961 1.716797 4.660987 4.724643 4.767742 6.261917 22.403493 22.474053 22.493148 22.581220 22.608516 22.611499 22.621378 41.445113 41.480956 41.512664 41.532245 166.629417 106.132857 29.118088 29.117787 29.117176 29.119038 15.958006 15.960636 15.960182 15.952840 15.954553 15.956691 15.956568 15.606596 14.672967 14.670792 14.674445 2.600933 2.526903 2.655124 2.811038 1.611663 1.561207 1.562949 1.462288 1.769672 1.531965 1.805156 1.623591 1.646367 1.350459 1.194457 1.069785 1.067184 1.459978 1.580569 1.565549 1.580247 1.661822 1.270313 1.283109 1.379500 1.592144 1.316128 1.239228 1.783184 1.930860 2.099156 2.133090 2.134205 2.254344 2.237107 2.351301 2.303339 2.981334 2.534551 2.241007 1.984235 1.800968 1.306559 1.481077 1.194352 1.381612 1.308229 1.263983 1.337641 1.258192 1.397516 1.146164 1.279911 1.100573 1.042544 1.006217 1.167040 1.210822 1.316258 1.307526 1.384587 1.423729 1.254453 1.272886 1.373820 1.524162 1.413796 1.401030 1.301467 1.526581 1.291045 1.443018 1.473627 1.901186 1.546397 2.116252 2.310958 2.388281 2.084630 2.579999 2.269474 2.064263 2.435470 2.428258 3.049022 2.532691 2.455420 2.190447 2.480039 2.492360 2.574584 2.590822 2.687845 2.622151 2.766467 2.697748 2.592293 2.836153 2.852117 2.864717 2.853310 3.014200 2.994361 3.031078 3.048455 2.832334 2.834827 2.625624 2.899410 2.523460 2.579371 2.588621 2.749443 2.677671 2.597588 2.789552 2.840902 2.764680 2.676755 2.729779 2.768847 2.645741 4.967748 4.921883 5.181511 5.207655 11.469424 11.521242 11.469286 25.470937 57.413285 57.404421 57.405013 57.384091 57.382274 57.393795 57.381593 105.850923 105.849852 105.845270 105.844370 431.465059 9.132635936168D+02 PT3425.300S 2017-04-20T12:35:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P O O O O C C C C C C C H H H H H H H H H H H H H H H 1.432540 -0.486739 -0.525930 -0.599595 -0.148603 -0.918934 0.276746 -0.230646 -0.219957 -0.747668 -0.672874 -0.672344 0.266096 0.296246 0.185867 0.236962 0.196870 0.241787 0.268574 0.236016 0.230301 0.204119 0.239328 0.237055 0.211792 0.241557 0.221433 0.00000 -10.01354 -9.96249 -9.95872 -9.93924 -9.90502 -9.89968 -9.89350 -6.46746 -4.68450 -4.68374 -4.68212 -0.96959 -0.96337 -0.92771 -0.87911 -0.73084 -0.69946 -0.69042 -0.66552 -0.58325 -0.56705 -0.53236 -0.49552 -0.46801 -0.44811 -0.43607 -0.42922 -0.41948 -0.41771 -0.39000 -0.38624 -0.36994 -0.36238 -0.35434 -0.34921 -0.34661 -0.34177 -0.33306 -0.32540 -0.32337 -0.30989 -0.28905 -0.25697 -0.25343 -0.24040 -0.23886 -0.21806 -0.08940 -0.03543 0.00548 0.03575 0.04596 0.07177 0.08027 0.08587 0.09524 0.10658 0.11402 0.11680 0.12519 0.12979 0.14161 0.15981 0.16063 0.16207 0.16869 0.17588 0.17846 0.18071 0.18789 0.18964 0.19280 0.19373 0.23165 0.24747 0.25601 0.26117 0.26572 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H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74229 1.22725 0.95486 1.02602 1.04053 0.29925 1.82828 1.82927 1.83135 0.16602 0.16534 0.16463 0.53808 0.55315 0.58499 0.32827 0.21845 0.20514 1.13248 0.85932 0.94031 0.96721 1.28769 0.96085 1.13723 0.50848 0.27176 0.43463 1.13247 0.85935 0.93741 0.97044 0.95758 1.30282 1.12772 0.27034 0.52454 0.45169 1.13273 0.85904 0.96577 1.01210 1.17910 1.06854 1.06343 0.50106 0.42911 0.41121 1.13256 0.85913 0.97929 0.86584 1.27327 1.06837 1.01831 0.39039 0.26815 0.34893 1.17422 0.81413 0.71357 0.80486 0.87490 0.95355 0.88548 0.11010 0.32222 0.19179 1.17471 0.81395 0.79526 0.33924 0.87666 0.83186 0.71777 0.03038 0.01933 0.12767 1.17445 0.81423 0.74921 0.61558 0.97409 0.74988 0.84459 0.17755 0.02341 0.10983 1.17446 0.81427 0.74964 0.60269 0.72872 0.97553 0.86150 0.01937 0.18859 0.09960 1.17419 0.81431 0.72711 0.71183 0.93452 0.89508 0.91400 0.20742 0.17493 0.18913 1.17423 0.81436 0.72731 0.67981 0.93740 0.87316 0.90640 0.23364 0.13513 0.17676 1.17423 0.81437 0.72737 0.67563 0.88009 0.93589 0.90078 0.14340 0.23193 0.17178 0.50068 0.19454 0.50043 0.20512 0.51303 0.24479 0.51433 0.26641 0.51245 0.24700 0.51500 0.26775 0.50548 0.23835 0.49757 0.22328 0.50149 0.26165 0.50664 0.28568 0.50856 0.26284 0.50769 0.25208 0.50653 0.28079 0.50887 0.26366 0.50845 0.26003 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P O O O O C C C C C C C H H H H H H H H H H H H H H H 1.296835 -0.499963 -0.534355 -0.622071 -0.204239 -0.844838 0.273170 -0.232821 -0.214384 -0.742511 -0.658200 -0.655482 0.304785 0.294456 0.242173 0.219260 0.240546 0.217252 0.256173 0.279152 0.236867 0.207681 0.228596 0.240234 0.212680 0.227477 0.231527 0.00000 1.00003885e+00 -1.17561053e-01 -8.98551103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5418 -0.2988 -2.2839 3.4302 -75.9618 -75.3299 -86.2009 -5.7833 -1.4594 -6.3747 3.2024 3.8343 -7.0367 -5.7833 -1.4594 -6.3747 53.8206 -50.1463 95.0199 -6.6756 17.2988 55.8929 9.7553 -10.8488 15.8516 10.7114 -2127.9709 -1174.0019 -525.8399 -42.6934 -148.6949 -15.8411 42.1900 -104.9339 50.6021 -538.1036 -493.1046 -285.3836 -1.9521 -19.6450 -18.8073 0 -917.079946 5.098E-9 1.684E-5 2.3809207,2.8507059,-5.2316266,-4.2997677,-1.0850159,-4.7394415 C01 [X(C7H15O4P1)] 1.0000389 -0.1175611 -0.8985511 @ 0.000036421 0.000084075 -0.000055646 -0.000031240 -0.000039653 0.000035068 -0.000010021 -0.000015872 0.000019459 0.000010634 -0.000012294 -0.000002145 -0.000004259 -0.000003721 0.000000414 0.000005149 -0.000020982 0.000030924 0.000006917 0.000016526 0.000004118 0.000011473 -0.000008297 -0.000013388 -0.000012469 0.000026517 -0.000039319 -0.000000054 0.000007155 -0.000007913 0.000004982 0.000003672 0.000000959 0.000011093 -0.000013465 0.000017690 -0.000009491 -0.000003997 0.000001820 -0.000001850 0.000000392 -0.000009256 -0.000002615 -0.000003853 0.000004572 -0.000000902 -0.000000205 0.000001728 -0.000005258 -0.000007903 0.000004379 -0.000005428 -0.000001055 0.000009701 -0.000004873 -0.000004479 0.000007657 -0.000004357 -0.000007346 0.000005952 -0.000000003 -0.000007512 0.000008287 0.000001154 -0.000001770 0.000002103 0.000003362 0.000001552 -0.000000022 0.000003007 0.000001518 0.000001968 0.000003262 0.000004207 -0.000016520 -0.000004265 -0.000000253 -0.000001560 -0.000000368 0.000007043 -0.000011030 179.04626099999996 AuxInfo=1/0/N:11,12,10,8,9,6,7,5,4,2,3,1/E:(1,2)(4,5)(10,11)/CRV:7.3,8.1,9.1,12.4/rA:27P4OOO1O1CC3CCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s2;s3;s7;s8;s9;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000014028 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H15O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.04626099999996 0 1 AuxInfo=1/0/N:11,12,10,8,9,6,7,5,4,2,3,1/E:(1,2)(4,5)(10,11)/CRV:7.3,8.1,9.1,12.4/rA:27P4OOO1O1CC3CCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s2;s3;s7;s8;s9;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23239.inp" -scrdir="/scratch/" chk=000014028-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 000014028 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 31 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000061 0.111652 0.033207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.987206e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.5218327108 158 360 158 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.04626099999996 AuxInfo=1/0/N:11,12,10,8,9,6,7,5,4,2,3,1/E:(1,2)(4,5)(10,11)/CRV:7.3,8.1,9.1,12.4/rA:27P4OOO1O1CC3CCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s2;s3;s7;s8;s9;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.734086 0.000000 1.740121 2.779578 0.000000 1.590460 2.740273 2.835672 0.000000 3.653226 3.583770 4.836053 4.562750 0.000000 1.886739 2.911700 2.748200 2.957925 2.423663 0.000000 2.837102 3.301665 4.133408 3.544093 1.259655 1.532225 0.000000 2.806494 1.497843 3.279978 4.132566 3.565716 3.354031 3.725790 0.000000 2.780643 3.585761 1.496362 3.284907 6.228765 4.165414 5.487019 4.210032 0.000000 3.490478 4.147974 4.978897 3.512118 2.447888 2.590206 1.516153 4.926989 6.154356 0.000000 4.069344 2.412025 4.619077 5.129662 4.490284 4.767966 4.856341 1.525508 5.280001 5.919756 0.000000 4.062600 4.865188 2.417787 4.701499 7.204235 5.065151 6.519920 5.165374 1.525423 7.303099 6.258553 0.000000 2.456112 3.137322 2.760818 3.825985 2.567800 1.100884 2.176409 3.080042 4.257112 3.509291 4.555365 4.915753 0.000000 2.417128 3.818460 2.982714 3.095339 3.249466 1.103436 2.194993 4.380904 4.282575 2.763628 5.819851 5.049099 1.808335 0.000000 3.076378 2.131680 3.689818 4.468679 2.671901 2.955955 3.087141 1.107079 4.875024 4.441734 2.185924 5.752294 2.546867 4.037016 0.000000 3.004689 2.133944 2.838652 4.441532 4.296397 3.611854 4.348745 1.107263 3.662322 5.613166 2.193911 4.368671 3.131270 4.509554 1.810718 0.000000 2.942990 4.007029 2.127456 2.887027 6.548338 4.397054 5.646188 4.920121 1.105831 6.046564 5.969351 2.195991 4.731034 4.331737 5.547190 4.549280 0.000000 3.049519 3.308449 2.129862 3.542653 6.433012 4.658810 5.821214 3.890554 1.106884 6.523627 4.691649 2.192345 4.725889 4.986120 4.751263 3.364674 1.799717 0.000000 4.346158 4.671501 5.919460 4.325356 2.600702 3.521287 2.162327 5.368572 7.083968 1.100100 6.145001 8.284417 4.326746 3.822233 4.820945 6.191474 6.995139 7.349899 0.000000 3.059388 3.837240 4.640800 2.645610 3.216431 2.776137 2.164332 4.906080 5.618529 1.107758 5.859876 6.877578 3.832466 2.882642 4.664444 5.566529 5.365476 5.951308 1.813181 0.000000 4.086609 5.027335 5.361691 4.048459 3.112886 2.928604 2.160562 5.767569 6.543898 1.107677 6.878411 7.562869 3.809574 2.698387 5.232917 6.332905 6.367178 7.067461 1.798487 1.777628 0.000000 4.939962 3.390127 5.289780 6.130047 4.926372 5.402378 5.483162 2.167368 5.987658 6.672286 1.105972 6.778446 4.993974 6.466984 2.533747 2.546694 6.785536 5.415556 6.860816 6.741214 7.590922 0.000000 4.299894 2.661452 4.696604 5.183021 5.408435 5.362382 5.604368 2.177233 5.042069 6.555924 1.103145 6.033032 5.226634 6.343628 3.103743 2.537165 5.709549 4.264166 6.834667 6.326535 7.520383 1.795173 0.000000 4.336226 2.650212 5.236101 5.193077 4.238833 4.934570 4.691304 2.171435 5.960233 5.584512 1.102726 7.077084 4.888845 6.005019 2.520809 3.105105 6.511780 5.405168 5.627112 5.545546 6.617287 1.792391 1.790338 0.000000 4.919294 5.636050 3.393317 5.338915 8.218870 6.084381 7.509908 6.001303 2.166290 8.210741 6.949989 1.105778 5.994216 6.045660 6.689393 5.205749 2.545404 2.540018 9.183677 7.692982 8.482091 7.482245 6.573669 7.778420 0.000000 4.362490 4.889921 2.667222 5.292170 7.145927 5.201070 6.634743 4.862211 2.177848 7.608311 5.903276 1.103347 4.827561 5.334624 5.428752 3.912657 3.110888 2.538011 8.547168 7.304704 7.918558 6.260278 5.719207 6.824733 1.792573 0.000000 4.291100 5.386680 2.666476 4.881095 7.253222 4.972574 6.486122 5.717695 2.175171 7.208924 6.958972 1.103164 4.836187 4.735324 6.137021 4.965358 2.538248 3.106798 8.249124 6.841137 7.307127 7.473395 6.860581 7.728567 1.792391 1.790739 0.000000 C7H15O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.04626099999996 AuxInfo=1/0/N:11,12,10,8,9,6,7,5,4,2,3,1/E:(1,2)(4,5)(10,11)/CRV:7.3,8.1,9.1,12.4/rA:27P4OOO1O1CC3CCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s2;s3;s7;s8;s9;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9300044 0.5356498 0.4114163 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= 5671 NPrTT= 27791 LenC2= 5283 LenP2D= 16965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.05D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -916.553339953350 -916.676158501743 -0.122818548393 -916.660721481481 0.015437020262 -915.977288415253 0.683433066228 -915.977376015604 -0.000087600352 -908.745344801435 7.232031214170 -915.826065932559 -7.080721131125 -915.377503997914 0.448561934646 -917.034075868502 -1.656571870589 -917.009095786286 0.024980082216 -916.980858443165 0.028237343121 -917.077635109415 -0.096776666250 -917.079910544474 -0.002275435059 -917.079936875931 -0.000026331457 -917.079938992595 -0.000002116664 -917.079940013712 -0.000001021117 -917.079940078867 -0.000000065155 -917.079940084021 -0.000000005155 -917.079940084418 -0.000000000397 -917.079940084541 -0.000000000123 -917.079940084559 -0.000000000018 -917.079940085 21 9.132637479670e+02 -3.923644997750e+03 1.210779476988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.56D-15 1.19D-09 XBig12= 1.43D+02 4.19D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.56D-15 1.19D-09 XBig12= 3.56D+01 1.60D+00. 81 vectors produced by pass 2 Test12= 6.56D-15 1.19D-09 XBig12= 8.70D-02 4.33D-02. 81 vectors produced by pass 3 Test12= 6.56D-15 1.19D-09 XBig12= 2.63D-05 6.10D-04. 44 vectors produced by pass 4 Test12= 6.56D-15 1.19D-09 XBig12= 2.05D-09 4.81D-06. 5 vectors produced by pass 5 Test12= 6.56D-15 1.19D-09 XBig12= 1.04D-13 3.29D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 373 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.599 1.905 118.600 -0.882 -6.583 94.424 193.063 16.326 200.857 -7.603 -29.696 185.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1071.900S 2017-04-20T12:40:22.000+02:00 -76.49643 -18.79576 -18.79033 -18.77339 -18.74546 -10.01353 -9.96248 -9.95871 -9.93925 -9.90502 -9.89967 -9.89349 -6.46746 -4.68450 -4.68374 -4.68212 -0.96959 -0.96337 -0.92771 -0.87912 -0.73084 -0.69946 -0.69042 -0.66552 -0.58325 -0.56704 -0.53235 -0.49552 -0.46801 -0.44811 -0.43607 -0.42921 -0.41948 -0.41771 -0.39000 -0.38623 -0.36993 -0.36238 -0.35434 -0.34921 -0.34661 -0.34177 -0.33306 -0.32540 -0.32337 -0.30989 -0.28905 -0.25698 -0.25343 -0.24040 -0.23886 -0.21806 -0.08940 -0.03544 0.00548 0.03575 0.04595 0.07178 0.08028 0.08591 0.09524 0.10659 0.11401 0.11682 0.12519 0.12979 0.14162 0.15982 0.16063 0.16207 0.16870 0.17587 0.17845 0.18071 0.18789 0.18964 0.19281 0.19373 0.23168 0.24745 0.25604 0.26117 0.26573 0.27043 0.27369 0.28014 0.28446 0.29395 0.29736 0.31604 0.33418 0.35521 0.37057 0.38275 0.40706 0.41763 0.42963 0.45005 0.46719 0.48234 0.49660 0.52484 0.55951 0.58900 0.64634 0.66541 0.70114 0.73398 0.74057 0.76223 0.77708 0.80381 0.81318 0.83297 0.84786 0.86306 0.89601 0.91955 0.93959 0.94072 0.95690 0.98144 1.00050 1.03015 1.04537 1.06426 1.06677 1.07713 1.08378 1.08779 1.09426 1.11247 1.13883 1.15556 1.17457 1.24138 1.25973 1.28983 1.51361 1.55347 1.63198 1.71681 4.66099 4.72464 4.76778 6.26192 22.40350 22.47406 22.49316 22.58121 22.60853 22.61150 22.62139 41.44511 41.48095 41.51267 41.53224 166.62942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P O O O O C C C C C C C H H H H H H H H H H H H H H H 1.296578 -0.499942 -0.534394 -0.622002 -0.204275 -0.844948 0.273275 -0.232561 -0.214135 -0.742516 -0.658213 -0.655438 0.304802 0.294484 0.242072 0.219207 0.240482 0.217207 0.256173 0.279144 0.236875 0.207678 0.228594 0.240231 0.212657 0.227460 0.231506 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O O O C C C C C C C 1.296578 -0.499942 -0.534394 -0.622002 -0.204275 -0.245663 0.273275 0.228718 0.243555 0.029676 0.018289 0.016185 0.00000 -9.00791812e-01 9.28464564e-03 -1.00486558e+00 1.32598916e+02 1.90453633e+00 1.18599690e+02 -8.81980795e-01 -6.58315342e+00 9.44241272e+01 -10.7829 -7.6434 0.0015 0.0017 0.0024 4.9990 30.6914 32.3611 50.8805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5999 31.2930 50.5924 61.6847 70.0583 81.1621 96.7459 128.1941 139.6332 145.3404 204.3985 222.1124 238.7218 245.7241 277.1144 289.6704 342.6824 375.9339 392.8341 423.2057 494.8189 554.0858 625.6903 673.2925 713.8378 802.6182 807.6377 819.1495 862.1814 877.1183 878.2641 979.1073 1013.1643 1021.5675 1025.8254 1052.2158 1104.2929 1105.5516 1131.3361 1135.1886 1135.2376 1230.9565 1235.6463 1253.3858 1263.3061 1358.4287 1364.7306 1382.0162 1394.7822 1396.4508 1407.1323 1446.4478 1452.0322 1456.9499 1459.6369 1477.7860 1479.2573 1489.5386 1492.3781 1631.4184 2971.8337 2981.1392 2990.8628 2995.2390 2995.7670 3041.6939 3046.7744 3051.8850 3055.6981 3091.1823 3092.3585 3108.1042 3111.8769 3127.3198 3129.6936 3.0494 3.3954 2.7526 2.9154 3.7580 2.6565 2.7567 3.9806 1.1341 4.1845 3.4226 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