Gaussian 09 GINC-KIMIK2065 CBGUSER 000129866 EM64L-G09RevD.01 5-Jul-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 199.0376609999999 0 1 AuxInfo=1/0/N:11,12,9,13,10,8,7,6,3,4,5,2,1/E:(9,10)/CRV:6.2,8.1,11.1,13.4/rA:24P4OOOO1O1NN2CCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;;s2s7s9;s9;s11;s7s12;s10;s9;s9;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4630.inp" -scrdir="/scratch/" chk=000129866.chk nprocshared=4 mem=3GB #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 000129866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 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 1 1 2 3 4 6 7 7 7 9 9 9 9 10 11 11 11 12 12 12 13 13 2 3 4 5 10 23 24 8 8 10 13 10 11 15 16 14 12 17 18 13 19 20 21 22 1.611 1.6172 1.6171 1.5007 1.4321 0.9809 0.9809 1.2349 1.3128 1.4705 1.4708 1.5367 1.5284 1.0965 1.0969 1.0982 1.5255 1.0969 1.0955 1.5318 1.0971 1.0959 1.0982 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 8 8 10 6 10 10 10 11 11 15 2 2 2 7 7 9 9 9 9 12 12 17 11 11 11 13 13 19 7 7 7 12 12 21 1 1 1 1 1 1 2 3 4 7 7 7 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 13 13 13 13 13 13 3 4 5 4 5 5 10 23 24 10 13 13 7 11 15 16 15 16 16 7 9 14 9 14 14 12 17 18 17 18 18 13 19 20 19 20 20 12 21 22 21 22 22 103.8957 102.3882 115.2746 103.2959 115.3107 114.9814 117.9658 118.9248 118.9297 113.9218 115.2987 112.2941 109.908 111.7133 109.938 109.8982 108.557 109.2067 107.4194 111.464 107.9219 105.4591 112.8265 111.053 107.7614 110.7898 109.6424 109.9412 109.4524 109.9961 106.9383 111.2607 109.5156 109.5931 109.8874 109.6367 106.8445 113.1597 110.6401 109.0542 109.641 108.7415 105.284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 3 4 5 2 4 5 2 3 5 1 1 1 10 13 8 8 8 13 13 13 8 8 8 10 10 10 11 11 11 15 15 15 16 16 16 10 10 10 15 15 15 16 16 16 9 9 9 17 17 17 18 18 18 11 11 11 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 2 2 3 3 3 4 4 4 10 10 10 8 8 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 23 23 23 24 24 24 7 9 14 6 6 2 9 14 2 9 14 12 21 22 12 21 22 2 7 14 2 7 14 2 7 14 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 7 21 22 7 21 22 7 21 22 -67.15 -174.4215 59.9961 176.3968 -77.0114 49.2733 -173.7322 78.5362 -47.9583 -55.5789 179.9999 65.0335 -78.0359 149.9965 158.6504 -79.7324 41.3764 -67.9451 53.6721 174.7809 78.3563 -45.1338 -160.4814 -54.3734 -177.8635 66.7889 70.6341 -52.9652 -175.9276 -49.9528 -173.5521 63.4854 -167.9852 68.4155 -54.5469 51.9685 -68.9444 173.7611 173.3584 52.4455 -64.8491 -69.8117 169.2754 51.9809 -52.2209 69.4588 -173.6376 68.8044 -169.5159 -52.6123 -173.9812 -52.3016 64.6021 53.9013 177.9394 -67.4375 -67.5618 56.4764 171.0995 175.2925 -60.6693 53.9538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 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= 5460 NPrTT= 27333 LenC2= 5122 LenP2D= 17226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.18D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00525 0.00641 0.00669 0.00812 0.00989 0.02052 0.02422 0.02722 0.04004 0.04390 0.04464 0.04798 0.04904 0.04997 0.05550 0.05947 0.06674 0.06901 0.07229 0.07937 0.08003 0.08309 0.08562 0.09226 0.09479 0.10988 0.11981 0.12041 0.13272 0.13521 0.14666 0.15674 0.16407 0.17328 0.18555 0.21508 0.22215 0.25127 0.25617 0.27879 0.28809 0.29154 0.29687 0.33748 0.33872 0.33926 0.34000 0.34010 0.34033 0.34114 0.34162 0.34211 0.34662 0.35102 0.38588 0.39976 0.42120 0.44155 0.48619 0.51193 0.55186 0.61898 0.70863 0.89756 1.42658 RFO step: Lambda=-3.49094264D-07. 1 2 3 0.00171372 0.00000320 0.00000000 0.00000120 0.00000015 0.00000015 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 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 D59 D60 D61 D62 3.32891 3.20115 3.23626 2.99318 2.78380 1.94254 1.87304 2.46224 2.59067 2.81487 2.80677 2.90321 2.91666 2.08534 2.09356 2.08847 2.92169 2.09039 2.08754 2.91204 2.09248 2.08840 2.08284 2.09239 1.81931 1.74865 1.98032 1.76259 2.09679 2.01078 2.09343 2.02475 1.97620 2.17979 2.00976 2.08633 2.02648 1.96677 1.86938 1.88128 1.94453 1.91816 1.88036 1.91002 1.87791 1.93101 1.93009 1.87408 1.94107 1.92312 1.91010 1.91197 1.91923 1.92542 1.87330 1.92620 1.92111 1.93362 1.91605 1.89155 1.87439 1.93894 1.86292 1.87699 1.96977 1.91805 1.89388 -0.15291 -1.97167 2.15862 0.94459 2.75282 -1.29791 -2.35324 2.06547 -0.22176 -1.56067 2.62457 0.50092 -0.05188 2.95897 1.74217 -2.47528 -0.35463 -1.26337 0.80236 2.92302 2.41859 0.26448 -1.76501 -0.84622 -3.00033 1.25337 1.23812 -0.84708 -2.92769 -0.90632 -2.99153 1.21105 -2.92550 1.27248 -0.80813 0.98673 -1.12570 3.10806 3.08856 0.97613 -1.07330 -1.11174 3.05901 1.00958 -1.00614 1.11145 -3.10125 1.10083 -3.06477 -0.99428 -3.11944 -1.00185 1.06864 0.91233 3.00395 -1.16276 -1.20826 0.88335 2.99983 3.03259 -1.15898 0.95750 0.00005 -0.00003 0.00003 -0.00002 0.00005 0.00010 0.00001 -0.00006 0.00005 0.00009 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00005 -0.00001 -0.00007 0.00000 -0.00002 0.00044 0.00006 -0.00001 0.00015 -0.00012 -0.00002 0.00011 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00009 0.00003 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00009 -0.00004 0.00002 0.00006 0.00003 -0.00005 0.00006 -0.00005 0.00001 -0.00012 -0.00007 -0.00003 0.00004 0.00005 0.00010 0.00001 0.00000 0.00008 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00010 0.00011 -0.00003 0.00002 0.00011 0.00001 0.00002 -0.00005 -0.00001 0.00005 0.00004 -0.00003 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00015 0.00001 -0.00002 0.00007 -0.00003 -0.00014 0.00032 0.00026 -0.00002 0.00008 -0.00009 -0.00001 0.00006 0.00006 0.00004 -0.00004 0.00001 -0.00007 0.00000 -0.00024 0.00023 0.00002 0.00006 0.00002 -0.00009 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00004 0.00002 -0.00003 0.00005 0.00001 0.00000 0.00005 -0.00002 0.00000 0.00001 -0.00008 0.00003 0.00349 0.00338 0.00356 -0.00144 -0.00137 -0.00153 -0.00146 -0.00163 -0.00155 -0.00314 -0.00321 -0.00325 0.00042 0.00016 -0.00072 -0.00056 -0.00063 -0.00045 -0.00028 -0.00035 0.00037 0.00033 0.00031 0.00013 0.00009 0.00007 0.00003 0.00016 0.00015 -0.00004 0.00008 0.00008 -0.00004 0.00008 0.00008 0.00001 0.00001 -0.00002 0.00011 0.00011 0.00008 0.00007 0.00007 0.00004 -0.00012 -0.00008 -0.00009 -0.00013 -0.00009 -0.00010 -0.00009 -0.00004 -0.00006 0.00010 0.00012 0.00011 0.00007 0.00010 0.00009 0.00004 0.00006 0.00005 -0.00015 0.00003 0.00005 -0.00003 0.00002 0.00000 0.00002 -0.00006 0.00007 -0.00007 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00010 0.00006 -0.00020 0.00002 -0.00003 0.00018 0.00018 -0.00011 -0.00002 0.00001 0.00003 -0.00004 0.00004 -0.00007 -0.00003 0.00003 0.00002 0.00002 0.00013 -0.00010 -0.00001 -0.00006 0.00006 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00007 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00003 0.00001 -0.00005 0.00002 -0.00011 0.00006 0.00000 -0.00031 -0.00025 -0.00046 0.00056 0.00054 0.00069 0.00035 0.00041 0.00049 -0.00034 -0.00023 0.00029 0.00021 0.00019 0.00018 0.00010 0.00008 -0.00029 -0.00030 -0.00035 -0.00020 -0.00021 -0.00026 0.00010 0.00003 0.00001 0.00009 0.00002 0.00000 0.00012 0.00006 0.00003 -0.00004 -0.00004 -0.00002 -0.00008 -0.00009 -0.00006 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00004 0.00004 0.00002 0.00007 0.00001 -0.00001 0.00004 0.00009 0.00011 0.00011 0.00011 0.00013 0.00013 0.00009 0.00011 0.00011 -0.00016 -0.00007 0.00017 -0.00005 0.00005 0.00011 0.00002 -0.00004 0.00002 -0.00008 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00020 0.00010 0.00005 -0.00013 -0.00001 -0.00018 0.00050 0.00044 -0.00013 0.00005 -0.00008 0.00001 0.00002 0.00009 -0.00003 -0.00007 0.00004 -0.00005 0.00002 -0.00011 0.00012 0.00001 0.00000 0.00008 -0.00011 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00011 0.00003 0.00001 0.00007 0.00000 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00012 0.00005 0.00338 0.00343 0.00356 -0.00174 -0.00162 -0.00199 -0.00089 -0.00110 -0.00086 -0.00279 -0.00280 -0.00276 0.00008 -0.00007 -0.00043 -0.00035 -0.00043 -0.00027 -0.00018 -0.00026 0.00008 0.00003 -0.00004 -0.00006 -0.00011 -0.00019 0.00013 0.00019 0.00016 0.00004 0.00011 0.00008 0.00007 0.00014 0.00011 -0.00003 -0.00003 -0.00004 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 -0.00011 -0.00008 -0.00005 -0.00010 -0.00007 -0.00004 -0.00008 -0.00005 -0.00002 0.00019 0.00023 0.00022 0.00018 0.00022 0.00021 0.00013 0.00018 0.00017 3.32875 3.20108 3.23643 2.99313 2.78385 1.94265 1.87306 2.46220 2.59070 2.81479 2.80678 2.90321 2.91664 2.08533 2.09356 2.08846 2.92168 2.09039 2.08754 2.91201 2.09247 2.08841 2.08283 2.09240 1.81951 1.74875 1.98037 1.76246 2.09678 2.01060 2.09393 2.02519 1.97607 2.17985 2.00968 2.08634 2.02651 1.96686 1.86935 1.88121 1.94456 1.91811 1.88038 1.90991 1.87803 1.93103 1.93009 1.87415 1.94096 1.92309 1.91013 1.91194 1.91923 1.92544 1.87331 1.92609 1.92114 1.93363 1.91611 1.89155 1.87439 1.93896 1.86293 1.87702 1.96980 1.91793 1.89393 -0.14953 -1.96823 2.16218 0.94285 2.75120 -1.29990 -2.35413 2.06437 -0.22262 -1.56346 2.62177 0.49816 -0.05180 2.95890 1.74173 -2.47564 -0.35506 -1.26364 0.80218 2.92276 2.41867 0.26451 -1.76505 -0.84628 -3.00044 1.25318 1.23825 -0.84689 -2.92753 -0.90628 -2.99142 1.21113 -2.92543 1.27262 -0.80802 0.98671 -1.12573 3.10802 3.08858 0.97615 -1.07329 -1.11170 3.05905 1.00961 -1.00625 1.11137 -3.10130 1.10073 -3.06484 -0.99432 -3.11952 -1.00190 1.06862 0.91252 3.00418 -1.16254 -1.20809 0.88357 3.00004 3.03272 -1.15880 0.95767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000437 0.000055 0.008163 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.191363e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 4 6 7 7 7 9 9 9 9 10 11 11 11 12 12 12 13 13 2 3 4 5 10 23 24 8 8 10 13 10 11 15 16 14 12 17 18 13 19 20 21 22 1.7616 1.694 1.7126 1.5839 1.4731 1.0279 0.9912 1.303 1.3709 1.4896 1.4853 1.5363 1.5434 1.1035 1.1079 1.1052 1.5461 1.1062 1.1047 1.541 1.1073 1.1051 1.1022 1.1072 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 2 2 2 3 3 4 1 1 1 8 8 10 6 10 10 10 11 11 15 2 2 2 7 7 9 9 9 9 12 12 17 11 11 11 13 13 19 7 7 7 12 12 21 1 1 1 1 1 1 2 3 4 7 7 7 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 13 13 13 13 13 13 3 4 5 4 5 5 10 23 24 10 13 13 7 11 15 16 15 16 16 7 9 14 9 14 14 12 17 18 17 18 18 13 19 20 19 20 20 12 21 22 21 22 22 104.2389 100.1901 113.4642 100.9888 120.1374 115.209 119.945 116.0098 113.2277 124.893 115.151 119.5379 116.109 112.6875 107.1076 107.7892 111.4131 109.9026 107.7369 109.4361 107.5963 110.6388 110.586 107.3767 111.2149 110.1869 109.4408 109.5475 109.964 110.3185 107.3324 110.3632 110.0714 110.7883 109.7813 108.3776 107.3945 111.093 106.7374 107.5436 112.8595 109.8961 108.5112 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D59 D60 D61 3 4 5 2 4 5 2 3 5 1 1 1 10 13 8 8 8 13 13 13 8 8 8 10 10 10 11 11 11 15 15 15 16 16 16 10 10 10 15 15 15 16 16 16 9 9 9 17 17 17 18 18 18 11 11 11 19 19 19 20 20 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 2 2 3 3 3 4 4 4 10 10 10 8 8 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 23 23 23 24 24 24 7 9 14 6 6 2 9 14 2 9 14 12 21 22 12 21 22 2 7 14 2 7 14 2 7 14 12 17 18 12 17 18 12 17 18 13 19 20 13 19 20 13 19 20 7 21 22 7 21 22 7 21 -8.7612 -112.9681 123.6799 54.1213 157.725 -74.365 -134.8307 118.3426 -12.7062 -89.4198 150.3767 28.7005 -2.9726 169.5366 99.8187 -141.8234 -20.3185 -72.3859 45.972 167.4768 138.5749 15.1536 -101.1276 -48.4848 -171.9061 71.8127 70.9392 -48.5343 -167.7443 -51.9283 -171.4018 69.3883 -167.6189 72.9077 -46.3023 56.5357 -64.4978 178.0785 176.9615 55.9279 -61.4958 -63.6979 175.2685 57.8448 -57.6476 63.6813 -177.6886 63.0726 -175.5984 -56.9683 -178.7307 -57.4018 61.2284 52.2726 172.1136 -66.6212 -69.2285 50.6125 171.8777 173.7546 -66.4045 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.0376609999999 AuxInfo=1/0/N:11,12,9,13,10,8,7,6,3,4,5,2,1/E:(9,10)/CRV:6.2,8.1,11.1,13.4/rA:24P4OOOO1O1NN2CCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;;s2s7s9;s9;s11;s7s12;s10;s9;s9;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.611042 0.000000 1.617196 2.542079 0.000000 1.617055 2.515572 2.536341 0.000000 1.500712 2.629089 2.634887 2.629970 0.000000 4.049713 3.886667 3.980792 5.661420 3.804343 0.000000 3.020811 2.398832 3.725763 4.470201 2.871061 2.086251 0.000000 4.080747 3.546868 4.416511 5.624884 3.836821 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109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74215 1.22747 0.95168 1.02923 1.04664 0.06949 1.83165 1.83067 1.83343 0.16500 0.16561 0.16466 0.58266 0.56917 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2.418520 3.558136 4.855188 4.205985 2.269216 0.000000 3.906724 3.371441 3.494873 5.413893 4.421305 1.302962 1.370925 0.000000 4.036799 2.428729 4.313904 4.547129 5.202863 4.145804 2.487639 3.714026 0.000000 2.804282 1.473126 2.944729 3.740188 3.947065 2.797597 1.489563 2.536643 1.536315 0.000000 4.814379 3.055204 5.434445 5.436524 5.639635 5.029765 2.897157 4.242360 1.543429 2.563513 0.000000 5.335200 3.706762 5.799893 6.335141 5.923877 4.705552 2.495613 3.627692 2.533672 2.995470 1.546090 0.000000 4.461485 3.141367 4.875996 5.774998 4.827924 3.592196 1.485281 2.411699 2.963709 2.570273 2.534382 1.540983 0.000000 2.854593 2.130539 2.376865 3.662420 4.194338 2.387515 2.103210 2.632969 2.193280 1.105169 3.516435 3.927313 3.457664 0.000000 4.018195 2.564474 4.392409 4.093095 5.312388 4.815060 3.413489 4.590856 1.103513 2.139026 2.200807 3.505447 3.957746 2.553476 0.000000 4.832566 3.370638 4.767464 5.355796 6.064995 4.208892 2.818787 3.825435 1.107863 2.151189 2.184882 2.806039 3.376196 2.418032 1.786054 0.000000 4.472031 2.765050 5.418151 5.017179 5.114382 5.381679 3.263729 4.622305 2.177689 2.845157 1.106188 2.186759 2.803429 3.887852 2.509906 3.094736 0.000000 5.780071 4.026531 6.373689 6.205937 6.663291 5.992619 3.916060 5.223885 2.177943 3.510040 1.104680 2.190168 3.497625 4.342725 2.545954 2.501896 1.781028 0.000000 5.996785 4.414648 6.188710 6.989345 6.714870 4.779448 2.825881 3.737836 2.808824 3.388764 2.188963 1.107293 2.180749 4.104760 3.830787 2.626601 3.102651 2.515676 0.000000 6.100087 4.487352 6.730976 7.095655 6.494596 5.643341 3.432955 4.482292 3.501777 4.000922 2.196490 1.105136 2.160969 4.985762 4.363572 3.823165 2.518183 2.549820 1.782997 0.000000 5.221874 4.103638 5.460854 6.665862 5.430509 3.711445 2.088968 2.411506 3.929095 3.455248 3.512067 2.215640 1.102190 4.175065 4.972044 4.145310 3.847819 4.368379 2.503593 2.578735 0.000000 4.135341 2.926636 4.894682 5.455304 4.215054 4.055347 2.103212 2.988036 3.416754 2.908579 2.831641 2.182188 1.107245 3.888396 4.232546 4.091417 2.649704 3.834751 3.094075 2.462260 1.793249 0.000000 2.335264 2.926820 1.027948 3.558231 3.269767 1.638926 2.971043 2.618696 4.189630 2.731066 5.269817 5.384493 4.359194 2.122327 4.509190 4.496523 5.399664 6.239939 5.662962 6.337882 4.791242 4.533692 0.000000 2.292194 3.448932 3.304580 0.991170 2.838030 5.741130 5.667341 6.174427 5.462305 4.647616 6.234484 7.119631 6.502610 4.615710 4.993493 6.314191 5.698231 7.001127 7.840863 7.806875 7.370774 6.058595 4.266073 0.000000 1.0682252 0.5106708 0.4258313 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= 158 158 159 159 159 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 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 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= 5460 NPrTT= 27333 LenC2= 5070 LenP2D= 16931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.28D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1022.41981443050 -1022.54708338022 -0.127268949716 -1022.57213024745 -0.025046867234 -1020.49095711263 2.081173134829 -1022.84563970633 -2.354682593704 -1022.79599129170 0.049648414633 -1022.85730715514 -0.061315863448 -1022.93701504111 -0.079707885961 -1022.95595330015 -0.018938259041 -1022.95736885311 -0.001415552959 -1022.95751543940 -0.000146586293 -1022.95751970173 -0.000004262334 -1022.95762679059 -0.000107088856 -1022.95762668855 0.000000102035 -1022.95762706532 -0.000000376770 -1022.95762707532 -0.000000010001 -1022.95762713796 -0.000000062631 -1022.95762714140 -0.000000003444 -1022.95762714204 -0.000000000640 -1022.95762714203 0.000000000006 -1022.95762714204 -0.000000000002 -1022.95762714 21 1.020570415691e+03 -4.535623245564e+03 1.429737739000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.16887927e-01 -1.16178833e+00 -2.03566315e-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 15 8 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010957378 -0.000593134 0.002002683 -0.021245080 -0.042937832 -0.015377073 0.016460791 0.027922384 -0.048840500 0.028333006 -0.049672596 0.000185435 -0.007704701 0.045114542 0.078433444 0.028273909 0.061107232 -0.050851103 0.022818471 -0.097758589 0.023232153 -0.063702263 0.047992500 0.030122917 0.000231915 -0.010183851 0.005174365 0.001629969 0.004160643 -0.031350521 -0.000189783 -0.003919298 0.001295321 -0.005991591 -0.001673401 0.001113098 -0.015259778 -0.008396368 0.010548405 -0.002738141 0.012634398 0.000776477 0.006081208 0.000769556 -0.004683471 -0.001174881 0.008209770 -0.001835823 0.004871255 -0.004245686 0.001297184 -0.004558579 -0.003741053 -0.002989157 -0.004542482 0.005623468 -0.001321789 -0.002118355 -0.002529727 0.006096877 0.001677517 0.007490017 -0.002217992 0.007856743 0.000885369 -0.002249248 -0.000549522 0.005831751 -0.002211203 0.000582993 -0.002090097 0.003649518 0.097758589 0.024971077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1023.05685416017 -1023.05693983707 -0.000085676903 -1023.05693935129 0.000000485783 -1023.05694075698 -0.000001405687 -1023.05717022457 -0.000229467596 -1023.05716785051 0.000002374069 -1023.05717096248 -0.000003111974 -1023.05717141780 -0.000000455319 -1023.05717156087 -0.000000143075 -1023.05717156757 -0.000000006692 -1023.05717156880 -0.000000001233 -1023.05717156889 -0.000000000089 -1023.05717156890 -0.000000000014 -1023.05717156890 0.000000000001 -1023.05717157 14 1.019038298819e+03 -4.459703911347e+03 1.392453541532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 -76.534739 -18.815830 -18.813715 -18.806868 -18.793518 -18.758471 -14.147953 -14.106145 -10.030737 -9.967392 -9.932341 -9.928939 -9.922124 -6.502926 -4.719383 -4.719197 -4.718763 -1.074053 -1.001655 -0.961707 -0.942714 -0.907176 -0.890809 -0.772674 -0.731102 -0.689554 -0.618478 -0.605164 -0.586943 -0.540453 -0.515286 -0.496372 -0.480850 -0.465164 -0.446329 -0.437739 -0.417719 -0.413524 -0.403623 -0.393635 -0.374298 -0.364635 -0.354086 -0.339784 -0.333059 -0.321543 -0.318372 -0.311947 -0.303251 -0.293627 -0.288744 -0.265225 -0.252872 -0.250509 -0.227325 -0.134750 -0.068213 0.003461 0.008464 0.050251 0.052137 0.060989 0.071170 0.082710 0.094846 0.098703 0.103282 0.104461 0.115360 0.125044 0.132177 0.140468 0.148147 0.163774 0.170176 0.177694 0.191133 0.199779 0.208447 0.238417 0.256879 0.264693 0.277846 0.292057 0.305366 0.313178 0.340010 0.360975 0.366606 0.382839 0.387170 0.394772 0.404988 0.430045 0.435719 0.446025 0.455445 0.472012 0.492401 0.505435 0.518082 0.537480 0.585317 0.609758 0.620411 0.642710 0.658067 0.669488 0.683196 0.728668 0.742366 0.765117 0.775008 0.803900 0.822732 0.836126 0.849917 0.869913 0.884610 0.897839 0.919848 0.948473 0.961381 0.986311 1.006730 1.035318 1.066184 1.084931 1.094204 1.105409 1.123893 1.142887 1.159915 1.185353 1.207147 1.282614 1.378704 1.397476 1.439703 1.472674 1.576729 1.612997 1.785846 4.575356 4.604571 4.679981 6.149161 22.413023 22.515417 22.560768 22.628488 22.635441 31.260492 31.425999 41.391047 41.428272 41.443355 41.475579 41.543718 166.489875 106.133802 29.117221 29.117158 29.117606 29.116574 29.118747 22.049470 22.044629 15.960401 15.957597 15.956486 15.957766 15.958013 15.610805 14.679768 14.678005 14.673920 2.403159 2.478085 2.559410 2.708334 2.431562 2.856191 1.613976 1.616017 1.937435 1.512824 2.271277 1.639408 1.773224 1.450736 1.895505 2.097795 1.455892 1.445437 1.474466 1.289955 1.827058 1.436015 1.933110 2.012838 1.409910 1.969596 1.853014 1.695957 1.846334 1.395603 1.860087 2.151967 2.193236 2.306779 2.195990 2.351357 2.361080 2.560564 2.502333 3.428168 2.662106 2.694540 2.017135 2.169025 1.462946 1.547950 2.015998 1.474764 2.201426 1.709098 1.580905 2.003893 1.865700 1.602773 1.643582 1.375078 1.378485 1.331449 1.429299 1.946951 1.242055 1.803777 1.778321 2.053577 1.473621 1.414464 1.725691 1.940611 1.940022 2.676638 1.852191 1.941100 2.453550 1.944519 2.456094 2.535807 2.268039 2.239029 2.670431 2.247705 2.330552 2.101346 2.118367 2.141293 2.652963 2.155555 2.474307 2.451957 2.300787 2.443155 2.188570 2.481791 2.599012 2.731123 2.418272 2.803558 2.646658 2.693715 2.768283 2.805481 2.755322 2.834668 2.823468 2.904253 2.783687 3.035831 3.081024 2.968984 2.900258 2.798485 2.759036 2.755323 2.948333 2.797527 2.872344 2.948241 3.501497 2.910714 3.026814 3.688663 4.016266 3.850328 4.785578 4.788413 4.909114 5.268890 11.458244 11.479961 11.510775 25.386482 57.412610 57.410698 57.401294 57.388073 57.372842 80.093361 80.057938 105.856574 105.851808 105.850642 105.848839 105.843756 431.351938 1.019038298819D+03 PT4158.500S Wed Jul 5 01:59:48 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P O O O O O N N C C C C C H H H H H H H H H H H 1.386102 -0.523235 -0.678607 -0.669063 -0.579692 -0.207576 -0.019644 0.034364 -0.418611 -0.101939 -0.412680 -0.396568 -0.414364 0.313680 0.239609 0.226424 0.228981 0.228012 0.228615 0.214678 0.251538 0.247869 0.409953 0.412152 0.00000 -18.75847 -14.14795 -14.10615 -10.03074 -9.96739 -9.93234 -9.92894 -9.92212 -6.50293 -4.71938 -4.71920 -4.71876 -1.07405 -1.00165 -0.96171 -0.94271 -0.90718 -0.89081 -0.77267 -0.73110 -0.68955 -0.61848 -0.60516 -0.58694 -0.54045 -0.51529 -0.49637 -0.48085 -0.46516 -0.44633 -0.43774 -0.41772 -0.41352 -0.40362 -0.39364 -0.37430 -0.36464 -0.35409 -0.33978 -0.33306 -0.32154 -0.31837 -0.31195 -0.30325 -0.29363 -0.28874 -0.26523 -0.25287 -0.25051 -0.22733 -0.13475 -0.06821 0.00346 0.00846 0.05025 0.05214 0.06099 0.07117 0.08271 0.09485 0.09870 0.10328 0.10446 0.11536 0.12504 0.13218 0.14047 0.14815 0.16377 0.17018 0.17769 0.19113 0.19978 0.20845 0.23842 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74226 1.22732 0.95375 1.02774 1.05315 0.20913 1.82863 1.82844 1.83126 0.16587 0.16614 0.16446 0.53881 0.53545 0.58220 0.31430 0.30576 0.16674 1.13247 0.85930 0.94163 0.95520 0.97877 1.17037 1.24224 0.30421 0.43975 0.46036 1.13236 0.85946 0.93820 0.95461 1.19894 1.07061 1.16982 0.48683 0.34899 0.50699 1.13238 0.85947 0.94252 0.94805 1.08016 1.17987 1.17478 0.34722 0.48705 0.50031 1.13276 0.85900 0.97180 0.99611 1.15998 1.19026 0.95473 0.47608 0.49244 0.34586 1.13264 0.85905 0.97677 0.93532 0.98500 1.27983 1.05981 0.27480 0.46227 0.34970 1.15945 0.83074 0.85258 0.68830 1.05269 0.91873 1.03005 0.24753 0.02691 0.23555 1.16054 0.82954 0.96760 0.84010 0.89440 0.88740 0.89105 0.14199 0.11213 0.18479 1.17426 0.81421 0.72524 0.64224 0.89485 0.88462 0.89507 0.11447 0.11506 0.14158 1.17449 0.81406 0.75049 0.59425 0.80365 0.86491 0.84721 0.06285 0.14402 0.08356 1.17427 0.81430 0.72284 0.63012 0.89550 0.88620 0.88481 0.14325 0.14025 0.12506 1.17427 0.81429 0.72414 0.62348 0.88374 0.87370 0.90964 0.12745 0.08367 0.16276 1.17431 0.81423 0.73800 0.63427 0.86150 0.93705 0.84265 0.11331 0.14521 0.10145 0.50804 0.17962 0.50832 0.24206 0.51012 0.27809 0.51054 0.25436 0.51400 0.25105 0.51209 0.27396 0.51171 0.26707 0.50977 0.23783 0.50832 0.23753 0.43276 0.16627 0.46766 0.13135 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 P O O O O O N N C C C C C H H H H H H H H H H H 1.358580 -0.484306 -0.666825 -0.651820 -0.579019 -0.315196 -0.042554 0.090469 -0.401591 -0.139494 -0.416587 -0.377144 -0.361982 0.312339 0.249613 0.211793 0.235099 0.234947 0.213955 0.221221 0.252396 0.254145 0.400968 0.400994 0.00000 -1.98076628e+00 -1.32542953e+00 -3.93904614e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0346 -3.3689 -1.0012 6.1400 -78.4035 -91.0281 -88.9671 -2.8482 -3.5014 -0.1855 7.7294 -4.8952 -2.8342 -2.8482 -3.5014 -0.1855 -71.1597 -11.0469 -24.5665 -25.4040 -30.5572 -7.0776 -64.7772 5.6223 -3.3130 -2.4766 -1957.0600 -947.9571 -454.1282 -207.0166 -9.2889 -51.6755 -28.3902 -9.9181 -27.9492 -470.5279 -523.1367 -219.0115 -16.8806 21.8307 -11.7927 0 -1023.0571716 3.149E-9 3.326E-5 5.7466279,-3.6394701,-2.1071578,-2.117591,-2.6031844,-0.1379054 C01 [X(C5H11N2O5P1)] -1.9807663 -1.3254295 -0.3939046 @ -0.000025731 0.000017547 0.000035362 0.000004934 0.000025167 -0.000027339 0.000115540 -0.000159773 -0.000031087 0.000010761 -0.000036627 -0.000036563 0.000025078 -0.000013807 -0.000040709 -0.000069363 0.000019797 -0.000012338 0.000001883 -0.000014733 -0.000006726 0.000013070 0.000040185 -0.000036110 -0.000016861 -0.000009457 0.000023234 0.000008018 -0.000029893 0.000010762 0.000002095 0.000004234 0.000021752 -0.000012828 0.000027602 0.000014389 0.000010946 0.000032209 -0.000006287 -0.000005254 -0.000029602 -0.000017670 -0.000011490 -0.000014979 0.000018929 -0.000010761 -0.000010029 0.000015989 -0.000009055 0.000010360 0.000026374 -0.000011318 0.000005580 0.000030334 0.000000829 0.000010524 0.000014036 0.000001644 0.000031414 0.000024050 0.000015374 0.000027350 -0.000004362 0.000007840 0.000013950 0.000001192 -0.000040856 0.000081503 -0.000025566 -0.000004497 -0.000028523 0.000008356 199.0376609999999 AuxInfo=1/0/N:11,12,9,13,10,8,7,6,3,4,5,2,1/E:(9,10)/CRV:6.2,8.1,11.1,13.4/rA:24P4OOOO1O1NN2CCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;;s2s7s9;s9;s11;s7s12;s10;s9;s9;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000129866 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C5H11N2O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.0376609999999 0 1 AuxInfo=1/0/N:11,12,9,13,10,8,7,6,3,4,5,2,1/E:(9,10)/CRV:6.2,8.1,11.1,13.4/rA:24P4OOOO1O1NN2CCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;;s2s7s9;s9;s11;s7s12;s10;s9;s9;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5895.inp" -scrdir="/scratch/" chk=000129866-Freq.chk nprocshared=4 mem=3GB #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 000129866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 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| 0.000435 0.000143 0.085843 0.029051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.853985e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.1549190100 160 368 160 55 55 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 0 199.0376609999999 AuxInfo=1/0/N:11,12,9,13,10,8,7,6,3,4,5,2,1/E:(9,10)/CRV:6.2,8.1,11.1,13.4/rA:24P4OOOO1O1NN2CCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;;s2s7s9;s9;s11;s7s12;s10;s9;s9;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.761584 0.000000 1.693976 2.727764 0.000000 1.712555 2.665232 2.628379 0.000000 1.583923 2.798925 2.841238 2.784299 0.000000 3.581459 3.537516 2.648601 4.988354 4.265258 0.000000 3.517302 2.418521 3.558136 4.855189 4.205984 2.269216 0.000000 3.906723 3.371440 3.494873 5.413893 4.421304 1.302961 1.370924 0.000000 4.036798 2.428728 4.313903 4.547129 5.202862 4.145803 2.487639 3.714026 0.000000 2.804282 1.473126 2.944729 3.740188 3.947065 2.797597 1.489564 2.536643 1.536314 0.000000 4.814378 3.055204 5.434445 5.436524 5.639635 5.029765 2.897158 4.242359 1.543429 2.563512 0.000000 5.335200 3.706762 5.799893 6.335142 5.923877 4.705552 2.495613 3.627692 2.533673 2.995470 1.546090 0.000000 4.461485 3.141367 4.875996 5.774998 4.827925 3.592196 1.485281 2.411699 2.963709 2.570273 2.534383 1.540983 0.000000 2.854593 2.130539 2.376864 3.662421 4.194338 2.387515 2.103211 2.632968 2.193281 1.105170 3.516435 3.927313 3.457665 0.000000 4.018196 2.564474 4.392409 4.093095 5.312388 4.815060 3.413489 4.590856 1.103513 2.139026 2.200806 3.505448 3.957746 2.553477 0.000000 4.832566 3.370638 4.767464 5.355796 6.064994 4.208892 2.818788 3.825435 1.107863 2.151189 2.184882 2.806040 3.376197 2.418032 1.786053 0.000000 4.472032 2.765050 5.418151 5.017179 5.114382 5.381679 3.263730 4.622305 2.177689 2.845157 1.106188 2.186759 2.803429 3.887853 2.509907 3.094737 0.000000 5.780070 4.026531 6.373689 6.205937 6.663290 5.992618 3.916060 5.223885 2.177943 3.510039 1.104679 2.190168 3.497625 4.342725 2.545953 2.501897 1.781028 0.000000 5.996786 4.414648 6.188710 6.989346 6.714870 4.779448 2.825882 3.737836 2.808825 3.388764 2.188964 1.107293 2.180750 4.104761 3.830787 2.626602 3.102652 2.515676 0.000000 6.100087 4.487352 6.730976 7.095655 6.494595 5.643341 3.432955 4.482292 3.501777 4.000921 2.196490 1.105136 2.160969 4.985763 4.363572 3.823166 2.518183 2.549820 1.782997 0.000000 5.221875 4.103639 5.460855 6.665863 5.430509 3.711445 2.088968 2.411507 3.929095 3.455248 3.512068 2.215640 1.102190 4.175066 4.972045 4.145311 3.847819 4.368380 2.503594 2.578736 0.000000 4.135341 2.926636 4.894682 5.455304 4.215054 4.055346 2.103212 2.988036 3.416753 2.908579 2.831640 2.182187 1.107245 3.888396 4.232546 4.091417 2.649704 3.834750 3.094075 2.462259 1.793249 0.000000 2.335264 2.926820 1.027948 3.558231 3.269768 1.638926 2.971043 2.618696 4.189629 2.731066 5.269816 5.384493 4.359194 2.122326 4.509190 4.496523 5.399664 6.239939 5.662962 6.337881 4.791242 4.533692 0.000000 2.292194 3.448932 3.304580 0.991170 2.838030 5.741130 5.667341 6.174427 5.462304 4.647616 6.234484 7.119632 6.502611 4.615710 4.993493 6.314190 5.698231 7.001127 7.840863 7.806874 7.370774 6.058595 4.266073 0.000000 C5H11N2O5P 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 0 199.0376609999999 AuxInfo=1/0/N:11,12,9,13,10,8,7,6,3,4,5,2,1/E:(9,10)/CRV:6.2,8.1,11.1,13.4/rA:24P4OOOO1O1NN2CCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;;s2s7s9;s9;s11;s7s12;s10;s9;s9;s11;s11;s12;s12;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0682252 0.5106709 0.4258313 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= 5460 NPrTT= 27333 LenC2= 5070 LenP2D= 16931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.28D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1022.49931185945 -1022.55885478245 -0.059542922994 -1020.83183640644 1.727018376005 -1022.76576503215 -1.933928625711 -1023.00459699658 -0.238831964431 -1022.99723005839 0.007366938190 -1023.01062615685 -0.013396098460 -1023.05629657711 -0.045670420257 -1023.05706202599 -0.000765448877 -1023.05724265126 -0.000180625274 -1023.05725340572 -0.000010754464 -1023.05725728230 -0.000003876581 -1023.05726153810 -0.000004255800 -1023.05726459132 -0.000003053215 -1023.05712747391 0.000137117408 -1023.05712847243 -0.000000998515 -1023.05712812935 0.000000343076 -1023.05712854162 -0.000000412266 -1023.05712860631 -0.000000064691 -1023.05712861228 -0.000000005976 -1023.05712861357 -0.000000001284 -1023.05712861381 -0.000000000239 -1023.05712861379 0.000000000015 -1023.05712861379 -0.000000000001 -1023.05712861 24 1.019038536856e+03 -4.459704426433e+03 1.392453841953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047401. 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= 12880 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= 7.70D-15 1.33D-09 XBig12= 1.86D+02 7.68D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.70D-15 1.33D-09 XBig12= 1.13D+02 3.17D+00. 72 vectors produced by pass 2 Test12= 7.70D-15 1.33D-09 XBig12= 3.36D-01 9.86D-02. 72 vectors produced by pass 3 Test12= 7.70D-15 1.33D-09 XBig12= 3.24D-04 1.44D-03. 48 vectors produced by pass 4 Test12= 7.70D-15 1.33D-09 XBig12= 4.40D-08 1.65D-05. 7 vectors produced by pass 5 Test12= 7.70D-15 1.33D-09 XBig12= 4.69D-12 2.66D-07. 3 vectors produced by pass 6 Test12= 7.70D-15 1.33D-09 XBig12= 1.08D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 346 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.820 3.631 106.500 -2.156 -0.534 91.216 198.149 28.507 218.224 -11.909 -14.806 188.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT950.800S Wed Jul 5 02:04:02 2017 -76.53474 -18.81582 -18.81372 -18.80686 -18.79352 -18.75846 -14.14793 -14.10613 -10.03073 -9.96739 -9.93235 -9.92894 -9.92212 -6.50293 -4.71938 -4.71920 -4.71876 -1.07404 -1.00166 -0.96171 -0.94271 -0.90717 -0.89080 -0.77267 -0.73110 -0.68955 -0.61848 -0.60516 -0.58694 -0.54045 -0.51528 -0.49637 -0.48085 -0.46516 -0.44632 -0.43774 -0.41772 -0.41352 -0.40362 -0.39363 -0.37430 -0.36463 -0.35408 -0.33978 -0.33306 -0.32154 -0.31837 -0.31195 -0.30325 -0.29362 -0.28874 -0.26522 -0.25287 -0.25050 -0.22732 -0.13474 -0.06821 0.00346 0.00847 0.05027 0.05215 0.06100 0.07116 0.08271 0.09485 0.09872 0.10328 0.10447 0.11537 0.12504 0.13218 0.14047 0.14816 0.16378 0.17019 0.17769 0.19112 0.19977 0.20845 0.23842 0.25689 0.26470 0.27784 0.29208 0.30536 0.31320 0.34004 0.36099 0.36664 0.38286 0.38721 0.39483 0.40500 0.43006 0.43573 0.44608 0.45543 0.47201 0.49244 0.50544 0.51810 0.53749 0.58531 0.60976 0.62041 0.64273 0.65807 0.66951 0.68321 0.72870 0.74237 0.76513 0.77502 0.80389 0.82275 0.83614 0.84994 0.86994 0.88462 0.89785 0.91986 0.94849 0.96137 0.98632 1.00673 1.03537 1.06619 1.08493 1.09420 1.10539 1.12389 1.14289 1.15991 1.18534 1.20715 1.28263 1.37871 1.39751 1.43973 1.47269 1.57673 1.61302 1.78588 4.57538 4.60456 4.67998 6.14917 22.41302 22.51542 22.56077 22.62849 22.63544 31.26052 31.42602 41.39105 41.42828 41.44336 41.47559 41.54372 166.48987 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 P O O O O O N N C C C C C H H H H H H H H H H H 1.358760 -0.484353 -0.666882 -0.651901 -0.579047 -0.315208 -0.042531 0.090462 -0.401852 -0.139237 -0.416505 -0.377251 -0.361927 0.312327 0.249638 0.211812 0.235055 0.234966 0.213986 0.221237 0.252387 0.254106 0.400969 0.400989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O O O N N C C C C C 1.358760 -0.484353 -0.265913 -0.250912 -0.579047 -0.315208 -0.042531 0.090462 0.059598 0.173091 0.053516 0.057972 0.144566 0.00000 -2.05732127e+00 -1.22349018e+00 -3.24816787e-01 1.23820178e+02 3.63088999e+00 1.06500071e+02 -2.15618911e+00 -5.33565869e-01 9.12157462e+01 -19.9607 -10.3915 -0.0009 -0.0005 -0.0002 10.3875 18.1976 59.9229 93.7707 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 16.1303 59.8749 93.7695 111.8646 147.4132 180.8254 190.5497 233.8552 239.7408 260.0705 288.4074 326.5148 344.6121 361.2894 376.0662 394.9843 404.6272 478.9524 525.2576 555.9292 636.6894 682.1230 725.5140 756.5132 763.8821 796.4844 811.1454 848.9290 884.8366 921.1796 936.0071 964.1069 1023.6366 1056.9159 1080.4676 1089.0209 1094.8438 1122.3335 1132.0979 1189.5503 1201.0302 1236.2123 1260.2671 1293.3086 1301.7090 1324.2240 1336.3591 1347.7411 1352.4463 1362.0563 1372.5403 1446.3434 1459.2201 1466.2131 1471.6525 2913.5121 2994.8165 2997.5356 2999.8525 3006.3527 3043.4384 3060.7565 3069.8053 3080.1312 3091.6263 3596.9737 6.1717 9.7939 4.2469 2.6705 2.2107 7.1558 4.2497 3.6573 4.2399 2.8860 3.9228 4.8651 3.0537 8.7260 3.4490 7.1732 5.0025 2.4768 7.5146 3.3020 4.9399 5.1058 5.8036 3.7906 2.1076 2.7828 1.5258 2.6635 2.4384 1.7085 2.3886 3.1368 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