Gaussian 09 GINC-KIMIK2065 CBGUSER 000254105 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 146.07979999999998 0 1 AuxInfo=1/0/N:9,10,6,11,8,5,7,4,3,2,1/E:(1,2)/CRV:5.3,7.3,8.2,9.1/rA:24OOO1N2CCC3C3CCCHHHHHHHHHHHHH/rB:;;s1;s1;s5;s2s3s5;s4;s8;s8;s2;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18179.inp" -scrdir="/scratch/" chk=000254105.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 5 5 5 6 6 6 8 8 9 9 9 10 10 10 11 11 11 4 5 7 11 7 8 6 7 12 13 14 15 9 10 16 17 18 19 20 21 22 23 24 1.404 1.4592 1.3797 1.4513 1.2035 1.3047 1.5174 1.5365 1.1157 1.0973 1.0994 1.1006 1.4987 1.4954 1.0997 1.0986 1.1021 1.1043 1.0967 1.0995 1.0943 1.095 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 1 1 1 1 6 6 7 5 5 5 13 13 14 2 2 3 4 4 9 8 8 8 16 16 17 8 8 8 19 19 20 2 2 2 22 22 23 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 11 8 6 7 12 7 12 12 13 14 15 14 15 15 3 5 5 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 107.9426 117.1783 112.8953 103.8718 107.6405 110.6206 110.3244 113.4834 110.5653 111.6172 110.6179 111.5903 107.9985 108.0557 106.7591 122.1104 107.0018 130.869 116.731 125.8783 117.3887 110.6822 111.0237 112.5764 107.9593 107.0078 107.3735 111.2345 112.5363 110.964 107.3461 106.7545 107.7362 108.5483 110.3375 102.8915 110.7414 111.9234 112.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 11 11 7 7 7 1 1 1 1 1 7 7 7 12 12 12 1 1 6 6 12 12 4 4 4 10 10 10 4 4 4 9 9 9 1 1 1 1 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 4 5 5 5 7 7 11 11 11 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 6 7 12 3 5 22 23 24 9 10 13 14 15 13 14 15 13 14 15 2 3 2 3 2 3 16 17 18 16 17 18 19 20 21 19 20 21 169.7115 157.4807 -85.5217 35.3754 1.8937 -179.5242 74.9873 -46.53 -166.2749 178.7495 -0.711 177.6266 -62.0947 56.6047 62.5176 -177.2037 -58.5042 -62.1873 58.0914 176.7909 143.3378 -38.2504 -103.9521 74.4597 22.406 -159.1822 114.6166 -125.5038 -5.0901 -65.8757 54.0038 174.4176 -27.0185 -147.5188 91.6714 153.5241 33.0238 -87.7859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 144 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= 4278 NPrTT= 21591 LenC2= 4010 LenP2D= 13621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.15D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00120 0.00141 0.00405 0.00740 0.00811 0.01195 0.01537 0.02017 0.03840 0.04950 0.05270 0.05730 0.05786 0.05866 0.07170 0.07325 0.07406 0.07423 0.07614 0.10197 0.10568 0.15365 0.15942 0.15993 0.15999 0.16003 0.16031 0.16068 0.16131 0.16210 0.16263 0.16435 0.16553 0.16873 0.19800 0.22725 0.24708 0.25013 0.25598 0.26452 0.27022 0.28929 0.31022 0.31293 0.32409 0.32695 0.33000 0.33377 0.33510 0.33649 0.33733 0.33756 0.33851 0.33910 0.34067 0.34117 0.34279 0.34317 0.34853 0.36187 0.39360 0.47359 0.53254 0.72342 1.00443 RFO step: Lambda=-4.67056354D-08. 1 2 3 0.00147271 0.00000165 0.00000000 0.00000158 0.00000004 0.00000004 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 A38 A39 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 2.81015 2.76639 2.64490 2.80260 2.35643 2.48376 2.90587 2.90552 2.08822 2.08481 2.08420 2.08519 2.85869 2.85929 2.09133 2.09183 2.08216 2.08792 2.08238 2.09044 2.08408 2.08484 2.07660 1.87263 2.01765 1.92106 1.85581 1.93122 1.91686 1.93364 1.94000 1.88675 1.92011 1.91248 1.92928 1.90099 1.90404 1.89654 2.15679 1.90280 2.22310 2.01885 2.17480 2.08952 1.92526 1.92918 1.93527 1.87084 1.90068 1.90115 1.92110 1.93727 1.93200 1.91488 1.85550 1.90124 1.92072 1.92646 1.83004 1.90453 1.94009 1.94127 2.98845 2.95423 -1.22799 0.85360 -0.00908 3.10063 1.07972 -1.02342 -3.11562 3.11994 -0.02823 -3.13722 -1.04769 1.04203 1.04657 3.13610 -1.05736 -1.05162 1.03791 3.12764 2.75008 -0.42494 -1.47926 1.62892 0.65039 -2.52462 2.10080 -2.11644 -0.00622 -1.03456 1.03139 -3.14157 -0.89527 -3.01869 1.15093 2.23949 0.11607 -1.99749 0.00005 -0.00002 -0.00012 0.00002 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00015 -0.00031 0.00014 0.00006 0.00004 -0.00007 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00008 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00005 0.00007 -0.00002 -0.00004 -0.00002 -0.00010 0.00018 0.00004 -0.00009 -0.00005 -0.00015 0.00014 0.00006 0.00009 0.00015 0.00017 -0.00012 -0.00007 -0.00009 -0.00004 0.00005 0.00004 -0.00009 -0.00004 -0.00009 0.00012 0.00001 0.00004 -0.00001 0.00003 -0.00009 0.00002 -0.00008 0.00010 -0.00011 0.00027 -0.00011 -0.00009 -0.00013 -0.00004 -0.00006 0.00006 0.00004 0.00012 -0.00020 -0.00098 -0.00090 -0.00092 -0.00017 0.00000 0.00126 0.00129 0.00121 0.00000 0.00002 -0.00180 -0.00169 -0.00171 -0.00177 -0.00165 -0.00167 -0.00201 -0.00189 -0.00191 -0.00007 0.00011 -0.00012 0.00005 0.00009 0.00027 -0.00120 -0.00113 -0.00109 -0.00123 -0.00116 -0.00111 0.00378 0.00342 0.00353 0.00380 0.00344 0.00356 0.00010 -0.00010 -0.00007 -0.00001 -0.00005 -0.00002 0.00005 0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00005 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00004 -0.00006 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00005 -0.00006 0.00001 0.00004 0.00002 0.00000 -0.00005 -0.00002 0.00005 -0.00001 0.00004 -0.00013 0.00000 0.00005 -0.00006 -0.00003 0.00002 0.00003 -0.00002 0.00006 0.00014 0.00052 0.00046 0.00044 0.00008 -0.00005 0.00143 0.00145 0.00139 -0.00006 0.00004 -0.00044 -0.00042 -0.00045 -0.00042 -0.00041 -0.00044 -0.00035 -0.00034 -0.00037 0.00000 -0.00014 -0.00001 -0.00015 -0.00003 -0.00017 0.00003 0.00005 0.00007 -0.00007 -0.00004 -0.00003 -0.00115 -0.00102 -0.00110 -0.00105 -0.00092 -0.00100 0.00015 0.00005 -0.00038 0.00012 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00006 -0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00005 -0.00001 -0.00004 -0.00002 -0.00009 0.00020 0.00001 -0.00006 -0.00005 -0.00011 0.00008 0.00009 0.00005 0.00016 0.00017 -0.00015 -0.00006 -0.00007 -0.00005 0.00010 0.00001 -0.00011 -0.00003 -0.00004 0.00007 0.00002 0.00009 0.00001 0.00003 -0.00013 0.00000 -0.00003 0.00010 -0.00007 0.00014 -0.00011 -0.00004 -0.00018 -0.00007 -0.00004 0.00009 0.00002 0.00017 -0.00006 -0.00046 -0.00044 -0.00047 -0.00009 -0.00006 0.00269 0.00274 0.00260 -0.00006 0.00006 -0.00224 -0.00211 -0.00216 -0.00219 -0.00206 -0.00211 -0.00236 -0.00223 -0.00228 -0.00007 -0.00003 -0.00013 -0.00009 0.00006 0.00010 -0.00118 -0.00108 -0.00102 -0.00129 -0.00120 -0.00114 0.00262 0.00240 0.00243 0.00275 0.00253 0.00256 2.81030 2.76644 2.64452 2.80272 2.35644 2.48378 2.90586 2.90553 2.08821 2.08481 2.08419 2.08522 2.85863 2.85923 2.09134 2.09180 2.08218 2.08792 2.08235 2.09049 2.08407 2.08481 2.07658 1.87254 2.01785 1.92107 1.85575 1.93117 1.91675 1.93372 1.94009 1.88679 1.92027 1.91266 1.92912 1.90093 1.90397 1.89649 2.15689 1.90281 2.22299 2.01882 2.17476 2.08958 1.92527 1.92927 1.93528 1.87087 1.90055 1.90115 1.92107 1.93737 1.93193 1.91502 1.85539 1.90120 1.92054 1.92640 1.83000 1.90462 1.94010 1.94145 2.98839 2.95377 -1.22843 0.85313 -0.00917 3.10058 1.08241 -1.02067 -3.11303 3.11988 -0.02816 -3.13946 -1.04981 1.03987 1.04438 3.13404 -1.05947 -1.05398 1.03568 3.12536 2.75000 -0.42497 -1.47939 1.62882 0.65045 -2.52452 2.09963 -2.11752 -0.00724 -1.03585 1.03019 3.14047 -0.89265 -3.01630 1.15336 2.24225 0.11860 -1.99493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000017 0.004502 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.542076e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 6 8 8 9 9 9 10 10 10 11 11 11 4 5 7 11 7 8 6 7 12 13 14 15 9 10 16 17 18 19 20 21 22 23 24 1.4871 1.4639 1.3996 1.4831 1.247 1.3143 1.5377 1.5375 1.105 1.1032 1.1029 1.1034 1.5128 1.5131 1.1067 1.1069 1.1018 1.1049 1.102 1.1062 1.1029 1.1033 1.0989 -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|-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 4 7 1 1 1 1 6 6 7 5 5 5 13 13 14 2 2 3 4 4 9 8 8 8 16 16 17 8 8 8 19 19 20 2 2 2 22 22 23 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 11 8 6 7 12 7 12 12 13 14 15 14 15 15 3 5 5 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 107.2936 115.603 110.0688 106.3301 110.6507 109.8281 110.7894 111.1538 108.1026 110.014 109.5772 110.5394 108.9189 109.0932 108.6637 123.5748 109.0222 127.3741 115.6715 124.607 119.7204 110.3092 110.5339 110.8831 107.1915 108.9009 108.928 110.0708 110.9975 110.6957 109.7145 106.3125 108.9329 110.0493 110.3781 104.8538 109.1217 111.1587 111.2268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 4 11 11 7 7 7 1 1 1 1 1 7 7 7 12 12 12 1 1 6 6 12 12 4 4 4 10 10 10 4 4 4 9 9 1 1 1 1 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 4 5 5 5 7 7 11 11 11 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 8 6 7 12 3 5 22 23 24 9 10 13 14 15 13 14 15 13 14 15 2 3 2 3 2 3 16 17 18 16 17 18 19 20 21 19 20 171.2253 169.265 -70.3589 48.9079 -0.5204 177.6532 61.8636 -58.6374 -178.5121 178.7597 -1.6172 -179.7497 -60.0284 59.704 59.9639 179.6852 -60.5824 -60.2532 59.468 179.2004 157.5677 -24.3471 -84.7552 93.33 37.2648 -144.65 120.367 -121.263 -0.3561 -59.2758 59.0941 180.001 -51.2953 -172.9584 65.9432 128.3136 6.6505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.07979999999998 AuxInfo=1/0/N:9,10,6,11,8,5,7,4,3,2,1/E:(1,2)/CRV:5.3,7.3,8.2,9.1/rA:24OOO1N2CCC3C3CCCHHHHHHHHHHHHH/rB:;;s1;s1;s5;s2s3s5;s4;s8;s8;s2;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.506101 0.000000 2.902784 2.262179 0.000000 1.403978 3.806621 3.559931 0.000000 1.459247 2.346061 2.495843 2.315782 0.000000 2.343884 3.279765 3.207438 3.560522 1.517440 0.000000 2.418471 1.379706 1.203549 3.029818 1.536460 2.506581 0.000000 2.258004 4.960542 4.316054 1.304671 3.497153 4.587148 4.072652 0.000000 3.647166 5.809091 5.438552 2.389003 4.697469 5.920896 5.163073 1.498714 0.000000 2.728567 5.840980 4.665998 2.495057 4.167201 4.907881 4.707334 1.495420 2.558211 0.000000 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4.653317 5.571030 4.702907 4.203249 3.486272 3.882709 4.216589 0.000000 3.774124 7.003131 5.400882 3.388745 5.207201 6.004158 5.713164 2.167618 2.676538 1.101950 7.899242 5.691503 7.058834 6.005046 5.850293 2.662433 2.741777 3.750553 1.804569 0.000000 2.745169 6.354326 5.119124 2.890249 4.185836 4.711852 5.103663 2.167053 3.311463 1.106213 7.490845 4.641456 5.799691 4.483328 4.655538 3.810003 3.343235 4.167631 1.769478 1.796950 0.000000 5.020488 2.130082 2.749154 4.903657 4.152452 5.100872 2.741208 5.890463 6.403609 6.854914 1.102850 4.285323 4.942965 6.082523 5.345636 6.561180 7.448862 5.920628 6.465606 7.626541 7.456989 0.000000 5.165649 2.134519 2.716315 5.549336 4.118959 4.532346 2.723056 6.566754 7.402211 7.236802 1.103252 4.513681 4.173287 5.610552 4.567430 7.587821 8.423654 7.108704 6.641509 8.104706 7.709646 1.797382 0.000000 5.682585 2.059767 3.810726 5.835183 4.449087 5.022347 3.319146 7.006541 7.664151 7.950707 1.098889 4.391219 4.486093 5.962583 5.428480 8.003042 8.630108 7.136042 7.571722 8.848913 8.357657 1.816237 1.817310 0.000000 1.7795853 0.5673372 0.4888185 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= 135 135 135 135 135 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 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= 4278 NPrTT= 21591 LenC2= 4002 LenP2D= 13570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.20D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -553.954660833199 -553.940896600529 0.013764232670 -554.113484837988 -0.172588237459 -554.089647398799 0.023837439188 -554.195149318573 -0.105501919774 -554.211874650757 -0.016725332184 -554.212251291791 -0.000376641034 -554.212354075129 -0.000102783338 -554.212360435036 -0.000006359907 -554.212422274441 -0.000061839404 -554.212422400468 -0.000000126027 -554.212422464419 -0.000000063952 -554.212422513144 -0.000000048725 -554.212422518902 -0.000000005758 -554.212422519527 -0.000000000625 -554.212422519538 -0.000000000011 -554.212422519535 0.000000000004 -554.212422520 17 5.522552393284e+02 -2.575512239656e+03 8.297580328558e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.11734869e-02 2.29365670e-01 2.57573360e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005727938 0.002099792 -0.025740442 0.002038072 0.020103403 0.005158878 0.003572711 -0.064417237 -0.025271977 0.010801827 0.002483636 0.032596257 0.000252925 -0.004223339 -0.006235320 -0.005320756 0.006774728 -0.010280988 0.002245034 0.061280333 0.020906090 0.007244348 -0.003252518 0.003523845 -0.000806208 0.004655817 0.010611120 -0.006649240 -0.006537462 -0.012764450 -0.005645011 0.002720689 0.002813682 -0.000985189 -0.007996357 -0.005233328 -0.004409254 0.001762229 0.001166312 0.002325414 0.002616074 0.001489470 -0.000167231 -0.003800232 0.001087649 0.001883912 -0.005168666 0.000241906 0.005413103 -0.000460805 -0.001864791 -0.002775870 0.001310084 -0.001648863 -0.000531096 0.001824638 -0.000015705 0.003668104 -0.001877328 0.004611312 0.003744974 0.002981823 -0.002475310 -0.001135039 -0.005526371 0.004543866 -0.003877876 -0.004652718 -0.001292148 -0.005159715 -0.002700213 0.004072938 0.064417237 0.013174385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.223772808742 -554.223821439603 -0.000048630861 -554.223821521186 -0.000000081583 -554.223904998209 -0.000083477023 -554.223903979948 0.000001018260 -554.223905295066 -0.000001315118 -554.223905276764 0.000000018301 -554.223905298415 -0.000000021651 -554.223905298793 -0.000000000378 -554.223905298848 -0.000000000055 -554.223905298877 -0.000000000028 -554.223905299 11 5.516657223009e+02 -2.562256866077e+03 8.236245057358e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 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 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 -18.806158 -18.791306 -18.759432 -14.031534 -10.022597 -9.963526 -9.949601 -9.941918 -9.897199 -9.896075 -9.893242 -1.006845 -0.966520 -0.928487 -0.806929 -0.707358 -0.664697 -0.648952 -0.634159 -0.576683 -0.506636 -0.479154 -0.458372 -0.434757 -0.423397 -0.406734 -0.397994 -0.395024 -0.382669 -0.369605 -0.366023 -0.349516 -0.342016 -0.338203 -0.331689 -0.322898 -0.314414 -0.303352 -0.290105 -0.255787 -0.229120 -0.220947 -0.200822 -0.045976 -0.029009 0.025620 0.041293 0.088214 0.101638 0.114859 0.117385 0.124342 0.130638 0.137667 0.150948 0.156284 0.162951 0.164901 0.170403 0.174474 0.180891 0.183758 0.195855 0.197038 0.208526 0.229093 0.235588 0.245700 0.249745 0.259303 0.267918 0.274977 0.289570 0.295053 0.303720 0.318335 0.321686 0.352591 0.369335 0.380990 0.384677 0.417640 0.431214 0.446583 0.450439 0.483941 0.513854 0.517495 0.545338 0.569639 0.627936 0.644254 0.667612 0.680548 0.695619 0.731987 0.776869 0.822570 0.836692 0.842370 0.853522 0.877909 0.917668 0.934373 0.939357 0.983914 1.015163 1.031155 1.038876 1.048107 1.079054 1.087468 1.094992 1.098392 1.113090 1.119972 1.152937 1.209729 1.257985 1.330102 1.362447 1.371412 1.665273 1.708751 1.741703 22.389524 22.422437 22.503390 22.580787 22.618179 22.628219 22.639554 31.482374 41.501857 41.514129 41.548669 29.116129 29.117384 29.116993 22.047270 15.956660 15.957935 15.958624 15.956235 15.956009 15.955964 15.955944 2.478105 2.448821 2.835327 2.002070 1.604518 1.649907 1.620892 1.390119 1.619316 1.859603 1.777042 1.313813 1.375025 1.352816 1.742456 1.467026 1.031206 1.592961 1.311193 1.244449 1.005215 1.297201 1.340578 1.641658 1.340261 1.648559 2.053242 1.758013 2.316398 2.288033 2.214365 2.117528 2.263314 1.901835 2.834694 2.063093 1.359925 1.231935 1.356488 1.334734 1.271084 1.300629 1.565379 0.946600 1.875945 1.109754 0.973088 1.154105 1.240225 1.217027 1.245281 1.522574 1.321257 0.973427 1.373300 1.401380 1.313816 1.396041 1.537305 1.452194 1.541136 1.513242 1.730599 1.350579 1.922783 1.437750 2.095153 2.307025 2.164701 1.772472 1.770177 1.926940 2.054477 2.652704 1.921841 3.159509 2.034130 3.289335 2.172716 2.419041 1.753699 2.221673 2.436026 2.611222 2.526887 2.557599 2.785856 2.776428 2.779951 2.942968 2.863465 3.151695 2.979605 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13258 0.85909 0.96415 0.94871 1.02040 1.30447 1.01919 0.26109 0.45524 0.30849 1.13242 0.85927 0.95294 0.88967 1.05548 1.18257 1.17302 0.24508 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16 17 18 19 20 21 22 23 24 O O O N C C C C C C C H H H H H H H H H H H H H -0.273416 -0.276495 -0.223162 -0.012798 -0.051045 -0.714784 0.241785 0.201511 -0.757555 -0.737890 -0.503712 0.243201 0.229393 0.239949 0.237692 0.232106 0.227519 0.249228 0.264789 0.219190 0.246612 0.245009 0.239785 0.233088 0.00000 -6.90175636e-03 2.36501088e-01 1.05845729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0175 0.6011 0.2690 0.6588 -49.1407 -68.4369 -62.4334 -3.3527 -1.4385 -2.8722 10.8630 -8.4333 -2.4298 -3.3527 -1.4385 -2.8722 -29.5601 -14.4990 12.8595 -1.3057 -19.9172 21.5639 -14.4086 -7.3752 0.1096 2.3773 -1952.3597 -359.0022 -579.5762 123.2826 -39.3447 117.3363 73.4184 1.9474 76.0579 -434.1865 -431.1014 -152.8827 19.4790 5.1785 43.0945 0 -554.2239053 6.392E-9 2.815E-5 8.0763807,-6.2699205,-1.8064602,-2.4926324,-1.0694969,-2.1354087 C01 [X(C7H13N1O3)] -0.0069018 0.2365011 0.1058457 @ -0.000045516 -0.000003170 -0.000051706 0.000121010 -0.000059829 -0.000062951 0.000005737 0.000053290 0.000000574 0.000018333 -0.000002934 0.000037240 0.000006789 -0.000008536 0.000012592 0.000001597 0.000010456 0.000017667 -0.000102225 0.000001439 0.000056151 0.000011735 -0.000008011 0.000003436 0.000008196 0.000016345 -0.000041862 0.000027713 0.000008205 0.000043414 -0.000052111 -0.000014431 0.000021176 0.000013619 -0.000000781 -0.000007353 -0.000004719 -0.000013671 -0.000016343 -0.000014874 0.000000392 -0.000012580 0.000011575 -0.000012197 -0.000008006 -0.000008425 0.000005652 0.000013594 -0.000005415 0.000002587 0.000004685 0.000003455 0.000006622 0.000007691 -0.000005430 -0.000001912 -0.000007011 -0.000010124 -0.000002426 -0.000004922 -0.000009076 -0.000000153 -0.000008058 0.000008262 0.000013691 0.000001896 0.000013737 0.000005233 0.000003220 0.000006157 0.000004137 -0.000002544 146.07979999999998 AuxInfo=1/0/N:9,10,6,11,8,5,7,4,3,2,1/E:(1,2)/CRV:5.3,7.3,8.2,9.1/rA:24OOO1N2CCC3C3CCCHHHHHHHHHHHHH/rB:;;s1;s1;s5;s2s3s5;s4;s8;s8;s2;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000254105 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:9,10,6,11,8,5,7,4,3,2,1/E:(1,2)/CRV:5.3,7.3,8.2,9.1/rA:24OOO1N2CCC3C3CCCHHHHHHHHHHHHH/rB:;;s1;s1;s5;s2s3s5;s4;s8;s8;s2;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19144.inp" -scrdir="/scratch/" chk=000254105-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 000254105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000135 0.000035 0.126107 0.035288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.948843e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 632.7427096344 136 316 136 43 43 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 0 146.07979999999998 AuxInfo=1/0/N:9,10,6,11,8,5,7,4,3,2,1/E:(1,2)/CRV:5.3,7.3,8.2,9.1/rA:24OOO1N2CCC3C3CCCHHHHHHHHHHHHH/rB:;;s1;s1;s5;s2s3s5;s4;s8;s8;s2;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.643930 0.000000 2.878420 2.333289 0.000000 1.487069 3.962066 3.240186 0.000000 1.463909 2.392854 2.499315 2.376694 0.000000 2.402810 3.149426 3.358759 3.711947 1.537722 0.000000 2.468732 1.399618 1.246970 2.950662 1.537537 2.531197 0.000000 2.297885 5.176414 4.036308 1.314349 3.538481 4.698353 4.051079 0.000000 3.710548 6.045460 5.026410 2.395546 4.768618 6.069485 5.093375 1.512756 0.000000 2.688499 6.038654 4.557890 2.505160 4.135545 4.908076 4.745638 1.513068 2.616742 0.000000 4.879317 1.483074 2.746401 5.053780 3.774453 4.454787 2.439759 6.155812 6.870629 7.024090 0.000000 2.112245 2.470597 3.277381 2.521585 1.105040 2.193656 2.154295 3.795607 4.812027 4.652597 3.926894 0.000000 3.372714 2.898706 3.726390 4.533101 2.177828 1.103232 2.775921 5.632162 6.926655 5.963243 4.113911 2.536040 0.000000 2.640473 4.081569 4.324678 3.943239 2.171996 1.102911 3.485780 4.820069 6.198453 4.919252 5.462011 2.524232 1.795148 0.000000 2.652509 3.636460 3.228663 4.075807 2.184671 1.103434 2.789023 4.867164 6.315164 4.799669 4.730530 3.107838 1.797523 1.792451 0.000000 4.344450 6.499846 5.181171 3.131462 5.412669 6.705897 5.496646 2.162248 1.106681 2.901195 7.142055 5.595540 7.567268 6.941728 6.811845 0.000000 4.338705 6.956852 6.027005 3.139337 5.481952 6.681810 6.011819 2.165292 1.106949 2.903555 7.872606 5.448293 7.580743 6.643512 6.959935 1.781640 0.000000 3.954663 5.675023 5.008744 2.479776 4.724850 6.152132 4.941504 2.165818 1.101832 3.541805 6.444454 4.565857 6.882368 6.340186 6.541934 1.796878 1.797399 0.000000 2.568299 5.696432 3.946127 2.793936 3.909077 4.529801 4.322419 2.158138 3.387443 1.104878 6.584051 4.653317 5.571030 4.702907 4.203248 3.486272 3.882708 4.216589 0.000000 3.774123 7.003130 5.400882 3.388744 5.207201 6.004158 5.713165 2.167617 2.676538 1.101950 7.899242 5.691503 7.058834 6.005047 5.850293 2.662433 2.741776 3.750553 1.804569 0.000000 2.745169 6.354326 5.119125 2.890249 4.185837 4.711851 5.103664 2.167053 3.311464 1.106213 7.490846 4.641456 5.799692 4.483328 4.655538 3.810004 3.343235 4.167632 1.769479 1.796950 0.000000 5.020488 2.130082 2.749153 4.903657 4.152452 5.100872 2.741207 5.890464 6.403608 6.854914 1.102850 4.285323 4.942964 6.082523 5.345636 6.561180 7.448861 5.920628 6.465605 7.626541 7.456989 0.000000 5.165650 2.134519 2.716315 5.549337 4.118958 4.532345 2.723056 6.566755 7.402212 7.236802 1.103252 4.513681 4.173286 5.610552 4.567430 7.587821 8.423654 7.108704 6.641508 8.104706 7.709646 1.797382 0.000000 5.682585 2.059767 3.810726 5.835183 4.449086 5.022347 3.319145 7.006541 7.664151 7.950707 1.098889 4.391218 4.486092 5.962582 5.428480 8.003042 8.630108 7.136042 7.571722 8.848913 8.357657 1.816237 1.817309 0.000000 C7H13NO3 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 0 146.07979999999998 AuxInfo=1/0/N:9,10,6,11,8,5,7,4,3,2,1/E:(1,2)/CRV:5.3,7.3,8.2,9.1/rA:24OOO1N2CCC3C3CCCHHHHHHHHHHHHH/rB:;;s1;s1;s5;s2s3s5;s4;s8;s8;s2;s5;s6;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7795852 0.5673371 0.4888185 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= 4278 NPrTT= 21591 LenC2= 4002 LenP2D= 13570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.20D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -553.971418817858 -553.916227382615 0.055191435243 -554.105810415853 -0.189583033237 -554.135821455372 -0.030011039519 -554.217642152459 -0.081820697087 -554.223142566546 -0.005500414087 -554.223610991991 -0.000468425445 -554.223868778713 -0.000257786723 -554.223875528250 -0.000006749536 -554.223884697814 -0.000009169564 -554.223884167922 0.000000529891 -554.223884898688 -0.000000730766 -554.223884885626 0.000000013063 -554.223884903732 -0.000000018106 -554.223884905282 -0.000000001550 -554.223884905306 -0.000000000024 -554.223884905320 -0.000000000015 -554.223884905 17 5.516658397686e+02 -2.562257077120e+03 8.236246428119e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 402653184 MDV= 359178653 LenX= 359178653 LenY= 359159716 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= 9316 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691305. 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= 9316 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= 5.33D-15 1.33D-09 XBig12= 1.50D+02 7.11D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.33D-15 1.33D-09 XBig12= 5.88D+01 2.43D+00. 72 vectors produced by pass 2 Test12= 5.33D-15 1.33D-09 XBig12= 8.95D-02 4.12D-02. 72 vectors produced by pass 3 Test12= 5.33D-15 1.33D-09 XBig12= 2.40D-05 6.60D-04. 38 vectors produced by pass 4 Test12= 5.33D-15 1.33D-09 XBig12= 1.47D-09 6.78D-06. 3 vectors produced by pass 5 Test12= 5.33D-15 1.33D-09 XBig12= 1.61D-13 5.12D-08. 1 vectors produced by pass 6 Test12= 5.33D-15 1.33D-09 XBig12= 1.16D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 330 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.802 6.603 90.467 -7.989 0.271 76.298 189.317 16.456 138.034 -28.232 -4.703 142.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT656.500S 2018-02-14T15:53:56.000+01:00 -18.80616 -18.79130 -18.75943 -14.03153 -10.02260 -9.96352 -9.94960 -9.94192 -9.89720 -9.89607 -9.89324 -1.00684 -0.96652 -0.92849 -0.80693 -0.70735 -0.66470 -0.64895 -0.63416 -0.57668 -0.50663 -0.47915 -0.45837 -0.43475 -0.42340 -0.40673 -0.39799 -0.39502 -0.38267 -0.36961 -0.36602 -0.34952 -0.34201 -0.33820 -0.33169 -0.32290 -0.31441 -0.30335 -0.29010 -0.25579 -0.22911 -0.22094 -0.20081 -0.04597 -0.02900 0.02562 0.04129 0.08821 0.10164 0.11486 0.11739 0.12434 0.13064 0.13767 0.15095 0.15628 0.16295 0.16490 0.17040 0.17448 0.18089 0.18376 0.19585 0.19704 0.20851 0.22910 0.23560 0.24570 0.24975 0.25928 0.26791 0.27497 0.28957 0.29505 0.30372 0.31833 0.32169 0.35261 0.36933 0.38097 0.38468 0.41761 0.43120 0.44660 0.45045 0.48399 0.51386 0.51743 0.54532 0.56966 0.62794 0.64427 0.66762 0.68056 0.69563 0.73199 0.77686 0.82259 0.83670 0.84236 0.85353 0.87792 0.91767 0.93437 0.93938 0.98392 1.01517 1.03115 1.03887 1.04810 1.07905 1.08747 1.09499 1.09839 1.11309 1.11997 1.15294 1.20973 1.25799 1.33011 1.36244 1.37141 1.66525 1.70876 1.74169 22.38953 22.42244 22.50339 22.58079 22.61818 22.62822 22.63955 31.48239 41.50186 41.51414 41.54867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C H H H H H H H H H H H H H -0.273411 -0.276497 -0.223155 -0.012790 -0.050969 -0.714785 0.241797 0.201484 -0.757636 -0.737789 -0.503751 0.243165 0.229381 0.239937 0.237677 0.232123 0.227533 0.249235 0.264779 0.219174 0.246596 0.245015 0.239795 0.233093 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.273411 -0.276497 -0.223155 -0.012790 0.192195 -0.007790 0.241797 0.201484 -0.048745 -0.007240 0.214153 0.00000 3.82683329e-02 4.94737892e-03 -2.56375930e-01 1.25802382e+02 6.60324361e+00 9.04672132e+01 -7.98932696e+00 2.70611508e-01 7.62977061e+01 -9.8616 -1.7269 -0.0005 -0.0001 0.0004 6.4433 20.7135 27.7869 52.0239 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 20.4139 27.2881 51.9603 58.7234 82.0432 118.1428 142.0940 183.3278 198.6387 215.9976 231.1335 259.4172 292.7551 327.1936 331.8841 423.1864 459.9572 494.6700 578.4835 642.2885 696.7267 796.8877 821.9927 851.1146 906.2067 942.9697 957.1427 970.7835 1035.2094 1058.8027 1083.8669 1090.8320 1109.2047 1113.6222 1147.2735 1153.4552 1277.9691 1286.5812 1323.6409 1382.5427 1383.2614 1392.8738 1422.1549 1451.6830 1452.1828 1453.1512 1461.6920 1463.4513 1465.1695 1467.5937 1477.3461 1613.6384 1662.9033 2975.2776 2988.8757 3001.4111 3003.9588 3033.0445 3053.6629 3070.5672 3105.3915 3107.3566 3107.5066 3108.8973 3111.2263 3148.6030 2.6601 2.1540 2.8931 1.6796 1.1586 3.1992 3.2345 1.8121 1.2544 1.5080 3.1730 2.8948 3.5026 3.9532 3.5562 3.5253 4.0011 3.8078 3.9338 5.1232 4.7975 3.6825 3.8460 5.0461 3.6243 3.6653 1.2609 1.3843 2.1760 1.7374 1.6631 2.6640 2.9639 1.3985 1.5228 2.1561 1.9606 2.1382 1.4081 1.2372 1.2097 1.2320 1.1745 1.1036 1.0504 1.0568 1.0503 1.0469 1.0504 1.0681 1.0540 6.2342 9.7723 1.0370 1.0365 1.0345 1.0295 1.0848 1.0976 1.0959 1.1045 1.1010 1.1003 1.1002 1.0995 1.1048 0.0007 0.0009 0.0046 0.0034 0.0046 0.0263 0.0385 0.0359 0.0292 0.0415 0.0999 0.1148 0.1769 0.2493 0.2308 0.3720 0.4987 0.5490 0.7756 1.2452 1.3721 1.3778 1.5311 2.1537 1.7536 1.9202 0.6806 0.7687 1.3739 1.1476 1.1511 1.8677 2.1485 1.0218 1.1809 1.6901 1.8866 2.0853 1.4535 1.3934 1.3637 1.4083 1.3996 1.3702 1.3051 1.3148 1.3221 1.3210 1.3285 1.3554 1.3553 9.5641 15.9214 5.4084 5.4553 5.4906 5.4736 5.8795 6.0305 6.0875 6.2753 6.2634 6.2602 6.2655 6.2703 6.4530 1.6706 1.2215 0.4114 3.5315 0.5029 4.9977 1.4254 2.3246 0.8857 2.4160 4.5913 2.0706 6.5572 9.2434 1.5949 0.4345 15.4998 3.5992 5.2701 14.4214 2.3628 5.2514 26.8877 89.8963 50.5869 22.0173 0.1421 5.6846 30.6802 53.2242 9.0817 165.3077 189.7593 27.6852 17.8188 5.2871 10.3887 6.8135 9.2737 51.0704 16.3154 11.3708 12.7125 21.1150 13.7076 16.4607 14.1399 14.8043 9.2456 5.0947 12.4731 8.4421 152.1200 24.2330 17.3739 16.6734 33.1042 16.1015 18.4916 10.9529 24.3797 21.0731 10.7859 22.3343 26.1420 17.0758 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.04 -0.07 -0.06 -0.07 0.11 0.09 0.07 0.05 -0.05 0.08 0.00 0.03 0.05 -0.03 0.03 0.09 0.02 0.02 0.02 0.00 -0.01 -0.02 0.05 -0.06 0.03 -0.09 0.08 -0.16 -0.05 -0.06 -0.11 0.01 0.06 0.04 -0.03 0.07 0.10 -0.05 0.04 0.12 -0.04 -0.01 0.10 -0.04 0.03 0.07 0.10 -0.12 -0.11 0.13 -0.15 0.16 -0.30 -0.10 0.05 -0.27 0.28 -0.45 0.27 0.14 -0.17 -0.08 -0.02 0.03 0.10 -0.01 -0.18 -0.14 -0.16 -0.20 0.00 0.05 -0.04 -0.08 -0.08 -0.02 0.00 0.11 0.05 0.03 0.04 -0.04 0.02 0.05 0.00 0.01 0.04 0.04 -0.02 0.04 0.01 0.05 -0.03 0.00 0.08 -0.04 -0.02 0.03 -0.08 0.04 -0.12 -0.11 -0.01 0.05 0.07 0.00 0.02 0.05 0.06 0.03 0.06 0.04 -0.01 0.02 0.04 0.17 -0.10 -0.04 0.04 -0.06 0.05 0.07 0.03 -0.09 0.22 0.26 -0.18 0.26 -0.34 0.35 -0.43 -0.20 -0.06 -0.19 -0.05 0.09 -0.02 -0.07 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