Gaussian 09 GINC-KIMIK2025 CBGUSER 000021336 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:15,12,14,10,13,11,8,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:24OOON2C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;s1;;s2s5;s6;s3s5s6;s7s8;s1s2;s8;s4s6;s4s12;s3;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28442.inp" -scrdir="/scratch/" chk=000021336.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 000021336 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 12 12 12 12 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 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 2 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 10 11 11 12 12 13 14 15 15 15 5 11 7 11 9 15 13 14 7 9 8 9 13 10 10 12 16 17 18 14 19 20 21 22 23 24 1.361 1.4419 1.3612 1.4421 1.3595 1.4275 1.3522 1.3504 1.3741 1.3796 1.4211 1.4064 1.3953 1.3807 1.406 1.3985 1.0859 1.096 1.0961 1.3867 1.0858 1.0865 1.0853 1.0935 1.0955 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 7 9 13 1 1 7 8 8 9 2 2 5 6 6 10 3 3 5 7 7 8 1 1 1 2 2 17 8 8 14 4 4 6 4 4 12 3 3 3 22 22 23 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 11 15 14 7 9 9 9 13 13 5 10 10 10 12 12 5 6 6 8 16 16 2 17 18 17 18 18 14 19 19 6 20 20 12 21 21 22 23 24 23 24 24 101.004 101.003 117.1306 116.4912 112.3593 125.8737 121.767 120.3912 117.3614 122.2473 112.333 125.8129 121.8541 119.6963 118.8141 121.4895 119.9414 122.0527 118.0059 118.2854 120.3735 121.3411 113.3008 108.6681 108.6801 108.6819 108.6798 108.7435 118.5066 121.5654 119.928 124.4937 113.7925 121.7138 124.3329 115.0703 120.5968 110.1482 111.8197 107.9394 110.4247 108.1267 108.2589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 11 11 5 5 5 11 11 7 7 7 15 15 9 9 9 14 14 13 13 1 1 9 9 1 1 7 7 9 9 13 13 8 8 13 13 8 8 9 9 2 2 5 5 6 6 12 12 6 6 10 10 8 8 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 5 5 11 11 11 7 7 11 11 11 9 9 15 15 15 13 13 14 14 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 7 9 2 17 18 5 10 1 17 18 5 6 22 23 24 6 20 12 21 2 10 2 10 3 6 3 6 10 12 10 12 3 5 3 5 4 20 4 20 8 16 8 16 7 16 7 16 14 19 14 19 4 21 4 21 0.0087 179.9738 -0.0091 -120.9154 120.9031 -0.0002 -179.9812 0.0059 120.9045 -120.9064 -59.9941 119.9945 90.4163 -32.7661 -151.7363 0.0132 -179.9796 -0.005 179.9988 -0.0058 179.976 -179.9726 0.0092 0.0215 -179.9676 179.9835 -0.0056 0.0097 -179.9905 179.9987 -0.0015 -179.9926 -0.0038 0.019 -179.9922 -0.01 179.9822 179.9787 -0.0291 179.9762 -0.0225 -0.003 179.9983 -0.0062 179.9925 179.9939 -0.0074 0.0088 179.9982 -179.9914 -0.002 -0.0057 179.9903 -179.9953 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 134 144 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= 5886 NPrTT= 30723 LenC2= 5491 LenP2D= 19112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.94D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00240 0.00524 0.01978 0.02001 0.02016 0.02065 0.02173 0.02184 0.02191 0.02204 0.02237 0.02288 0.02305 0.02317 0.02318 0.02399 0.07777 0.09733 0.10098 0.10518 0.11465 0.11794 0.13752 0.15681 0.15888 0.16004 0.16020 0.16102 0.16236 0.22319 0.22497 0.23341 0.23575 0.24363 0.24601 0.24855 0.25051 0.27749 0.29126 0.33707 0.34034 0.34126 0.34376 0.34700 0.35237 0.35291 0.35322 0.35481 0.36307 0.37716 0.38954 0.41707 0.42389 0.43108 0.45167 0.45576 0.46653 0.47635 0.48169 0.50383 0.50764 0.52282 0.53765 0.55593 0.76486 RFO step: Lambda=-6.84720793D-08. 1 2 3 0.00187700 0.00000631 0.00000000 0.00000301 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.70239 2.80188 2.67560 2.79821 2.62942 2.78870 2.55423 2.61433 2.70133 2.63399 2.74033 2.74395 2.70844 2.60974 2.71599 2.70577 2.06386 2.07791 2.09261 2.64048 2.06957 2.06699 2.06977 2.08615 2.08417 2.07811 1.82709 1.84002 2.08115 2.04456 1.91183 2.25072 2.11920 2.10562 2.06181 2.11576 1.91309 2.20780 2.16159 2.10797 2.04090 2.13431 2.22716 2.01711 2.03887 2.03309 2.13003 2.12007 1.86859 1.90023 1.90762 1.90482 1.90275 1.97678 2.09400 2.09032 2.09887 2.16710 2.03546 2.08062 2.15799 2.01252 2.11267 1.93364 1.93772 1.82436 1.91242 1.92589 1.92858 0.21416 -2.98515 -0.32802 -2.38512 1.73055 -0.19107 2.98990 0.32138 2.37548 -1.74036 0.08791 -3.06473 1.05746 -1.07172 3.13184 -0.00074 3.14142 -0.00160 3.13998 -0.01553 3.08795 -3.10453 -0.00105 0.04623 -3.08420 3.12408 -0.00636 -0.00492 3.13977 3.13566 -0.00284 -3.12262 0.00917 0.02001 -3.13138 0.00297 -3.13920 -3.13964 0.00138 3.10243 -0.03888 0.00551 -3.13581 -0.00243 3.13889 3.13590 -0.00596 0.00076 -3.14009 -3.13769 0.00464 0.00157 -3.14002 -3.14077 0.00083 0.00004 -0.00006 -0.00004 0.00002 -0.00001 0.00010 -0.00001 0.00001 -0.00003 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00009 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00003 0.00006 0.00007 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00012 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00001 0.00001 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 -0.00003 0.00006 0.00000 0.00002 0.00033 0.00031 -0.00052 -0.00053 -0.00057 -0.00032 -0.00027 0.00052 0.00051 0.00055 -0.00079 -0.00073 0.00055 0.00051 0.00052 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00009 0.00004 0.00007 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00001 -0.00007 -0.00002 0.00001 -0.00002 0.00004 0.00000 -0.00002 -0.00006 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00011 -0.00014 -0.00007 0.00006 -0.00008 0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00004 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00009 0.00000 0.00000 0.00011 0.00005 0.00013 0.00000 -0.00002 0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00006 -0.00005 0.00001 -0.00001 0.00003 -0.00002 0.00022 -0.00020 -0.00002 0.00001 -0.00004 0.00003 0.00010 0.00010 -0.00004 -0.00009 -0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00013 -0.00007 0.00006 0.00010 -0.00001 -0.00075 -0.00017 0.00085 0.00085 0.00084 0.00018 -0.00021 -0.00064 -0.00051 -0.00063 -0.00474 -0.00432 0.00182 0.00181 0.00192 -0.00005 0.00012 0.00006 0.00009 0.00038 0.00076 -0.00015 0.00023 -0.00037 -0.00079 0.00027 -0.00016 0.00011 0.00008 0.00009 0.00007 -0.00038 0.00000 -0.00037 0.00001 -0.00002 -0.00019 -0.00003 -0.00021 0.00033 0.00032 -0.00012 -0.00013 -0.00004 -0.00003 -0.00002 -0.00001 -0.00006 -0.00003 -0.00008 -0.00005 0.00000 -0.00004 -0.00004 -0.00007 0.00008 -0.00012 -0.00008 0.00009 -0.00002 0.00015 -0.00001 0.00002 -0.00002 -0.00001 -0.00007 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00009 0.00000 -0.00001 0.00006 -0.00002 0.00001 0.00001 -0.00003 0.00006 -0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00015 -0.00014 -0.00001 0.00002 -0.00003 0.00002 0.00003 0.00011 -0.00003 -0.00005 -0.00005 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00018 -0.00010 0.00012 0.00010 0.00002 -0.00042 0.00014 0.00033 0.00032 0.00027 -0.00013 -0.00049 -0.00012 -0.00001 -0.00008 -0.00553 -0.00505 0.00237 0.00232 0.00244 -0.00006 0.00014 0.00006 0.00010 0.00037 0.00071 -0.00014 0.00020 -0.00028 -0.00076 0.00034 -0.00015 0.00010 0.00006 0.00012 0.00007 -0.00042 0.00000 -0.00044 -0.00001 0.00000 -0.00022 0.00001 -0.00020 0.00031 0.00027 -0.00009 -0.00013 -0.00006 -0.00001 -0.00001 0.00003 -0.00007 -0.00002 -0.00012 -0.00007 0.00000 -0.00003 -0.00005 -0.00008 2.70247 2.80175 2.67553 2.79829 2.62939 2.78885 2.55421 2.61435 2.70131 2.63398 2.74026 2.74397 2.70844 2.60975 2.71596 2.70577 2.06386 2.07792 2.09260 2.64045 2.06956 2.06698 2.06976 2.08607 2.08417 2.07811 1.82715 1.84000 2.08117 2.04457 1.91180 2.25078 2.11920 2.10564 2.06179 2.11576 1.91314 2.20778 2.16158 2.10796 2.04094 2.13428 2.22731 2.01698 2.03886 2.03310 2.13000 2.12009 1.86862 1.90034 1.90759 1.90477 1.90270 1.97677 2.09398 2.09031 2.09889 2.16710 2.03543 2.08065 2.15798 2.01250 2.11271 1.93367 1.93754 1.82426 1.91254 1.92599 1.92860 0.21374 -2.98501 -0.32769 -2.38480 1.73082 -0.19121 2.98941 0.32126 2.37547 -1.74045 0.08238 -3.06978 1.05983 -1.06940 3.13428 -0.00080 3.14156 -0.00154 3.14008 -0.01516 3.08866 -3.10467 -0.00085 0.04596 -3.08496 3.12441 -0.00650 -0.00482 3.13983 3.13578 -0.00277 -3.12305 0.00917 0.01957 -3.13139 0.00297 -3.13941 -3.13963 0.00117 3.10275 -0.03862 0.00542 -3.13594 -0.00249 3.13888 3.13589 -0.00593 0.00068 -3.14011 -3.13781 0.00458 0.00157 -3.14005 -3.14082 0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000020 0.007622 0.001877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.138011e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 10 11 11 12 12 13 14 15 15 15 5 11 7 11 9 15 13 14 7 9 8 9 13 10 10 12 16 17 18 14 19 20 21 22 23 24 1.43 1.4827 1.4159 1.4807 1.3914 1.4757 1.3516 1.3834 1.4295 1.3938 1.4501 1.452 1.4332 1.381 1.4372 1.4318 1.0921 1.0996 1.1074 1.3973 1.0952 1.0938 1.0953 1.1039 1.1029 1.0997 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 7 9 13 1 1 7 8 8 9 2 2 5 6 6 10 3 3 5 7 7 8 1 1 1 2 2 17 8 8 14 4 4 6 4 4 12 3 3 3 22 22 23 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 11 15 14 7 9 9 9 13 13 5 10 10 10 12 12 5 6 6 8 16 16 2 17 18 17 18 18 14 19 19 6 20 20 12 21 21 22 23 24 23 24 24 104.6847 105.4252 119.2413 117.1449 109.5398 128.9568 121.4215 120.6431 118.1328 121.2241 109.6118 126.4979 123.8498 120.7777 116.935 122.2871 127.6067 115.5721 116.8184 116.4873 122.0417 121.471 107.0624 108.8751 109.2983 109.1382 109.0194 113.2611 119.9774 119.7664 120.2563 124.1658 116.6232 119.211 123.6439 115.3092 121.047 110.7897 111.0232 104.5282 109.5734 110.3455 110.4994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 11 11 5 5 5 11 11 7 7 7 15 15 9 9 9 14 14 13 13 1 1 9 9 1 1 7 7 9 9 13 13 8 8 13 13 8 8 9 9 2 2 5 5 6 6 12 12 6 6 10 10 8 8 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 5 5 11 11 11 7 7 11 11 11 9 9 15 15 15 13 13 14 14 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 7 9 2 17 18 5 10 1 17 18 5 6 22 23 24 6 20 12 21 2 10 2 10 3 6 3 6 10 12 10 12 3 5 3 5 4 20 4 20 8 16 8 16 7 16 7 16 14 19 14 19 4 21 4 12.2706 -171.0365 -18.7941 -136.6574 99.1532 -10.9477 171.3084 18.4137 136.105 -99.7156 5.0367 -175.596 60.5881 -61.4048 179.4411 -0.0423 179.9902 -0.0919 179.9076 -0.8896 176.9266 -177.8763 -0.0601 2.6489 -176.7116 178.9963 -0.3642 -0.2819 179.8954 179.6602 -0.1625 -178.9132 0.5252 1.1465 -179.4151 0.1704 -179.8628 -179.8879 0.0789 177.7563 -2.2278 0.3156 -179.6686 -0.1391 179.8452 179.674 -0.3417 0.0433 -179.9141 -179.7765 0.2661 0.0897 -179.9097 -179.9531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:15,12,14,10,13,11,8,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:24OOON2C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;s1;;s2s5;s6;s3s5s6;s7s8;s1s2;s8;s4s6;s4s12;s3;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409084 0.000000 2.856678 4.638834 0.000000 6.097850 6.374741 4.224296 0.000000 1.360950 2.272136 2.371487 4.819670 0.000000 3.680751 4.116902 2.419834 2.431522 2.388155 0.000000 2.272267 1.361215 3.639043 5.019601 1.374113 2.764379 0.000000 4.125097 3.683816 3.709377 2.818077 2.773103 1.421062 2.392327 0.000000 2.440494 3.573104 1.359537 3.712771 1.379605 1.406364 2.405738 2.453445 0.000000 3.574756 2.441063 4.188184 4.224058 2.407731 2.444603 1.380720 1.406045 2.829114 0.000000 1.441908 1.442077 4.219315 6.908316 2.163429 4.495291 2.163747 4.501099 3.520488 3.521697 0.000000 5.523477 4.881941 4.846829 2.420496 4.171186 2.427128 3.686348 1.398510 3.717939 2.446840 5.838122 0.000000 4.886254 5.512220 2.872511 1.352187 3.685612 1.395320 4.158655 2.406027 2.453339 3.696774 5.835301 2.736429 0.000000 6.316712 6.070430 4.996129 1.350398 4.963552 2.745363 4.784775 2.393717 4.151579 3.695310 6.865480 1.386700 2.298040 0.000000 3.006918 5.043361 1.427520 5.226366 2.968040 3.485583 4.261421 4.674384 2.378279 4.991436 4.377331 5.834130 3.918561 6.007249 0.000000 4.417146 2.731414 5.273550 4.884098 3.387633 3.439294 2.145202 2.178198 3.914783 1.085929 4.059002 2.714347 4.581295 4.090745 6.042785 0.000000 2.071727 2.072047 4.802396 7.595849 2.915651 5.203438 2.916006 5.209058 4.208418 4.209617 1.096018 6.521123 6.519033 7.554005 4.650075 4.664634 0.000000 2.071929 2.072071 4.802804 7.596255 2.915726 5.203851 2.916054 5.209388 4.208731 4.209811 1.096085 6.521462 6.519492 7.554373 5.054447 4.664781 1.781771 0.000000 6.151887 5.093684 5.827886 3.385838 4.844984 3.426659 4.084622 2.173593 4.619935 2.715167 6.236696 1.085780 3.821113 2.145747 6.778571 2.530132 6.885428 6.885698 0.000000 5.113345 6.154391 2.597327 2.048009 4.095954 2.172864 4.844125 3.412111 2.729786 4.607644 6.249589 3.820994 1.086520 3.252404 3.547868 5.559644 6.899592 6.900155 4.904508 0.000000 7.388955 7.014891 6.044954 2.059986 6.032119 3.829854 5.771484 3.387258 5.235726 4.592060 7.886786 2.152425 3.261159 1.085319 7.039358 4.813186 8.565590 8.565927 2.480837 4.102433 0.000000 2.589039 4.877853 2.075798 6.164760 3.047772 4.205563 4.363164 5.273264 2.900417 5.337538 3.935749 6.541450 4.830041 6.862418 1.093505 6.351765 4.123349 4.485485 7.425191 4.518434 7.921922 0.000000 3.190208 4.880057 2.097738 5.142923 3.009143 3.442184 4.102800 4.463460 2.540529 4.740833 4.371133 5.572372 3.936830 5.803929 1.095515 5.730689 4.479878 5.224540 6.458300 3.735136 6.809248 1.797781 0.000000 4.056770 6.131425 2.048451 5.492377 4.012467 4.151162 5.306171 5.452212 3.232695 5.939546 5.446898 6.489824 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83624 -18.83552 -18.79188 -13.98801 -10.02796 -9.98284 -9.97641 -9.97542 -9.94749 -9.92843 -9.92664 -9.92222 -9.92135 -9.91388 -9.90650 -1.09073 -1.00653 -0.99244 -0.86956 -0.81106 -0.73813 -0.72633 -0.68347 -0.65968 -0.64791 -0.60140 -0.59093 -0.55924 -0.52472 -0.50806 -0.49388 -0.48259 -0.45245 -0.43750 -0.43199 -0.42796 -0.41270 -0.40427 -0.38809 -0.38033 -0.36651 -0.35803 -0.35494 -0.35218 -0.35123 -0.32348 -0.30776 -0.28491 -0.26302 -0.23977 -0.20765 -0.19505 -0.19318 -0.07878 -0.04428 -0.01344 0.03120 0.04450 0.05019 0.06163 0.07689 0.09889 0.11172 0.11894 0.12432 0.14085 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85925 0.95288 0.89886 1.00859 1.10051 1.33632 0.18617 0.28666 0.45469 1.13235 0.85924 0.95560 0.89571 0.98791 1.12317 1.33103 0.15615 0.31308 0.45206 1.13216 0.85958 0.93114 0.89106 1.29294 1.02709 1.16721 0.40708 0.19517 0.36281 1.15977 0.83031 0.89252 0.73411 1.08569 1.01826 0.82437 0.14126 0.01348 0.28291 1.17418 0.81380 0.77010 0.27151 0.80911 0.94735 0.89293 -0.02716 0.15268 0.21852 1.17420 0.81374 0.75298 0.40834 0.93084 0.93073 0.81612 -0.04399 -0.24938 0.22134 1.17427 0.81379 0.77617 0.26020 0.86090 0.90353 0.85573 -0.07003 0.04157 0.19396 1.17428 0.81380 0.75965 0.36993 0.94505 0.92231 0.78023 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3.1129 -6.1515 -630.7100 -437.2048 -237.7718 2.5237 -4.1968 13.0350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,12,14,10,13,11,8,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:24OOON2C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;s1;;s2s5;s6;s3s5s6;s7s8;s1s2;s8;s4s6;s4s12;s3;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.383137 0.000000 3.142498 4.822710 0.000000 6.253013 6.492468 4.145730 0.000000 1.430042 2.325245 2.499184 4.885283 0.000000 3.805823 4.195629 2.405967 2.461092 2.424346 0.000000 2.335780 1.415868 3.784348 5.079421 1.429482 2.795230 0.000000 4.227268 3.752299 3.749275 2.880540 2.820024 1.450120 2.396528 0.000000 2.548391 3.645317 1.391428 3.774005 1.393848 1.452036 2.462460 2.521444 0.000000 3.658573 2.497585 4.312907 4.317728 2.479896 2.510275 1.381016 1.437240 2.925696 0.000000 1.482689 1.480746 4.521731 7.103100 2.306162 4.661048 2.304901 4.647600 3.673909 3.650449 0.000000 5.658986 4.999186 4.860197 2.451176 4.249782 2.456431 3.731816 1.431832 3.799779 2.512825 6.021569 0.000000 5.049290 5.628806 2.795881 1.351640 3.751370 1.433244 4.227286 2.473260 2.514010 3.798820 6.035319 2.774539 0.000000 6.475989 6.196860 4.975430 1.383445 5.048850 2.788088 4.844783 2.449867 4.239533 3.778778 7.065609 1.397283 2.333908 0.000000 2.901760 5.090419 1.475718 5.615522 2.970402 3.773507 4.398528 4.992396 2.473843 5.262495 4.356940 6.218476 4.267382 6.432332 0.000000 4.499985 2.810911 5.404946 4.981021 3.473311 3.507205 2.168037 2.213009 4.017722 1.092150 4.186463 2.786251 4.683964 4.174340 6.331994 0.000000 2.112416 2.114072 5.226557 7.956516 3.151780 5.515431 3.147094 5.497107 4.485666 4.452843 1.099584 6.855353 6.876920 7.916777 4.897297 4.893365 0.000000 2.123642 2.118395 4.936880 7.523001 2.890534 5.129748 2.891649 5.117721 4.159110 4.138417 1.107363 6.454497 6.465834 7.487555 4.683723 4.617955 1.843117 0.000000 6.271299 5.203752 5.858562 3.431423 4.922479 3.458731 4.119099 2.192383 4.703329 2.755974 6.403510 1.095167 3.868915 2.166538 7.164143 2.580049 7.195343 6.815055 0.000000 5.235491 6.229477 2.437260 2.085274 4.113394 2.186491 4.882827 3.466308 2.734867 4.689210 6.404676 3.868128 1.093804 3.315852 3.815905 5.646797 7.209897 6.812373 4.962164 0.000000 7.557175 7.153997 6.025490 2.099785 6.128647 3.882447 5.841290 3.451958 5.333226 4.682357 8.095760 2.174998 3.301760 1.095276 7.491100 4.904370 8.940285 8.503570 2.513992 4.177788 0.000000 2.720021 4.899401 2.133754 6.073045 2.991850 4.118353 4.354190 5.205630 2.792313 5.317082 4.016177 6.477358 4.745890 6.796460 1.103945 6.344322 4.643555 4.090644 7.366094 4.393623 7.861529 0.000000 2.550491 4.817652 2.135856 6.167611 2.946515 4.168983 4.324455 5.244868 2.800970 5.322286 3.994589 6.537417 4.830377 6.879428 1.102893 6.347112 4.313550 4.503363 7.419206 4.487167 7.951106 1.803011 0.000000 3.987353 6.186829 2.049698 5.932146 4.028938 4.452460 5.449066 5.788701 3.332150 6.222488 5.439419 6.902645 4.632207 6.921192 1.099691 7.306750 5.935179 5.730769 7.907248 3.940852 7.930934 1.808917 1.809741 0.000000 1.0352258 0.5012453 0.3395774 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5886 NPrTT= 30723 LenC2= 5460 LenP2D= 18875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.40D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.875633354853 -703.902027236405 -0.026393881552 -703.994225258940 -0.092198022535 -704.016581705493 -0.022356446553 -704.031415445898 -0.014833740405 -704.032569857690 -0.001154411792 -704.032605916958 -0.000036059268 -704.032622938868 -0.000017021911 -704.032624554236 -0.000001615367 -704.032698032877 -0.000073478641 -704.032698192977 -0.000000160100 -704.032698261078 -0.000000068101 -704.032698484140 -0.000000223062 -704.032698496051 -0.000000011911 -704.032698496191 -0.000000000140 -704.032698496213 -0.000000000022 -704.032698496238 -0.000000000026 -704.032698496 17 7.022408054616e+02 -3.590710288628e+03 1.211272272584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72381610e+00 4.74157690e-01 -6.30592576e-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 6 6 6 6 1 1 1 1 1 1 1 1 1 0.019407804 -0.010444612 0.001648428 0.014264330 0.010345742 -0.000744714 -0.022154782 -0.019716509 0.019529901 0.002765948 -0.021497204 0.002043076 -0.038435690 -0.031571170 0.002500904 -0.004965176 -0.002782458 0.002048361 -0.055003039 0.033906403 -0.005128332 0.010630351 0.010751797 -0.000054545 0.018852337 0.009273447 -0.001751497 0.015031854 0.015241739 -0.001288264 0.075592231 0.008544449 0.001003946 -0.016702320 0.005010142 -0.000804527 -0.026728424 -0.020552095 0.001264625 -0.013330513 0.019120834 -0.002293556 0.012843436 -0.014886053 -0.011253401 -0.001002402 0.004896052 -0.000624376 0.002547848 -0.000360354 -0.006432550 0.001976997 0.000769146 0.006380936 0.000726203 0.005696530 -0.000525552 0.005493791 -0.005489149 0.001073669 -0.006948981 0.003661840 -0.000517245 0.008596712 0.001470296 -0.001372121 0.000145160 0.003715097 -0.006481366 -0.003603676 -0.005103911 0.001778200 0.075592231 0.016300122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -704.062358260927 -704.062444196864 -0.000085935937 -704.062443701863 0.000000495000 -704.062444883492 -0.000001181629 -704.062497241615 -0.000052358123 -704.062497215907 0.000000025708 -704.062497455861 -0.000000239955 -704.062497533127 -0.000000077266 -704.062497553870 -0.000000020743 -704.062497554124 -0.000000000254 -704.062497554133 -0.000000000009 -704.062497554170 -0.000000000037 -704.062497554 12 7.008624864012e+02 -3.544687774417e+03 1.189322550198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825272 -18.824701 -18.808619 -13.991358 -10.030781 -9.989819 -9.987451 -9.982647 -9.955859 -9.936940 -9.931263 -9.929330 -9.928506 -9.918810 -9.912341 -1.043594 -0.984991 -0.957789 -0.857508 -0.797889 -0.727022 -0.718368 -0.677884 -0.652023 -0.642543 -0.585103 -0.576513 -0.553286 -0.512305 -0.494694 -0.482904 -0.470948 -0.448777 -0.434702 -0.431162 -0.421124 -0.404414 -0.401184 -0.377790 -0.377023 -0.364378 -0.351304 -0.342621 -0.340731 -0.322976 -0.319456 -0.305139 -0.293917 -0.278521 -0.239771 -0.208144 -0.195371 -0.190541 -0.075962 -0.052686 -0.015625 0.003969 0.025520 0.044451 0.047745 0.060881 0.089778 0.099621 0.115147 0.120208 0.123604 0.142330 0.153691 0.162319 0.166442 0.168337 0.170904 0.178251 0.190252 0.201969 0.212964 0.227520 0.235359 0.236684 0.248840 0.254967 0.266273 0.268554 0.274457 0.277767 0.284561 0.297968 0.304062 0.311287 0.319292 0.323383 0.344672 0.346218 0.363104 0.370624 0.379725 0.384066 0.394378 0.411608 0.416303 0.422614 0.428682 0.437196 0.456053 0.458208 0.479816 0.496758 0.515089 0.529923 0.549129 0.559168 0.605258 0.611214 0.641525 0.643289 0.647957 0.671552 0.698194 0.713953 0.742848 0.774944 0.785321 0.795313 0.802407 0.825871 0.836918 0.841836 0.866207 0.890013 0.919486 0.942847 0.961823 0.974842 0.990661 1.007736 1.055878 1.063530 1.070159 1.087620 1.091545 1.130000 1.153671 1.180888 1.188626 1.218324 1.282025 1.333054 1.343161 1.361231 1.484347 1.724461 1.755348 1.785893 22.243068 22.446488 22.478338 22.506748 22.545659 22.566036 22.626746 22.669677 22.702737 22.725206 22.773292 31.527922 41.515522 41.530350 41.552508 29.116462 29.116134 29.116396 22.046677 15.959434 15.955139 15.953779 15.953315 15.958161 15.954427 15.954063 15.952830 15.955643 15.953609 15.953677 2.303180 2.543359 2.824361 1.809789 1.666019 1.746532 1.739037 1.737404 1.726001 1.734673 1.754819 1.839701 1.553065 1.886732 1.475433 1.404178 1.433747 1.501070 1.436660 1.665783 1.229008 1.698797 1.310178 1.051444 1.333105 1.679982 1.817202 1.243419 2.167623 2.066896 1.569788 1.921388 2.169505 1.454042 1.477149 1.867027 1.902539 1.790863 1.677149 1.698252 1.602306 2.144368 2.191524 2.042195 2.263887 2.219371 1.260967 1.347045 1.317200 1.367658 1.914021 1.437280 1.642086 1.519014 1.567131 1.484519 1.334459 1.972546 2.868674 1.646122 1.049114 1.546713 1.271625 1.131468 1.660033 1.408275 1.253269 1.222677 1.745946 1.757593 1.834791 1.714134 1.449820 1.309685 1.649674 1.854643 2.458158 2.055270 1.438959 2.291138 1.499261 1.616107 2.272620 2.226365 1.495766 2.204537 2.193508 2.030787 1.862081 1.871770 1.543090 2.471822 2.745824 2.843037 2.199007 1.785952 2.027549 2.825636 3.408857 2.124790 2.294550 2.135065 2.235358 2.426016 2.501319 2.485452 2.743365 2.271564 2.484142 2.740279 2.686473 2.533255 2.933790 2.509124 2.740673 2.799068 2.755174 2.958034 2.852886 2.887796 2.588806 2.672454 2.637884 2.824372 2.924279 2.999069 2.649279 2.694224 2.988765 3.149183 3.045999 3.062039 3.069004 2.805132 3.659622 5.364213 5.493346 5.470002 57.408998 57.392941 57.400763 57.392444 57.405920 57.406029 57.406146 57.405920 57.392983 57.400171 57.381966 80.069025 105.844334 105.841134 105.839325 7.008624864012D+02 PT3295.300S 2017-04-26T11:00:28.000+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 24 O O O N C C C C C C C C C C C H H H H H H H H H -0.216268 -0.206306 -0.266240 0.017332 -0.023023 0.245089 0.189912 0.593254 0.128619 -0.633838 -0.258162 -0.378472 -0.506276 -0.381487 -0.533684 0.262218 0.241143 0.245120 0.249365 0.284217 0.243584 0.245962 0.214786 0.243155 0.00000 -9.98982 -9.98745 -9.98265 -9.95586 -9.93694 -9.93126 -9.92933 -9.92851 -9.91881 -9.91234 -1.04359 -0.98499 -0.95779 -0.85751 -0.79789 -0.72702 -0.71837 -0.67788 -0.65202 -0.64254 -0.58510 -0.57651 -0.55329 -0.51231 -0.49469 -0.48290 -0.47095 -0.44878 -0.43470 -0.43116 -0.42112 -0.40441 -0.40118 -0.37779 -0.37702 -0.36438 -0.35130 -0.34262 -0.34073 -0.32298 -0.31946 -0.30514 -0.29392 -0.27852 -0.23977 -0.20814 -0.19537 -0.19054 -0.07596 -0.05269 -0.01563 0.00397 0.02552 0.04445 0.04775 0.06088 0.08978 0.09962 0.11515 0.12021 0.12360 0.14233 0.15369 0.16232 0.16644 0.16834 0.17090 0.17825 0.19025 0.20197 0.21296 0.22752 0.23536 0.23668 0.24884 0.25497 0.26627 0.26855 0.27446 0.27777 0.28456 0.29797 0.30406 0.31129 0.31929 0.32338 0.34467 0.34622 0.36310 0.37062 0.37973 0.38407 0.39438 0.41161 0.41630 0.42261 0.42868 0.43720 0.45605 0.45821 0.47982 0.49676 0.51509 0.52992 0.54913 0.55917 0.60526 0.61121 0.64152 0.64329 0.64796 0.67155 0.69819 0.71395 0.74285 0.77494 0.78532 0.79531 0.80241 0.82587 0.83692 0.84184 0.86621 0.89001 0.91949 0.94285 0.96182 0.97484 0.99066 1.00774 1.05588 1.06353 1.07016 1.08762 1.09155 1.13000 1.15367 1.18089 1.18863 1.21832 1.28202 1.33305 1.34316 1.36123 1.48435 1.72446 1.75535 1.78589 22.24307 22.44649 22.47834 22.50675 22.54566 22.56604 22.62675 22.66968 22.70274 22.72521 22.77329 31.52792 41.51552 41.53035 41.55251 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85925 0.95102 0.91969 0.96810 1.11388 1.32277 0.21836 0.32650 0.46775 1.13242 0.85924 0.95459 0.91086 0.95609 1.12594 1.32470 0.18036 0.34569 0.46806 1.13231 0.85939 0.94336 0.90194 1.12365 1.00043 1.30940 0.30987 0.21127 0.47283 1.15981 0.83030 0.89284 0.74926 1.08717 1.00014 0.82154 0.15237 0.01973 0.28783 1.17429 0.81394 0.75875 0.34252 0.77317 0.91813 0.89567 -0.01702 0.08782 0.24661 1.17428 0.81382 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19 20 21 22 23 24 O O O N C C C C C C C C C C C H H H H H H H H H -0.279744 -0.257947 -0.264440 -0.000989 0.006111 0.201040 0.234132 0.546249 0.097765 -0.603893 -0.196824 -0.357528 -0.476102 -0.353774 -0.507187 0.262340 0.244930 0.232663 0.239335 0.284206 0.238980 0.230841 0.241876 0.237960 0.00000 1.93963294e+00 1.79361374e-01 1.73316579e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9301 0.4559 0.4405 4.9706 -84.3228 -78.7774 -88.4625 -11.3194 0.3738 1.2217 -0.4686 5.0768 -4.6083 -11.3194 0.3738 1.2217 101.8963 -19.2067 36.8808 0.9935 33.6745 14.9166 12.0614 -1.9552 11.5302 -0.1556 -2537.3190 -1164.4692 -127.6229 -46.3163 50.9384 -55.9407 -21.9048 66.6064 -42.7359 -653.3546 -461.6075 -251.4450 -9.1542 16.0952 19.6961 0 -704.0624976 7.27E-9 3.558E-5 -0.3483641,3.7744931,-3.4261289,-8.4157128,0.2779295,0.9082744 C01 [X(C11H9N1O3)] 1.9396329 0.1793614 0.1733166 @ 0.000066714 0.000058716 0.000031415 -0.000057016 0.000017107 0.000008076 -0.000130295 0.000062227 0.000018935 0.000011704 -0.000017032 -0.000003623 -0.000053503 0.000033130 -0.000022345 -0.000002087 0.000029510 -0.000001558 0.000059428 -0.000028739 -0.000011818 0.000005928 -0.000042776 0.000002390 0.000058699 -0.000003615 -0.000005479 -0.000029069 -0.000012198 0.000007426 -0.000013143 -0.000080521 -0.000014940 -0.000012991 -0.000000919 0.000006281 -0.000000419 0.000005789 0.000013637 0.000016272 0.000036263 -0.000004562 0.000154187 -0.000067563 -0.000009637 0.000006461 -0.000002820 0.000002951 -0.000000037 0.000008729 0.000007218 -0.000001577 0.000000959 -0.000005700 0.000004099 -0.000004937 0.000001769 -0.000009201 0.000005896 -0.000010193 0.000003525 -0.000008244 0.000003955 -0.000029417 -0.000006680 -0.000016709 -0.000029162 0.000002604 0.000010438 -0.000019102 0.000015113 -0.000007926 194.12259999999992 AuxInfo=1/0/N:15,12,14,10,13,11,8,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:24OOON2C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;s1;;s2s5;s6;s3s5s6;s7s8;s1s2;s8;s4s6;s4s12;s3;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000021336 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,12,14,10,13,11,8,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:24OOON2C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;s1;;s2s5;s6;s3s5s6;s7s8;s1s2;s8;s4s6;s4s12;s3;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29477.inp" -scrdir="/scratch/" chk=000021336-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 000021336 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 12 12 12 12 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 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 2 0 0 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 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| 0.000142 0.000052 0.028325 0.008726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.098154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.4402421773 168 396 168 53 53 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 0 194.12259999999992 AuxInfo=1/0/N:15,12,14,10,13,11,8,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:24OOON2C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;s1;;s2s5;s6;s3s5s6;s7s8;s1s2;s8;s4s6;s4s12;s3;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.383137 0.000000 3.142498 4.822710 0.000000 6.253013 6.492467 4.145729 0.000000 1.430042 2.325245 2.499184 4.885283 0.000000 3.805823 4.195629 2.405967 2.461092 2.424346 0.000000 2.335779 1.415868 3.784348 5.079421 1.429482 2.795230 0.000000 4.227268 3.752299 3.749275 2.880540 2.820024 1.450120 2.396528 0.000000 2.548391 3.645317 1.391427 3.774005 1.393848 1.452036 2.462460 2.521444 0.000000 3.658573 2.497585 4.312907 4.317728 2.479896 2.510275 1.381016 1.437240 2.925696 0.000000 1.482689 1.480746 4.521731 7.103099 2.306162 4.661048 2.304901 4.647600 3.673909 3.650449 0.000000 5.658985 4.999185 4.860197 2.451177 4.249782 2.456431 3.731816 1.431832 3.799779 2.512824 6.021568 0.000000 5.049290 5.628806 2.795881 1.351639 3.751371 1.433244 4.227287 2.473260 2.514011 3.798821 6.035319 2.774539 0.000000 6.475989 6.196860 4.975430 1.383445 5.048850 2.788088 4.844783 2.449866 4.239533 3.778778 7.065608 1.397283 2.333907 0.000000 2.901761 5.090420 1.475718 5.615521 2.970402 3.773507 4.398528 4.992396 2.473843 5.262496 4.356940 6.218476 4.267382 6.432332 0.000000 4.499984 2.810910 5.404946 4.981021 3.473311 3.507204 2.168037 2.213008 4.017722 1.092149 4.186463 2.786250 4.683964 4.174340 6.331994 0.000000 2.112416 2.114073 5.226556 7.956516 3.151780 5.515431 3.147094 5.497108 4.485666 4.452844 1.099584 6.855353 6.876920 7.916777 4.897297 4.893365 0.000000 2.123642 2.118396 4.936879 7.523000 2.890533 5.129748 2.891649 5.117721 4.159110 4.138417 1.107364 6.454496 6.465834 7.487555 4.683723 4.617955 1.843118 0.000000 6.271298 5.203751 5.858562 3.431423 4.922478 3.458730 4.119099 2.192382 4.703328 2.755973 6.403510 1.095167 3.868915 2.166538 7.164143 2.580049 7.195343 6.815054 0.000000 5.235491 6.229477 2.437259 2.085274 4.113394 2.186491 4.882827 3.466308 2.734867 4.689211 6.404676 3.868129 1.093804 3.315852 3.815904 5.646797 7.209897 6.812373 4.962164 0.000000 7.557175 7.153997 6.025490 2.099786 6.128647 3.882448 5.841291 3.451958 5.333226 4.682357 8.095760 2.174999 3.301760 1.095276 7.491100 4.904371 8.940285 8.503570 2.513993 4.177788 0.000000 2.720022 4.899401 2.133754 6.073045 2.991851 4.118353 4.354191 5.205631 2.792313 5.317082 4.016178 6.477358 4.745891 6.796460 1.103945 6.344322 4.643555 4.090644 7.366094 4.393623 7.861530 0.000000 2.550491 4.817652 2.135856 6.167611 2.946515 4.168984 4.324455 5.244869 2.800970 5.322286 3.994590 6.537417 4.830378 6.879428 1.102893 6.347111 4.313549 4.503363 7.419205 4.487167 7.951106 1.803011 0.000000 3.987353 6.186829 2.049698 5.932146 4.028938 4.452460 5.449067 5.788701 3.332150 6.222488 5.439420 6.902645 4.632208 6.921192 1.099691 7.306749 5.935178 5.730768 7.907248 3.940852 7.930935 1.808916 1.809741 0.000000 C11H9NO3 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 0 194.12259999999992 AuxInfo=1/0/N:15,12,14,10,13,11,8,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:24OOON2C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;s1;;s2s5;s6;s3s5s6;s7s8;s1s2;s8;s4s6;s4s12;s3;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0352256 0.5012453 0.3395774 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= 5886 NPrTT= 30723 LenC2= 5460 LenP2D= 18875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.40D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.921988190380 -703.936716919485 -0.014728729106 -704.027746725637 -0.091029806151 -704.047088261404 -0.019341535767 -704.061092672629 -0.014004411225 -704.062362048546 -0.001269375917 -704.062411102263 -0.000049053717 -704.062425595661 -0.000014493399 -704.062427873425 -0.000002277764 -704.062464644275 -0.000036770850 -704.062464549822 0.000000094453 -704.062464810817 -0.000000260995 -704.062464865804 -0.000000054987 -704.062464876768 -0.000000010964 -704.062464877136 -0.000000000368 -704.062464877141 -0.000000000004 -704.062464877140 0.000000000000 -704.062464877 17 7.008626292124e+02 -3.544687932238e+03 1.189322595971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190885. 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= 14196 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= 8.13D-15 1.33D-09 XBig12= 6.05D+02 1.62D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.13D-15 1.33D-09 XBig12= 1.88D+02 2.17D+00. 72 vectors produced by pass 2 Test12= 8.13D-15 1.33D-09 XBig12= 1.63D+00 1.29D-01. 72 vectors produced by pass 3 Test12= 8.13D-15 1.33D-09 XBig12= 2.01D-03 4.96D-03. 60 vectors produced by pass 4 Test12= 8.13D-15 1.33D-09 XBig12= 4.01D-07 8.51D-05. 14 vectors produced by pass 5 Test12= 8.13D-15 1.33D-09 XBig12= 2.29D-11 5.29D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.33D-09 XBig12= 3.24D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 364 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.565 0.972 148.141 -0.608 -0.149 61.720 440.226 24.851 325.030 1.709 -0.434 94.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1135.300S 2017-04-26T11:08:10.000+02:00 -18.82527 -18.82470 -18.80862 -13.99135 -10.03078 -9.98982 -9.98745 -9.98264 -9.95586 -9.93694 -9.93126 -9.92933 -9.92850 -9.91881 -9.91234 -1.04359 -0.98499 -0.95779 -0.85750 -0.79789 -0.72702 -0.71837 -0.67789 -0.65202 -0.64254 -0.58510 -0.57651 -0.55328 -0.51230 -0.49469 -0.48290 -0.47095 -0.44878 -0.43470 -0.43116 -0.42112 -0.40441 -0.40118 -0.37779 -0.37703 -0.36438 -0.35131 -0.34262 -0.34073 -0.32297 -0.31946 -0.30514 -0.29392 -0.27852 -0.23977 -0.20814 -0.19537 -0.19054 -0.07596 -0.05269 -0.01563 0.00397 0.02552 0.04445 0.04775 0.06089 0.08978 0.09962 0.11515 0.12021 0.12360 0.14232 0.15369 0.16232 0.16644 0.16834 0.17091 0.17825 0.19025 0.20197 0.21297 0.22752 0.23536 0.23669 0.24883 0.25496 0.26622 0.26857 0.27445 0.27776 0.28456 0.29797 0.30405 0.31127 0.31930 0.32340 0.34468 0.34622 0.36310 0.37066 0.37974 0.38408 0.39438 0.41163 0.41631 0.42263 0.42871 0.43722 0.45606 0.45823 0.47982 0.49678 0.51510 0.52994 0.54917 0.55918 0.60527 0.61122 0.64153 0.64328 0.64797 0.67155 0.69820 0.71396 0.74286 0.77494 0.78532 0.79535 0.80242 0.82588 0.83690 0.84184 0.86621 0.89001 0.91948 0.94284 0.96182 0.97483 0.99064 1.00775 1.05588 1.06352 1.07016 1.08763 1.09152 1.12999 1.15364 1.18087 1.18857 1.21835 1.28203 1.33300 1.34314 1.36124 1.48435 1.72446 1.75537 1.78590 22.24307 22.44649 22.47834 22.50675 22.54566 22.56603 22.62675 22.66967 22.70274 22.72520 22.77329 31.52793 41.51552 41.53035 41.55251 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 C C C C H H H H H H H H H -0.279755 -0.257985 -0.264453 -0.000918 0.006017 0.200931 0.234324 0.546320 0.097653 -0.603881 -0.196796 -0.357461 -0.476035 -0.353855 -0.507120 0.262341 0.244916 0.232659 0.239325 0.284153 0.238992 0.230817 0.241860 0.237952 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 15 O O O N C C C C C C C C C C C -0.279755 -0.257985 -0.264453 -0.000918 0.006017 0.200931 0.234324 0.546320 0.097653 -0.341541 0.280779 -0.118136 -0.191882 -0.114863 0.203509 0.00000 -1.90941356e+00 -3.33770924e-01 2.59230000e-01 2.09565139e+02 9.71988569e-01 1.48140850e+02 -6.07840361e-01 -1.49315281e-01 6.17202409e+01 -11.6579 -6.4949 -0.0012 -0.0009 -0.0007 3.9041 35.8356 87.1301 128.1631 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 35.8011 87.1221 128.1622 134.7208 155.2519 190.8260 192.5843 252.4853 295.4877 306.1441 337.2317 392.6908 427.1611 431.4013 520.5858 557.5243 590.4632 596.0285 670.6844 686.2221 691.6136 733.5475 782.9596 819.6910 840.0928 850.0052 872.8326 901.4994 922.1900 937.6749 965.7454 984.1345 1009.4756 1035.3341 1078.5022 1110.4871 1119.2230 1135.5959 1162.1620 1181.7600 1184.6986 1261.7813 1273.0713 1330.1538 1357.9969 1368.7012 1405.8406 1416.3201 1444.1877 1453.1771 1461.8559 1463.2426 1480.4085 1483.9361 1572.0731 1613.9035 1633.7702 2993.3498 2995.3213 3099.0585 3121.8428 3132.5597 3136.5002 3154.8814 3160.1486 3181.7524 3.0254 3.6889 2.9350 4.4949 1.9236 2.8694 2.4548 5.5867 5.3226 6.0247 4.8002 8.1073 3.7068 6.1163 7.4631 3.7568 6.5075 6.6642 6.8923 7.0342 8.8730 7.4381 2.4552 1.5788 6.5119 5.2027 1.6083 7.9824 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