Gaussian 09 GINC-KIMIK2034 CBGUSER 000131771 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.10059999999993 0 1 AuxInfo=1/0/N:14,11,12,9,10,7,13,6,8,5,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;s1s6;s5s6;s6;s8;s9;s10s11;s1s4;s13;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2888.inp" -scrdir="/scratch/" chk=000131771.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 000131771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 14 7 13 5 5 13 8 7 8 9 15 16 10 11 17 12 18 12 19 20 14 21 22 23 1.4213 1.3677 1.2531 1.253 1.2235 1.4222 1.4948 1.3949 1.3948 1.0959 1.096 1.3948 1.3949 1.0858 1.3948 1.087 1.3948 1.0862 1.0861 1.4987 1.0929 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 3 7 7 8 1 1 1 6 6 15 5 5 6 6 6 11 8 8 12 9 9 12 10 10 11 1 1 4 13 13 13 21 21 22 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 3 8 8 8 9 9 6 15 16 15 16 16 6 10 10 11 17 17 12 18 18 12 19 19 11 20 20 4 14 14 21 22 23 22 23 23 115.8201 122.7169 118.6424 118.6407 121.3272 118.6696 120.0032 109.2699 106.7796 106.7515 110.4321 110.4281 112.9922 120.9672 119.0369 119.9958 119.9953 123.0352 116.9695 120.0051 122.2711 117.7238 120.0052 120.0468 119.9481 119.9954 120.0348 119.9698 126.0446 109.9051 124.0503 109.7967 109.7992 109.3853 110.6419 108.5872 108.5986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 2 2 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 5 5 6 6 6 6 17 17 8 8 18 18 9 9 19 19 1 1 1 4 4 4 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 7 13 13 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 6 15 16 4 14 6 10 6 10 1 15 16 1 15 16 5 10 5 10 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 21 22 23 21 22 23 -179.9957 60.5534 -60.5655 -0.0034 179.9744 -179.9159 -0.0004 0.0543 179.9699 179.9913 -62.841 62.86 -0.004 117.1637 -117.1353 -0.0805 -179.9953 179.9147 0.0 179.9906 -0.0068 -0.0047 179.9978 -179.9069 0.0653 0.0095 179.9817 0.0 -179.9906 179.9976 0.007 -0.0142 179.9899 -179.9877 0.0164 0.0095 -179.9946 -179.9999 -0.004 60.8644 -60.9922 179.9284 -119.1572 118.9861 -0.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4816 LenP2D= 16579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.45D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00784 0.00835 0.01094 0.01398 0.01411 0.01598 0.01934 0.02119 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.06526 0.06867 0.07402 0.07424 0.09221 0.10671 0.13868 0.14834 0.15518 0.16000 0.16000 0.16004 0.16025 0.16039 0.20802 0.22034 0.22572 0.22804 0.24680 0.24886 0.24993 0.25007 0.25840 0.29400 0.32264 0.33672 0.34137 0.34259 0.34388 0.34486 0.34529 0.35138 0.35251 0.35271 0.35688 0.39973 0.41123 0.41952 0.44369 0.45648 0.46105 0.46482 0.47989 0.50174 0.68388 0.75391 0.81918 0.91947 RFO step: Lambda=-7.55292528D-07. 1 2 0.00089950 0.00000031 0.00000017 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.80980 2.65772 2.43863 2.44751 2.35958 2.80538 2.87105 2.69708 2.68019 2.08622 2.08621 2.67473 2.66602 2.06264 2.65523 2.06518 2.67228 2.06965 2.06793 2.85785 2.08586 2.08589 2.07689 2.01642 2.15031 2.06881 2.06406 2.15873 2.09287 2.03159 1.88002 1.90550 1.90551 1.95988 1.95988 1.85232 2.12128 2.02625 2.13565 2.12578 2.05678 2.10062 2.08909 2.06597 2.12813 2.10281 2.08432 2.09606 2.08146 2.09526 2.10646 2.14355 1.92421 2.21543 1.92394 1.92381 1.91201 1.87497 1.91447 1.91434 3.14153 1.00891 -1.00903 -0.00023 3.14153 -3.14144 0.00013 -0.00003 3.14154 3.14159 -1.04295 1.04293 -0.00002 2.09863 -2.09868 0.00000 -3.14157 -3.14158 0.00003 3.14158 0.00001 -0.00002 3.14159 3.14159 0.00001 -0.00002 3.14158 0.00001 -3.14159 3.14158 -0.00001 0.00000 -3.14158 3.14158 0.00001 0.00001 3.14159 -3.14159 -0.00001 1.03197 -1.03492 3.14024 -2.10945 2.10684 -0.00118 0.00021 0.00014 -0.00012 0.00005 -0.00011 -0.00007 0.00033 0.00010 0.00009 -0.00002 -0.00002 0.00003 0.00008 -0.00005 -0.00006 0.00004 0.00010 0.00003 0.00002 0.00003 0.00000 0.00001 0.00008 -0.00011 0.00019 -0.00015 -0.00004 -0.00001 0.00008 -0.00007 0.00020 -0.00007 -0.00007 -0.00004 -0.00004 0.00002 0.00011 -0.00014 0.00003 0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00013 0.00010 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00006 -0.00005 0.00000 0.00000 0.00001 -0.00006 0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00009 -0.00003 -0.00001 -0.00003 0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00013 0.00010 -0.00004 0.00007 -0.00004 0.00014 -0.00003 -0.00003 -0.00002 -0.00002 -0.00005 0.00007 -0.00012 0.00005 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00006 -0.00006 -0.00004 -0.00004 0.00004 0.00000 0.00002 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00007 0.00007 -0.00008 -0.00008 -0.00001 0.00003 -0.00005 -0.00001 0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00060 0.00042 -0.00018 0.00004 -0.00015 -0.00001 0.00075 0.00020 0.00029 -0.00004 -0.00004 0.00026 0.00020 -0.00010 -0.00005 0.00004 0.00028 0.00012 0.00007 0.00004 0.00005 0.00005 0.00024 -0.00057 0.00061 -0.00016 -0.00045 0.00005 0.00007 -0.00012 0.00039 -0.00024 -0.00024 -0.00003 -0.00004 0.00013 0.00019 -0.00015 -0.00003 0.00009 0.00005 -0.00014 0.00017 0.00018 -0.00035 -0.00002 0.00019 -0.00017 -0.00008 0.00013 -0.00004 0.00017 -0.00069 0.00052 0.00012 0.00017 -0.00027 0.00019 -0.00010 -0.00011 0.00001 -0.00005 0.00005 0.00044 -0.00046 -0.00046 -0.00043 0.00042 0.00045 0.00000 -0.00006 0.00006 0.00001 -0.00005 0.00007 0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00071 0.00029 0.00049 -0.00024 -0.00065 -0.00046 0.00053 0.00037 -0.00018 0.00003 -0.00015 -0.00007 0.00078 0.00017 0.00024 -0.00005 -0.00005 0.00018 0.00017 -0.00010 -0.00008 0.00006 0.00024 0.00010 0.00006 0.00003 0.00003 0.00003 0.00022 -0.00056 0.00064 -0.00029 -0.00035 0.00001 0.00015 -0.00015 0.00053 -0.00027 -0.00027 -0.00005 -0.00006 0.00009 0.00026 -0.00028 0.00002 0.00009 0.00004 -0.00013 0.00014 0.00017 -0.00031 -0.00001 0.00017 -0.00015 -0.00009 0.00010 -0.00001 0.00017 -0.00063 0.00046 0.00009 0.00013 -0.00023 0.00019 -0.00008 -0.00009 0.00001 -0.00010 0.00010 0.00046 -0.00046 -0.00038 -0.00036 0.00034 0.00037 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00069 0.00033 0.00050 -0.00027 -0.00064 -0.00047 2.81034 2.65808 2.43845 2.44754 2.35943 2.80531 2.87183 2.69725 2.68043 2.08616 2.08616 2.67491 2.66619 2.06253 2.65515 2.06524 2.67252 2.06975 2.06798 2.85788 2.08589 2.08593 2.07711 2.01586 2.15095 2.06852 2.06371 2.15874 2.09301 2.03143 1.88054 1.90523 1.90524 1.95983 1.95982 1.85241 2.12154 2.02597 2.13567 2.12587 2.05682 2.10050 2.08923 2.06614 2.12782 2.10280 2.08448 2.09590 2.08138 2.09536 2.10645 2.14371 1.92358 2.21589 1.92402 1.92394 1.91178 1.87516 1.91439 1.91425 3.14153 1.00881 -1.00893 0.00023 3.14107 3.14136 -0.00023 0.00031 -3.14128 3.14157 -1.04298 1.04294 -0.00002 2.09862 -2.09866 0.00000 3.14159 -3.14159 -0.00001 -3.14159 0.00001 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00001 0.00001 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00001 1.03266 -1.03459 3.14073 -2.10973 2.10621 -0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000334 0.000067 0.003091 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.472072e-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 1 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 14 7 13 5 5 13 8 7 8 9 15 16 10 11 17 12 18 12 19 20 14 21 22 23 1.4869 1.4064 1.2905 1.2952 1.2486 1.4845 1.5193 1.4272 1.4183 1.104 1.104 1.4154 1.4108 1.0915 1.4051 1.0928 1.4141 1.0952 1.0943 1.5123 1.1038 1.1038 1.099 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 7 2 2 3 7 7 8 1 1 1 6 6 15 5 5 6 6 6 11 8 8 12 9 9 12 10 10 11 1 1 4 13 13 13 21 21 22 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 3 8 8 8 9 9 6 15 16 15 16 16 6 10 10 11 17 17 12 18 18 12 19 19 11 20 20 4 14 14 21 22 23 22 23 23 115.5325 123.2037 118.5343 118.262 123.6863 119.9124 116.4013 107.717 109.1772 109.1775 112.2926 112.2931 106.1302 121.5406 116.0958 122.3635 121.7981 117.8449 120.3569 119.6958 118.3713 121.9329 120.4823 119.4225 120.0952 119.259 120.0496 120.6915 122.8161 110.249 126.9349 110.2335 110.2263 109.5502 107.4281 109.6911 109.6836 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 13 13 13 7 7 2 2 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 5 5 6 6 6 6 17 17 8 8 18 18 9 9 19 19 1 1 1 4 4 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 7 7 7 13 13 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 6 15 16 4 14 6 10 6 10 1 15 16 1 15 16 5 10 5 10 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 21 22 23 21 22 179.9963 57.8063 -57.8129 -0.0131 179.9963 180.0086 0.0076 -0.0019 -180.0028 179.9997 -59.7567 59.7553 -0.001 120.2427 -120.2453 0.0 180.0011 -179.9994 0.0017 -180.0007 0.0005 -0.0013 -180.0001 180.0 0.0004 -0.001 -180.0006 0.0003 180.0004 179.9991 -0.0008 -0.0001 180.0008 -180.0005 0.0003 0.0004 179.9996 180.0004 -0.0005 59.1273 -59.2966 179.9222 -120.8629 120.7133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 AuxInfo=1/0/N:14,11,12,9,10,7,13,6,8,5,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;s1s6;s5s6;s6;s8;s9;s10s11;s1s4;s13;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549024 0.000000 3.890720 2.199448 0.000000 2.310193 6.390070 4.264441 0.000000 4.300419 1.253104 1.253002 5.201095 0.000000 2.378344 3.575151 2.742227 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85938 0.94488 0.86705 0.99941 1.20389 1.26658 0.13065 0.38204 0.46510 1.13267 0.85888 0.98524 0.92074 0.97989 1.29820 1.04388 0.21799 0.39654 0.36142 1.13265 0.85888 0.98374 0.92800 1.04011 1.24423 1.04520 0.21658 0.36903 0.37114 1.13250 0.85918 0.97700 0.84395 1.30585 1.08544 1.00305 0.42479 0.20786 0.37130 1.15952 0.83050 0.89731 0.58561 0.96255 1.02780 0.98392 0.03800 0.18333 0.30650 1.17432 0.81382 0.76121 0.36910 0.91731 0.94152 0.76004 -0.13074 -0.05498 0.19083 1.17429 0.81404 0.75023 0.62811 0.77795 0.86343 1.00073 0.02006 0.05864 0.23676 1.17423 0.81385 0.76322 0.33528 0.96909 0.79885 0.87042 -0.12062 -0.01987 0.21509 1.17433 0.81398 0.75229 0.55843 0.96419 0.91931 0.75715 0.13806 0.04627 0.22688 1.17435 0.81400 0.75700 0.54078 0.95321 0.93740 0.74014 0.15197 0.08087 0.21148 1.17441 0.81404 0.76091 0.52268 0.92875 0.95799 0.72632 -0.04474 0.15486 0.22761 1.17437 0.81411 0.75648 0.52101 0.94546 0.92600 0.75691 0.07791 -0.00176 0.23483 1.17458 0.81402 0.81078 0.19292 0.84009 0.89838 0.72908 0.07110 0.05560 0.15770 1.17413 0.81429 0.72811 0.70291 0.90845 0.91502 0.94094 0.18171 0.19359 0.20808 0.51014 0.22729 0.51013 0.22727 0.51332 0.19512 0.51010 0.19973 0.51897 0.23475 0.51798 0.23546 0.50803 0.24679 0.50809 0.24663 0.50805 0.24195 -0.2894 -6.5782 -0.0002 6.5846 -77.9212 -87.3155 -79.4079 0.3639 0.0123 -0.0098 3.6270 -5.7673 2.1403 0.3639 0.0123 -0.0098 -13.0600 -48.7269 -0.0009 -9.1326 -63.9020 0.0122 2.3687 11.8049 -0.0049 0.0288 -2733.6022 -1147.1979 -88.9338 -30.6858 0.1155 72.8044 -0.0635 -0.0147 0.0124 -737.6641 -496.2949 -208.9465 -0.0454 0.0102 -11.2684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:14,11,12,9,10,7,13,6,8,5,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;s1s6;s5s6;s6;s8;s9;s10s11;s1s4;s13;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.774832 0.000000 4.119048 2.274489 0.000000 2.332479 6.640627 4.478207 0.000000 4.494729 1.290466 1.295166 5.395779 0.000000 2.427753 3.692107 2.845408 4.230026 2.541175 0.000000 1.486884 4.335678 2.644165 2.739615 3.046476 1.519294 0.000000 3.796951 2.387347 2.387922 5.302149 1.484545 1.427235 2.598198 0.000000 2.685563 4.805305 4.257305 4.918550 3.803079 1.418293 2.543404 2.418415 0.000000 4.906181 2.727044 3.635639 6.637797 2.460855 2.490598 3.900821 1.415408 2.816533 0.000000 4.091492 4.986866 5.062998 6.325561 4.280153 2.471959 3.853886 2.797433 1.410796 2.432334 0.000000 5.026641 4.132058 4.821561 7.076266 3.763525 2.875504 4.394399 2.438872 2.452365 1.405085 1.414111 0.000000 1.406404 6.734240 4.780264 1.248634 5.446039 3.729400 2.447749 5.009140 4.089913 6.219003 5.492449 6.423420 0.000000 2.395268 8.107704 6.250459 2.472968 6.818043 4.809917 3.772129 6.192061 4.773229 7.262996 6.083128 7.219324 1.512308 0.000000 2.123210 4.289964 2.419113 2.678749 3.050462 2.190780 1.103978 2.946680 3.288996 4.285735 4.519934 4.928816 2.705238 4.099133 0.000000 2.123213 4.289884 2.419068 2.679000 3.050452 2.190786 1.103977 2.946680 3.289016 4.285730 4.519946 4.928816 2.705290 4.099127 1.764859 0.000000 2.222209 5.780660 4.927580 4.554656 4.688271 2.156170 2.708687 3.406011 1.091500 3.908032 2.176737 3.442228 3.532349 3.927824 3.485366 3.485389 0.000000 5.888207 2.327194 3.904680 7.457453 2.614271 3.461121 4.757904 2.160494 3.908646 1.092844 3.438368 2.189280 7.151789 8.269206 5.026468 5.026457 5.000069 0.000000 4.669865 6.055766 6.137647 6.984519 5.375336 3.454291 4.713017 3.892577 2.169769 3.427294 1.095212 2.180002 6.022779 6.369664 5.404928 5.404944 2.500471 4.352945 0.000000 6.081185 4.768179 5.776061 8.164718 4.631022 3.969802 5.488648 3.432663 3.446581 2.170631 2.185611 1.094299 7.483978 8.214987 6.004734 6.004735 4.350698 2.531165 2.521848 0.000000 2.660726 8.330225 6.602825 3.181495 7.057508 4.912746 4.068923 6.309292 4.686941 7.276575 5.908552 7.108293 2.158716 1.103791 4.292859 4.643923 3.771015 8.308396 6.090182 8.056571 0.000000 2.661926 8.330992 6.603127 3.180692 7.058292 4.914215 4.069712 6.310608 4.689104 7.278227 5.910899 7.110378 2.158636 1.103806 4.644626 4.292885 3.773502 8.309917 6.092813 8.058770 1.779485 0.000000 3.338972 8.880126 6.886809 2.630664 7.592355 5.764821 4.583996 7.105596 5.838617 8.244785 7.167497 8.274280 2.146472 1.099040 4.776091 4.776627 5.021156 9.221955 7.468676 9.284835 1.801044 1.800973 0.000000 1.0982668 0.4188906 0.3043901 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4789 LenP2D= 16393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.83D-04 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.656012531525 -702.666857890776 -0.010845359251 -700.220747101909 2.446110788867 -702.762178213735 -2.541431111826 -702.812870715390 -0.050692501655 -702.923540222063 -0.110669506673 -702.964663080441 -0.041122858378 -703.032128058121 -0.067464977680 -703.046552025162 -0.014423967041 -703.047728210124 -0.001176184962 -703.047891778386 -0.000163568261 -703.047910516124 -0.000018737739 -703.047912003143 -0.000001487018 -703.047954688946 -0.000042685803 -703.047913354403 0.000041334543 -703.047957102549 -0.000043748145 -703.047959782758 -0.000002680209 -703.047960394435 -0.000000611678 -703.047960418879 -0.000000024444 -703.047960428110 -0.000000009231 -703.047960428492 -0.000000000381 -703.047960428548 -0.000000000057 -703.047960428550 -0.000000000001 -703.047960429 23 7.010224404364e+02 -3.380783529706e+03 1.108806077912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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. -1.13855188e-01 -2.58806794e+00 -6.06497058e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007530459 -0.031397665 -0.000032358 -0.048432062 0.018553767 0.000022776 0.043243387 0.031619677 -0.000022767 -0.002618192 0.041742337 -0.000039822 -0.008260319 -0.006841630 -0.000013684 0.024771911 0.001459315 -0.000019238 -0.009013959 0.011565648 0.000049964 -0.006316278 -0.024275084 0.000040838 -0.001836099 -0.015535642 -0.000013162 -0.020188759 -0.004897842 0.000017334 -0.000337478 -0.009246231 0.000017591 -0.009193384 -0.002701386 -0.000036748 0.022834607 -0.028468761 0.000060785 0.007137544 0.000925070 -0.000133757 -0.001229247 0.012252351 0.002449179 -0.001252665 0.012265190 -0.002473469 0.007177115 0.006259779 -0.000001900 -0.000554778 0.007921366 -0.000004463 0.000742289 -0.006142473 0.000003133 -0.005516420 -0.002077236 0.000000673 -0.001032781 -0.007642382 -0.002823695 -0.001034269 -0.007679532 0.002943657 0.003379378 0.002341362 0.000009133 0.048432062 0.013651747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.067888903848 -703.067905732794 -0.000016828945 -703.067901170691 0.000004562103 -703.067906389549 -0.000005218858 -703.067906521178 -0.000000131629 -703.067906547614 -0.000000026436 -703.067906569752 -0.000000022138 -703.067906570444 -0.000000000692 -703.067906570510 -0.000000000066 -703.067906570511 -0.000000000001 -703.067906571 10 6.999163024463e+02 -3.339856530788e+03 1.089157082316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817396 -18.806380 -18.805550 -18.771207 -14.217609 -10.041822 -9.986868 -9.975413 -9.964881 -9.943714 -9.942907 -9.939985 -9.935151 -9.918098 -1.115884 -1.018684 -0.959776 -0.942738 -0.826886 -0.748707 -0.739030 -0.699792 -0.663364 -0.633446 -0.580062 -0.552108 -0.520728 -0.498319 -0.476642 -0.466265 -0.460138 -0.445998 -0.445912 -0.425082 -0.424003 -0.414738 -0.405675 -0.390942 -0.370192 -0.356576 -0.355675 -0.339639 -0.336737 -0.318841 -0.277736 -0.271880 -0.263172 -0.262195 -0.255017 -0.243576 -0.237238 -0.143656 -0.069657 -0.059817 -0.052008 0.038067 0.052562 0.066378 0.086312 0.096149 0.105394 0.112459 0.123151 0.128551 0.143146 0.148255 0.157125 0.162325 0.171064 0.180177 0.182231 0.194347 0.202980 0.220103 0.222872 0.235053 0.247307 0.247468 0.265302 0.265373 0.272768 0.288555 0.306770 0.311440 0.317739 0.337479 0.340616 0.356052 0.364592 0.369917 0.370717 0.374038 0.379682 0.391284 0.402949 0.433623 0.457619 0.468229 0.474829 0.486850 0.508560 0.549446 0.566015 0.569585 0.577672 0.584421 0.593810 0.618034 0.640200 0.669650 0.673774 0.683430 0.686864 0.715339 0.724895 0.738141 0.807373 0.828195 0.840013 0.852425 0.865964 0.883563 0.909989 0.929510 0.944070 0.974859 1.001433 1.011604 1.036900 1.086417 1.101933 1.118293 1.125904 1.132522 1.226062 1.252734 1.284474 1.331726 1.404925 1.453361 1.568377 1.623641 1.698588 1.763229 22.270537 22.363405 22.500286 22.545828 22.576859 22.600339 22.636333 22.654283 22.744130 31.337328 41.448621 41.493344 41.509128 41.551428 29.115897 29.116500 29.116716 29.117099 22.046843 15.958212 15.954238 15.957715 15.954859 15.953982 15.955495 15.955536 15.954075 15.954843 2.493135 2.484402 2.814475 2.807813 1.594775 1.785375 1.671369 1.568697 1.811638 1.773764 1.581648 1.808377 1.740938 2.086942 1.648983 1.545112 1.942901 1.258220 1.791567 1.747240 1.801148 1.446441 1.067615 1.735203 1.295481 1.127987 1.531660 1.470656 1.492512 2.189835 2.349095 2.032112 1.594388 2.389097 1.306795 2.602034 2.456709 2.450799 1.441703 1.954366 2.095725 2.386067 2.673632 1.764674 1.866481 1.307776 1.562622 1.153350 1.244282 1.547112 1.451097 2.005021 1.652412 1.090725 2.103688 2.084365 2.352928 1.733057 1.586019 1.067385 1.564572 1.253133 1.246883 1.484526 1.550853 1.196499 1.472753 1.943901 1.378249 2.199764 1.304807 1.845875 2.087841 1.795777 2.189868 1.472187 2.195076 2.199506 1.533519 1.897432 2.219863 1.409007 2.096131 1.708081 2.904086 2.514343 2.790958 2.568789 1.937897 2.196819 2.331191 2.252438 3.108584 1.904892 2.640395 2.657917 2.602579 2.701187 2.694428 2.215729 2.329914 2.295652 2.338686 2.737625 2.655010 2.999941 2.672123 2.892185 2.993380 2.770956 2.928664 2.850113 2.992198 2.905203 2.525613 2.702250 2.768267 2.584690 2.858980 2.752763 2.768109 2.936963 2.779344 3.454579 3.569627 2.940517 4.881709 5.100671 5.217756 5.286675 57.408995 57.404996 57.410100 57.403811 57.397452 57.388482 57.396126 57.394490 57.382140 80.066872 105.851097 105.848998 105.845034 105.837931 6.999163024463D+02 PT1029.700S 2017-07-16T02:27:28.000+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 O O O O N C C 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0.00009 0.19738 0.04601 -0.11439 -0.00409 0.00043 -0.64310 -0.08246 -0.04731 -0.10648 0.09018 -0.32333 0.00002 0.17413 0.00070 -0.15483 -0.30568 0.23630 -0.00019 0.00839 0.00364 0.22787 -1.44553 -0.05994 0.54065 0.11785 0.23391 0.53779 0.10053 -0.37516 0.46231 -0.00262 2.19237 -0.02012 0.00052 0.19342 0.13431 -0.00457 0.35997 -0.44459 0.10128 0.02637 0.03339 0.05569 -0.23327 0.04649 0.03294 -0.01595 -0.06364 -0.00239 -0.00173 0.04421 -0.12125 0.00107 -0.00064 -0.01597 0.00225 -0.00269 -0.00885 -0.03575 -0.00388 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85931 0.94952 0.89407 0.97834 1.17714 1.26277 0.17128 0.39364 0.47595 1.13276 0.85882 0.99117 0.93141 0.93558 1.30850 1.04268 0.21582 0.41602 0.37086 1.13275 0.85883 0.98993 0.93714 1.03423 1.21293 1.04180 0.24935 0.36808 0.37944 1.13255 0.85914 0.97892 0.85806 1.30760 1.06214 1.00277 0.43692 0.21271 0.37785 1.15967 0.83045 0.89450 0.65392 0.94188 1.00299 0.96095 0.04193 0.18075 0.31438 1.17440 0.81389 0.75879 0.41767 0.89860 0.92719 0.75359 -0.14905 -0.06990 0.19710 1.17438 0.81408 0.74714 0.65369 0.75196 0.85033 0.99600 0.03463 0.07296 0.22981 1.17438 0.81388 0.76059 0.42429 0.95054 0.76635 0.85557 -0.13513 -0.03400 0.22628 1.17438 0.81400 0.75284 0.57522 0.96164 0.90493 0.74977 0.14153 0.04098 0.23384 1.17439 0.81403 0.75711 0.55820 0.94327 0.93238 0.73798 0.14142 0.07367 0.21731 1.17444 0.81409 0.75982 0.53524 0.91632 0.95073 0.72694 -0.03859 0.14658 0.23185 1.17440 0.81414 0.75583 0.53895 0.93765 0.91951 0.75242 0.07065 0.00987 0.23707 1.17470 0.81403 0.81382 0.21989 0.82144 0.88500 0.71371 0.06058 0.04203 0.16509 1.17417 0.81432 0.72662 0.71649 0.90376 0.90477 0.93795 0.18168 0.18544 0.20916 0.50415 0.22503 0.50416 0.22504 0.51027 0.19918 0.50584 0.20525 0.51432 0.24578 0.51374 0.24201 0.50300 0.24837 0.50299 0.24836 0.50506 0.24340 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 O O O O N C C C C C C C C C H H H H H H H H H -0.294408 -0.203620 -0.204463 -0.228663 0.018588 0.277728 -0.324983 0.197246 -0.349141 -0.349747 -0.217428 -0.210492 0.289727 -0.754363 0.270812 0.270807 0.290549 0.288903 0.239898 0.244245 0.248626 0.248644 0.251537 0.00000 9.54024417e-02 -2.59454941e+00 8.43757158e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2425 -6.5947 0.0021 6.5991 -76.5216 -86.9686 -80.3967 0.2043 0.0045 0.0016 4.7740 -5.6730 0.8989 0.2043 0.0045 0.0016 4.5276 -50.0910 -0.0082 -5.0559 -70.7004 0.0240 3.6588 11.7988 0.0124 -0.0037 -2855.2718 -1188.5132 -90.3505 -26.3758 -0.0682 96.1069 0.1423 -0.1067 0.1248 -767.4034 -527.8851 -216.3120 0.0413 -0.0677 -5.4806 0 -703.0679066 8.245E-9 8.937E-5 3.5493778,-4.2177073,0.6683294,0.1519084,0.0033163,0.0012227 C01 [X(C9H9N1O4)] 0.0954024 -2.5945494 0.0008438 @ 0.000112334 -0.000243887 0.000009866 0.000062162 -0.000172079 -0.000008601 0.000094258 -0.000051687 -0.000008191 -0.000042949 -0.000109533 0.000011993 -0.000199891 0.000152424 0.000023795 -0.000171011 -0.000080304 -0.000002400 0.000097699 0.000254589 -0.000002515 0.000020315 0.000088715 -0.000003778 0.000038844 -0.000042374 0.000002438 0.000037272 -0.000009541 -0.000001969 0.000057756 -0.000059579 -0.000000362 -0.000124439 0.000089875 -0.000000451 0.000180962 0.000343407 -0.000033168 -0.000133668 -0.000136019 0.000011075 0.000008702 -0.000019444 0.000014443 0.000008051 -0.000019372 -0.000013370 -0.000046068 0.000012724 -0.000000040 -0.000049879 -0.000009307 0.000000114 -0.000019306 -0.000028848 -0.000000156 -0.000016020 -0.000007706 0.000000583 0.000007322 0.000006201 -0.000012092 0.000010586 0.000002731 0.000012294 0.000066968 0.000039017 0.000000493 186.10059999999993 AuxInfo=1/0/N:14,11,12,9,10,7,13,6,8,5,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;s1s6;s5s6;s6;s8;s9;s10s11;s1s4;s13;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000131771 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:14,11,12,9,10,7,13,6,8,5,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;s1s6;s5s6;s6;s8;s9;s10s11;s1s4;s13;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-867.inp" -scrdir="/scratch/" chk=000131771-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 000131771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000324 0.000096 0.008914 0.002544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.229457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.7152498392 158 372 158 51 51 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 23 23 23 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 0 186.10059999999993 AuxInfo=1/0/N:14,11,12,9,10,7,13,6,8,5,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;s1s6;s5s6;s6;s8;s9;s10s11;s1s4;s13;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.774831 0.000000 4.119047 2.274489 0.000000 2.332479 6.640627 4.478207 0.000000 4.494729 1.290466 1.295167 5.395779 0.000000 2.427753 3.692107 2.845408 4.230026 2.541175 0.000000 1.486884 4.335678 2.644165 2.739615 3.046475 1.519294 0.000000 3.796951 2.387347 2.387922 5.302149 1.484544 1.427236 2.598198 0.000000 2.685562 4.805305 4.257304 4.918549 3.803078 1.418292 2.543403 2.418415 0.000000 4.906180 2.727044 3.635639 6.637797 2.460855 2.490598 3.900821 1.415408 2.816533 0.000000 4.091492 4.986866 5.062998 6.325561 4.280153 2.471960 3.853886 2.797433 1.410797 2.432334 0.000000 5.026641 4.132058 4.821561 7.076266 3.763524 2.875503 4.394399 2.438872 2.452365 1.405085 1.414111 0.000000 1.406404 6.734239 4.780263 1.248633 5.446038 3.729400 2.447749 5.009141 4.089912 6.219003 5.492449 6.423420 0.000000 2.395268 8.107704 6.250459 2.472968 6.818043 4.809917 3.772129 6.192061 4.773228 7.262996 6.083128 7.219324 1.512309 0.000000 2.123210 4.289964 2.419113 2.678750 3.050462 2.190780 1.103978 2.946680 3.288995 4.285735 4.519934 4.928816 2.705239 4.099134 0.000000 2.123213 4.289884 2.419068 2.679000 3.050451 2.190786 1.103977 2.946680 3.289016 4.285729 4.519947 4.928816 2.705290 4.099127 1.764860 0.000000 2.222209 5.780660 4.927580 4.554656 4.688271 2.156170 2.708687 3.406011 1.091500 3.908032 2.176738 3.442228 3.532349 3.927824 3.485366 3.485389 0.000000 5.888206 2.327194 3.904680 7.457454 2.614271 3.461121 4.757904 2.160494 3.908646 1.092844 3.438367 2.189279 7.151789 8.269206 5.026468 5.026457 5.000068 0.000000 4.669865 6.055765 6.137646 6.984519 5.375335 3.454291 4.713017 3.892577 2.169770 3.427294 1.095211 2.180002 6.022779 6.369663 5.404927 5.404944 2.500471 4.352944 0.000000 6.081186 4.768180 5.776061 8.164718 4.631022 3.969803 5.488648 3.432664 3.446582 2.170632 2.185611 1.094300 7.483979 8.214987 6.004735 6.004736 4.350698 2.531165 2.521848 0.000000 2.660726 8.330224 6.602825 3.181495 7.057507 4.912745 4.068922 6.309292 4.686940 7.276575 5.908552 7.108293 2.158716 1.103791 4.292859 4.643923 3.771014 8.308396 6.090181 8.056571 0.000000 2.661927 8.330991 6.603127 3.180692 7.058291 4.914214 4.069711 6.310608 4.689103 7.278227 5.910899 7.110378 2.158636 1.103805 4.644626 4.292885 3.773502 8.309917 6.092813 8.058771 1.779484 0.000000 3.338971 8.880126 6.886808 2.630664 7.592355 5.764820 4.583995 7.105596 5.838616 8.244785 7.167497 8.274280 2.146472 1.099040 4.776091 4.776627 5.021155 9.221955 7.468675 9.284835 1.801043 1.800972 0.000000 C9H9NO4 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 0 186.10059999999993 AuxInfo=1/0/N:14,11,12,9,10,7,13,6,8,5,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;s2s3;;s1s6;s5s6;s6;s8;s9;s10s11;s1s4;s13;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0982669 0.4188906 0.3043901 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4789 LenP2D= 16393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.83D-04 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= 155 155 155 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.662854704121 -702.672823789832 -0.009969085711 -700.271249284913 2.401574504919 -702.735283223110 -2.464033938197 -702.761292302571 -0.026009079461 -702.973884246875 -0.212591944304 -702.945910763721 0.027973483154 -703.043641467214 -0.097730703493 -703.065950707985 -0.022309240771 -703.067489133296 -0.001538425310 -703.067793585668 -0.000304452372 -703.067828347269 -0.000034761601 -703.067832820320 -0.000004473051 -703.067842756738 -0.000009936418 -703.067853132523 -0.000010375785 -703.067855743217 -0.000002610694 -703.067883939727 -0.000028196510 -703.067884029748 -0.000000090022 -703.067884053935 -0.000000024187 -703.067884090264 -0.000000036328 -703.067884168148 -0.000000077884 -703.067884174547 -0.000000006399 -703.067884174986 -0.000000000439 -703.067884175026 -0.000000000040 -703.067884175032 -0.000000000007 -703.067884175 25 6.999164429043e+02 -3.339856782320e+03 1.089157205402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 3.90D+02 1.08D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 6.99D+02 7.86D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 1.53D+00 1.47D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 9.06D-04 3.77D-03. 56 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.46D-07 4.06D-05. 13 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.44D-11 6.87D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 2.62D-15 6.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-15 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.125 2.412 145.386 -0.001 0.002 55.057 328.003 14.205 321.884 0.003 0.008 83.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT942.500S 2017-07-16T02:31:39.000+02:00 -18.81740 -18.80637 -18.80555 -18.77121 -14.21761 -10.04182 -9.98686 -9.97541 -9.96488 -9.94371 -9.94290 -9.93998 -9.93515 -9.91810 -1.11588 -1.01868 -0.95977 -0.94274 -0.82688 -0.74870 -0.73903 -0.69979 -0.66336 -0.63344 -0.58006 -0.55211 -0.52073 -0.49832 -0.47664 -0.46626 -0.46014 -0.44600 -0.44591 -0.42508 -0.42400 -0.41474 -0.40568 -0.39094 -0.37019 -0.35657 -0.35567 -0.33964 -0.33674 -0.31884 -0.27773 -0.27188 -0.26317 -0.26219 -0.25502 -0.24357 -0.23724 -0.14366 -0.06965 -0.05982 -0.05201 0.03808 0.05256 0.06638 0.08632 0.09615 0.10539 0.11246 0.12315 0.12855 0.14317 0.14825 0.15713 0.16233 0.17106 0.18018 0.18223 0.19435 0.20299 0.22011 0.22288 0.23505 0.24730 0.24747 0.26529 0.26536 0.27275 0.28856 0.30679 0.31145 0.31773 0.33749 0.34062 0.35606 0.36464 0.36991 0.37075 0.37407 0.37970 0.39129 0.40296 0.43362 0.45763 0.46822 0.47483 0.48686 0.50857 0.54945 0.56601 0.56959 0.57767 0.58444 0.59382 0.61804 0.64020 0.66965 0.67378 0.68343 0.68686 0.71534 0.72489 0.73814 0.80736 0.82819 0.84002 0.85243 0.86597 0.88357 0.90999 0.92951 0.94408 0.97485 1.00145 1.01160 1.03690 1.08641 1.10194 1.11830 1.12590 1.13250 1.22606 1.25273 1.28447 1.33172 1.40493 1.45337 1.56838 1.62364 1.69860 1.76323 22.27054 22.36340 22.50029 22.54583 22.57686 22.60033 22.63634 22.65429 22.74413 31.33733 41.44863 41.49334 41.50913 41.55143 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 O O O O N C C C C C C C C C H H H H H H H H H -0.294405 -0.203615 -0.204485 -0.228664 0.018575 0.277728 -0.325002 0.197242 -0.348972 -0.349800 -0.217424 -0.210484 0.289704 -0.754368 0.270801 0.270797 0.290508 0.288909 0.239902 0.244236 0.248630 0.248648 0.251540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N C C C C C C C C C -0.294405 -0.203615 -0.204485 -0.228664 0.018575 0.277728 0.216596 0.197242 -0.058464 -0.060890 0.022478 0.033752 0.289704 -0.005550 0.00000 -2.32180980e-01 2.58588313e+00 2.22201896e-04 1.59125336e+02 2.41172767e+00 1.45386028e+02 -8.33421702e-04 1.95383680e-03 5.50569386e+01 -12.8729 -7.4533 -7.1040 -0.0003 0.0002 0.0008 1.7524 20.7465 23.8360 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 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 -9.0788 20.6775 23.8018 79.7835 91.3201 126.0396 202.6858 209.3224 238.0932 247.0369 303.7482 379.6803 426.0061 437.6821 479.8522 536.1704 563.5854 565.2844 616.7054 662.5583 664.6396 705.8124 766.6401 790.1293 819.3138 856.6773 890.5671 953.4280 969.9098 995.8387 999.5227 1011.6707 1041.7024 1042.2530 1062.5860 1138.2311 1172.0102 1192.4317 1202.4034 1202.8047 1214.3325 1274.4259 1331.5661 1368.8428 1382.2764 1389.6668 1428.0070 1434.5242 1453.2810 1455.8972 1474.8479 1578.4843 1614.7886 1661.3159 3008.1056 3020.7792 3075.5415 3096.0035 3144.9491 3145.0563 3164.8555 3185.9264 3193.8207 1.5770 4.5062 3.2086 3.8757 5.6713 4.4028 5.0572 5.8659 9.1812 2.2286 5.8749 9.2051 3.4251 4.1403 3.3167 6.4257 3.0046 6.5395 5.4582 7.2661 4.8706 2.8509 7.1566 1.4924 5.4559 6.5211 1.2912 4.8853 1.5917 1.4817 2.2536 1.3771 2.8722 1.6675 3.0296 1.9580 1.1845 2.6732 1.0642 2.9319 4.3646 1.5910 1.8315 4.3293 1.3370 3.6565 1.1527 2.4034 1.0612 1.0468 2.5627 6.4894 6.8607 9.4163 1.0369 1.0584 1.1039 1.0975 1.0891 1.0991 1.0929 1.0952 1.0956 0.0001 0.0011 0.0011 0.0145 0.0279 0.0412 0.1224 0.1514 0.3066 0.0801 0.3194 0.7818 0.3662 0.4673 0.4500 1.0884 0.5623 1.2312 1.2231 1.8793 1.2677 0.8368 2.4782 0.5490 2.1578 2.8197 0.6034 2.6165 0.8822 0.8657 1.3265 0.8304 1.8363 1.0672 2.0154 1.4946 0.9587 2.2395 0.9065 2.4992 3.7920 1.5225 1.9133 4.7794 1.5052 4.1605 1.3850 2.9140 1.3205 1.3074 3.2843 9.5265 10.5402 15.3121 5.5283 5.6905 6.1522 6.1980 6.3467 6.4055 6.4498 6.5497 6.5843 1.7462 0.0885 0.0779 0.7228 0.0987 0.1305 3.0033 4.2784 12.7241 10.3548 0.2015 1.5380 1.5109 5.2063 5.0536 1.6237 2.6009 1.7919 5.3449 6.3957 5.6312 33.9678 12.5403 57.7778 3.6003 23.2052 0.0396 73.7966 0.4477 3.5119 174.4863 0.8806 15.5417 9.7421 9.0372 2.3766 26.1719 319.6279 1.1791 230.2652 135.4459 2.5072 33.6647 87.8945 56.1906 23.2411 22.3216 7.7388 25.3361 19.5362 40.6231 23.0638 15.9653 186.6987 1.8816 13.3668 3.6950 7.8782 7.2243 7.8759 11.3687 2.9616 7.6157 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.11 0.02 0.00 -0.02 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.06 -0.24 -0.41 -0.43 0.24 0.41 -0.43 0.00 0.00 0.36 0.00 0.00 -0.22 0.00 0.00 0.14 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 0.07 0.05 0.03 -0.21 -0.05 -0.03 -0.21 0.00 0.00 -0.14 0.00 0.00 0.16 0.00 0.00 0.02 0.00 0.00 0.18 0.22 0.30 0.31 -0.23 -0.30 0.31 0.00 0.00 -0.31 0.00 0.00 0.11 0.00 0.00 0.24 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.01 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