Gaussian 09 GINC-KIMIK2033 CBGUSER 000207577 EM64L-G09RevD.01 13-Nov-2017 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 210.12529999999992 0 1 AuxInfo=1/0/N:14,16,13,8,15,7,11,12,9,10,6,5,4,2,3,1/CRV:1.3,2.3,3.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:27OO1O1NNN2CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;;;s4;s7;s2s5s8;s3s4s5;s1;s6s11;s12;s13;s6;s14s15;s7;s7;s8;s8;s5;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17893.inp" -scrdir="/scratch/" chk=000207577.chk nprocshared=4 mem=7GB #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 000207577 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 11 11 11 12 13 13 14 14 15 15 16 4 11 9 10 7 10 9 10 21 12 15 8 17 18 9 19 20 12 22 23 13 14 24 16 25 16 26 27 1.413 1.4784 1.2097 1.2094 1.4979 1.4563 1.4243 1.4279 1.0318 1.3629 1.357 1.5275 1.1162 1.1136 1.5095 1.1167 1.1132 1.5054 1.1052 1.1083 1.4065 1.3974 1.0901 1.3976 1.0902 1.4057 1.0965 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 1 1 7 9 9 10 12 4 4 4 8 8 17 7 7 7 9 9 19 2 2 5 3 3 4 1 1 1 12 12 22 6 6 11 12 12 14 13 13 16 6 6 16 14 14 15 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 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 16 16 16 11 7 10 10 10 21 21 15 8 17 18 17 18 18 9 19 20 19 20 20 5 8 8 4 5 5 12 22 23 22 23 23 11 13 13 14 24 24 16 25 25 16 26 26 15 27 27 108.7681 105.6456 109.3739 116.396 125.5714 117.7997 116.6155 117.8676 108.7998 107.0203 112.0103 110.9169 111.4552 106.5471 113.6194 110.4502 110.1861 107.965 109.283 104.9537 118.7945 125.2215 115.9684 123.7254 120.5253 115.3929 102.6375 109.2864 108.5974 113.5286 111.9554 110.4428 115.78 122.7926 121.4212 118.4607 119.9961 121.5431 119.4459 120.1715 120.3823 122.7599 115.8774 121.3625 118.6702 120.8982 120.4317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 11 11 4 4 4 1 1 1 10 10 10 1 1 7 7 10 10 21 21 9 9 21 21 15 15 12 12 4 4 4 17 17 17 18 18 18 7 7 19 19 20 20 1 1 22 22 23 23 6 6 11 11 12 12 24 24 13 13 25 25 6 6 26 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 11 11 11 7 7 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 12 12 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 7 10 12 22 23 8 17 18 8 17 18 3 5 3 5 2 8 2 8 3 4 3 4 11 13 16 26 9 19 20 9 19 20 9 19 20 2 5 2 5 2 5 6 13 6 13 6 13 14 24 14 24 16 25 16 25 15 27 15 27 14 27 14 27 -138.5698 95.424 178.5806 57.79 -62.7521 -175.8162 64.2752 -52.1486 -54.2427 -174.1513 69.4249 -36.6441 150.1961 -156.2265 30.6137 -178.5248 2.8364 2.8602 -175.7786 -177.0023 -3.6056 1.6274 175.0241 -178.6906 0.411 -0.6256 179.5477 51.7046 -69.785 174.7148 169.1647 47.6751 -67.8251 -72.2931 166.2173 50.7171 153.6837 -27.7765 -83.4505 95.0893 30.1794 -151.2808 -136.4521 44.433 -18.6248 162.2603 107.2668 -71.8481 0.0917 179.983 179.1437 -0.9651 -0.393 179.8226 179.7175 -0.0669 0.1952 -179.7671 179.9791 0.0169 0.3305 -179.7071 -179.8522 0.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6194 LenP2D= 20717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.83D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00413 0.00635 0.00711 0.00847 0.00978 0.01239 0.01341 0.01362 0.01661 0.02031 0.02071 0.02079 0.02096 0.02120 0.02195 0.02637 0.02737 0.03627 0.04501 0.04728 0.05453 0.05932 0.07157 0.07437 0.08853 0.09173 0.09517 0.10897 0.12039 0.13738 0.15831 0.15928 0.15998 0.16004 0.16021 0.18345 0.20189 0.21436 0.21991 0.22279 0.22446 0.23904 0.23999 0.24553 0.24655 0.25941 0.27377 0.28981 0.30492 0.31337 0.31923 0.31960 0.32068 0.32260 0.32271 0.32804 0.33100 0.33939 0.34093 0.34800 0.34943 0.35153 0.35406 0.38982 0.40502 0.41351 0.42671 0.44072 0.45291 0.45760 0.49784 0.52568 0.53254 0.91262 1.00987 RFO step: Lambda=-4.90732600D-08. 1 2 0.00064979 0.00000023 0.00000030 0.00000028 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 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.73989 2.85316 2.37686 2.38064 2.79279 2.64511 2.66014 2.69526 1.93824 2.58604 2.58181 2.91150 2.08163 2.09620 2.88744 2.09207 2.08209 2.85595 2.08522 2.08576 2.68046 2.66638 2.06917 2.67476 2.06961 2.67051 2.07117 2.06883 1.93254 1.97464 1.99270 2.12023 2.23599 2.04574 1.99960 2.05003 1.89861 1.87968 1.92737 1.93201 1.93881 1.88661 1.96642 1.92277 1.93244 1.87679 1.88599 1.87626 2.11663 2.17036 1.99563 2.18431 2.11601 1.98203 1.86052 1.91477 1.87993 1.92402 1.94746 1.93499 2.03215 2.15071 2.10032 2.06718 2.07905 2.13694 2.07701 2.10171 2.10445 2.15155 2.02122 2.11039 2.06979 2.11668 2.09671 -2.13240 1.62849 -2.62171 1.57835 -0.52948 2.95553 0.86074 -1.19568 -0.85603 -2.95082 1.27594 -0.33066 2.85440 -2.79598 0.38908 3.11918 0.01215 0.04713 -3.05990 -3.02912 0.07091 0.04448 -3.13867 -3.12262 0.01440 -0.01538 3.13422 0.86913 -1.22660 2.98347 2.93117 0.83543 -1.23768 -1.25589 2.93156 0.85845 2.67805 -0.49933 -1.48310 1.62271 0.53743 -2.63994 -2.15038 0.99565 -0.07327 3.07276 2.08479 -1.05237 -0.00432 3.13270 3.13252 -0.01364 -0.00526 3.14018 3.14106 0.00331 0.00438 -3.13950 -3.14106 -0.00176 0.00625 -3.13309 3.13944 0.00011 0.00006 -0.00006 0.00004 -0.00005 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00002 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -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 -0.00007 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 0.00009 0.00001 0.00006 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00028 -0.00020 -0.00024 -0.00022 -0.00003 -0.00001 0.00001 0.00022 0.00024 0.00026 -0.00001 0.00001 -0.00029 -0.00027 0.00003 -0.00004 0.00009 0.00003 0.00020 0.00018 0.00013 0.00012 -0.00017 0.00002 0.00008 -0.00006 -0.00005 -0.00007 -0.00004 -0.00004 -0.00006 -0.00003 -0.00008 -0.00009 -0.00007 -0.00010 -0.00003 -0.00007 0.00000 -0.00010 -0.00004 0.00005 -0.00013 0.00008 -0.00010 0.00009 -0.00010 -0.00008 -0.00016 0.00012 0.00004 0.00004 0.00001 0.00012 0.00009 0.00005 0.00001 0.00008 0.00004 -0.00012 -0.00007 0.00003 0.00007 0.00027 -0.00026 0.00005 -0.00002 -0.00001 0.00010 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00011 0.00000 0.00005 0.00003 0.00006 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00007 -0.00006 -0.00027 -0.00016 0.00004 -0.00003 0.00000 -0.00002 -0.00004 -0.00003 0.00001 -0.00007 0.00007 0.00006 0.00000 -0.00001 0.00005 -0.00004 -0.00007 0.00007 0.00006 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00005 0.00001 0.00009 -0.00005 0.00005 -0.00014 0.00003 0.00003 -0.00006 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00060 0.00012 -0.00040 -0.00037 -0.00026 0.00047 0.00059 0.00054 -0.00035 -0.00022 -0.00028 -0.00061 -0.00040 0.00015 0.00036 -0.00004 -0.00007 -0.00004 -0.00008 0.00006 -0.00014 0.00006 -0.00014 0.00027 -0.00003 -0.00010 -0.00005 0.00015 0.00021 0.00009 0.00005 0.00010 -0.00001 0.00012 0.00018 0.00006 0.00003 0.00007 -0.00001 0.00003 0.00002 0.00006 -0.00050 -0.00021 -0.00048 -0.00019 -0.00067 -0.00038 0.00010 0.00000 -0.00021 -0.00031 -0.00004 -0.00005 0.00006 0.00005 -0.00007 -0.00003 -0.00007 -0.00002 0.00015 0.00011 0.00010 0.00006 0.00020 -0.00025 0.00005 -0.00004 -0.00003 0.00013 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00012 -0.00001 0.00006 0.00004 0.00007 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00025 -0.00010 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00010 0.00009 0.00004 0.00003 0.00000 0.00004 -0.00004 -0.00008 0.00005 0.00007 -0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00007 0.00002 0.00007 -0.00002 0.00003 -0.00015 0.00006 0.00004 -0.00010 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00003 -0.00063 -0.00016 -0.00060 -0.00062 -0.00049 0.00044 0.00058 0.00055 -0.00012 0.00002 -0.00002 -0.00061 -0.00039 -0.00014 0.00008 -0.00001 -0.00011 0.00005 -0.00005 0.00025 0.00004 0.00019 -0.00002 0.00010 -0.00001 -0.00002 -0.00011 0.00010 0.00014 0.00005 0.00001 0.00004 -0.00004 0.00005 0.00008 0.00000 -0.00007 0.00004 -0.00008 0.00003 -0.00008 0.00002 -0.00044 -0.00034 -0.00039 -0.00029 -0.00058 -0.00048 0.00002 -0.00016 -0.00009 -0.00027 -0.00001 -0.00005 0.00018 0.00014 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00003 0.00013 0.00013 2.74009 2.85291 2.37690 2.38060 2.79277 2.64523 2.66011 2.69526 1.93824 2.58601 2.58180 2.91151 2.08160 2.09618 2.88745 2.09204 2.08209 2.85607 2.08521 2.08582 2.68050 2.66645 2.06921 2.67478 2.06962 2.67051 2.07118 2.06884 1.93254 1.97467 1.99244 2.12014 2.23603 2.04571 1.99958 2.05001 1.89859 1.87965 1.92738 1.93190 1.93890 1.88665 1.96644 1.92277 1.93248 1.87674 1.88591 1.87631 2.11670 2.17034 1.99558 2.18430 2.11602 1.98203 1.86058 1.91479 1.87999 1.92399 1.94750 1.93484 2.03221 2.15075 2.10022 2.06714 2.07908 2.13696 2.07700 2.10170 2.10448 2.15158 2.02123 2.11035 2.06979 2.11671 2.09668 -2.13303 1.62833 -2.62231 1.57773 -0.52997 2.95597 0.86132 -1.19514 -0.85615 -2.95080 1.27592 -0.33127 2.85401 -2.79612 0.38916 3.11918 0.01205 0.04718 -3.05995 -3.02887 0.07095 0.04468 -3.13869 -3.12252 0.01439 -0.01540 3.13410 0.86924 -1.22646 2.98352 2.93117 0.83548 -1.23773 -1.25584 2.93165 0.85844 2.67798 -0.49929 -1.48318 1.62274 0.53735 -2.63992 -2.15082 0.99531 -0.07366 3.07247 2.08421 -1.05284 -0.00430 3.13255 3.13243 -0.01391 -0.00527 3.14013 3.14124 0.00345 0.00436 -3.13952 -3.14104 -0.00174 0.00628 -3.13305 3.13958 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.003308 0.000650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.727431e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 11 11 11 12 13 13 14 14 15 15 16 4 11 9 10 7 10 9 10 21 12 15 8 17 18 9 19 20 12 22 23 13 14 24 16 25 16 26 27 1.4499 1.5098 1.2578 1.2598 1.4779 1.3997 1.4077 1.4263 1.0257 1.3685 1.3662 1.5407 1.1015 1.1093 1.528 1.1071 1.1018 1.5113 1.1035 1.1037 1.4184 1.411 1.095 1.4154 1.0952 1.4132 1.096 1.0948 -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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 1 1 7 9 9 10 12 4 4 4 8 8 17 7 7 7 9 9 19 2 2 5 3 3 4 1 1 1 12 12 22 6 6 11 12 12 14 13 13 16 6 6 16 14 14 15 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 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 16 16 16 11 7 10 10 10 21 21 15 8 17 18 17 18 18 9 19 20 19 20 20 5 8 8 4 5 5 12 22 23 22 23 23 11 13 13 14 24 24 16 25 25 16 26 26 15 27 27 110.7265 113.1387 114.173 121.4805 128.1128 117.2122 114.5684 117.4581 108.7821 107.6975 110.4304 110.6958 111.0854 108.0947 112.6673 110.1665 110.7209 107.532 108.0592 107.5016 121.2738 124.3526 114.3414 125.1519 121.2386 113.562 106.5997 109.7085 107.7118 110.238 111.5813 110.8666 116.4334 123.2263 120.3398 118.4405 119.121 122.4379 119.0039 120.4194 120.5763 123.2747 115.8074 120.9163 118.5903 121.277 120.1325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 11 4 4 4 1 1 1 10 10 10 1 1 7 7 10 10 21 21 9 9 21 21 15 15 12 12 4 4 4 17 17 17 18 18 18 7 7 19 19 20 20 1 1 22 22 23 23 6 6 11 11 12 12 24 24 13 13 25 25 6 6 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 11 11 11 7 7 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 12 12 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 7 10 12 22 23 8 17 18 8 17 18 3 5 3 5 2 8 2 8 3 4 3 4 11 13 16 26 9 19 20 9 19 20 9 19 20 2 5 2 5 2 5 6 13 6 13 6 13 14 24 14 24 16 25 16 25 15 27 15 27 14 27 14 -122.1777 93.3057 -150.2129 90.4326 -30.3371 169.3395 49.3168 -68.5076 -49.0469 -169.0696 73.106 -18.9453 163.545 -160.1977 22.2926 178.7161 0.6964 2.7002 -175.3195 -173.5557 4.063 2.5487 -179.8327 -178.913 0.8249 -0.8811 179.5774 49.7978 -70.279 170.9403 167.9434 47.8667 -70.9141 -71.9571 167.9662 49.1854 153.4407 -28.6094 -84.9755 92.9744 30.7927 -151.2574 -123.2077 57.0463 -4.1978 176.0562 119.4497 -60.2963 -0.2477 179.4906 179.4803 -0.7814 -0.3014 179.9188 179.9694 0.1897 0.251 -179.88 -179.9696 -0.1007 0.3579 -179.5126 179.8768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:14,16,13,8,15,7,11,12,9,10,6,5,4,2,3,1/CRV:1.3,2.3,3.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:27OO1O1NNN2CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;;;s4;s7;s2s5s8;s3s4s5;s1;s6s11;s12;s13;s6;s14s15;s7;s7;s8;s8;s5;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.363407 0.000000 2.716420 4.562190 0.000000 1.413019 4.094208 2.353534 0.000000 3.586588 2.269743 2.292553 2.437914 0.000000 3.466667 8.726270 5.395449 4.633046 6.889897 0.000000 2.319866 3.655448 3.617527 1.497856 2.821878 5.454355 0.000000 3.672767 2.418304 4.130316 2.459950 2.487969 6.817095 1.527468 0.000000 4.169752 1.209690 3.616474 2.886308 1.424289 7.517483 2.541522 1.509493 0.000000 2.341536 3.603711 1.209354 1.456326 1.427943 5.520253 2.510779 2.923131 2.536497 0.000000 1.478432 6.407164 3.128108 2.350881 4.500695 2.430706 3.510512 4.717263 5.209098 3.136237 0.000000 2.329364 7.651967 4.168919 3.604951 5.726812 1.362864 4.537047 5.918256 6.455392 4.336896 1.505425 0.000000 2.759255 7.903307 4.274545 4.127938 5.931283 2.431486 4.969280 6.391099 6.758769 4.583408 2.540153 1.406532 0.000000 4.090131 9.228034 5.618073 5.485645 7.291579 2.811811 6.209152 7.676289 8.094767 5.964690 3.805224 2.409218 1.397387 0.000000 4.550351 9.897697 6.462108 5.829003 8.043482 1.357016 6.562881 7.993120 8.693729 6.663133 3.682525 2.329774 2.759018 2.411296 0.000000 4.839675 10.161776 6.597332 6.225292 8.259072 2.425249 6.924911 8.409023 8.987847 6.892296 4.259160 2.754826 2.413752 1.397611 1.405680 0.000000 2.568039 4.556764 4.442382 2.113842 3.870273 5.099423 1.116225 2.190098 3.498200 3.423742 3.512481 4.421777 5.041834 6.179910 6.190095 6.694764 0.000000 2.542890 3.913076 3.896770 2.175793 3.155659 5.712320 1.113643 2.194940 2.926546 2.896253 3.955685 4.703747 4.835784 5.977240 6.667290 6.817479 1.787240 0.000000 4.077739 2.894137 4.516993 2.800277 3.024504 6.899012 2.184486 1.116659 2.136653 3.375286 4.831605 6.148043 6.832953 8.135270 8.149964 8.735322 2.465197 3.111409 0.000000 4.486205 2.629626 5.138956 3.432977 3.370088 7.565215 2.178504 1.113201 2.151191 3.932845 5.621733 6.709007 7.118008 8.330705 8.677580 9.055326 2.587093 2.484374 1.768519 0.000000 4.400948 2.493020 2.507439 3.365058 1.031803 7.609402 3.842904 3.425211 2.112816 2.103275 5.218243 6.404680 6.504616 7.844411 8.734415 8.879113 4.900407 4.080986 3.906763 4.217437 0.000000 2.118175 6.526364 3.830445 2.582944 4.844823 2.573791 3.547936 4.631681 5.336748 3.624414 1.105223 2.194596 3.459229 4.593160 3.923777 4.786374 3.284307 4.212484 4.515134 5.507733 5.642170 0.000000 2.111653 6.361968 2.533866 2.614291 4.280166 3.102290 4.024494 5.017379 5.217928 2.895938 1.108259 2.177642 2.960937 4.238068 4.286829 4.784189 4.247882 4.513842 5.093537 6.027009 4.824566 1.818072 0.000000 2.534466 7.219911 3.592533 3.770827 5.226982 3.406041 4.614755 5.957431 6.132819 3.954434 2.757498 2.167861 1.090070 2.175933 3.848377 3.413666 4.917179 4.360114 6.523421 6.684261 5.716704 3.807277 2.984046 0.000000 4.775823 9.638538 6.064305 6.139255 7.722229 3.902028 6.798082 8.246267 8.559890 6.466409 4.696737 3.404369 2.161623 1.090218 3.407026 2.164062 6.867363 6.416621 8.811203 8.852198 8.197767 5.564470 5.045268 2.515615 0.000000 5.470226 10.760738 7.418240 6.679268 8.958655 2.083928 7.367058 8.765470 9.551829 7.588854 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V -18.81357 -18.76738 -18.76708 -14.08372 -14.05684 -14.00200 -10.04922 -10.03357 -9.96237 -9.95061 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6.492436 3.703673 2.337414 2.775844 2.432050 0.000000 4.952073 10.188456 5.888695 6.259754 7.970621 2.445861 7.389471 8.681931 8.985301 6.550974 4.283649 2.772832 2.435368 1.415422 1.413171 0.000000 2.594410 4.598860 4.451338 2.094593 3.812166 5.406205 1.101549 2.187862 3.498010 3.384756 3.414397 4.717774 5.522243 6.815759 6.674733 7.326618 0.000000 2.787650 3.947403 3.984341 2.135202 3.118925 6.108967 1.109259 2.198613 2.923881 2.919542 4.138312 5.192640 5.582199 6.824331 7.216175 7.569062 1.789660 0.000000 4.062450 2.934581 4.506151 2.794230 2.976845 6.951677 2.185277 1.107077 2.139964 3.329597 4.586374 6.060601 6.693354 8.098283 8.260852 8.808562 2.459426 3.105488 0.000000 4.611013 2.638067 5.188796 3.414399 3.331567 7.821554 2.188364 1.101795 2.142991 3.931303 5.560571 6.924189 7.453963 8.812557 9.076994 9.560787 2.609783 2.483133 1.781353 0.000000 4.443936 2.535329 2.510599 3.275504 1.025675 7.493086 3.800355 3.403504 2.086643 2.074302 5.249112 6.175950 5.943825 7.187602 8.461814 8.377978 4.835124 4.035219 3.858282 4.178919 0.000000 2.149619 6.822199 4.285129 2.945448 5.169711 2.510758 3.671505 4.757302 5.592488 3.997043 1.103451 2.157634 3.450917 4.588029 3.875376 4.761353 3.223051 4.361033 4.567675 5.575765 5.987772 0.000000 2.124098 6.053531 2.874495 2.459053 4.124097 3.189794 3.724663 4.516249 4.872539 2.896821 1.103739 2.174715 2.871166 4.192332 4.357355 4.803979 3.781073 4.484815 4.318792 5.541272 4.743971 1.817547 0.000000 2.787328 7.016501 2.492416 3.587559 4.713160 3.422219 4.951799 5.987757 5.900959 3.359377 2.736931 2.173148 1.094959 2.201641 3.869274 3.446947 5.338693 5.156440 6.243282 6.955040 4.987511 3.802561 2.808039 0.000000 4.989794 9.505602 4.932542 6.047860 7.196891 3.937079 7.315909 8.476831 8.412984 5.882292 4.718096 3.431986 2.180639 1.095192 3.432919 2.186311 7.576314 7.378269 8.749405 9.398075 7.365845 5.572070 4.975000 2.552914 0.000000 5.470122 10.918841 7.112603 6.821273 8.890440 2.090845 7.720335 9.039640 9.668734 7.483072 4.539709 3.311641 3.871288 3.436242 1.096015 2.188574 7.343017 8.013813 9.012591 9.833502 9.481955 4.495215 5.219541 4.963960 4.356822 0.000000 6.015107 11.227020 6.856527 7.329675 8.988781 3.423586 8.448182 9.756657 10.034210 7.577845 5.377172 3.866882 3.438831 2.193391 2.179195 1.094777 8.383802 8.579600 9.900384 10.625565 9.352636 5.822838 5.881348 4.375065 2.540925 2.525875 0.000000 1.7604116 0.2238315 0.2039658 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 7021 NPrTT= 36415 LenC2= 6177 LenP2D= 20673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.89D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -776.271276514066 -776.047331533245 0.223944980821 -776.485823215395 -0.438491682150 -776.566549147557 -0.080725932162 -776.571541020627 -0.004991873070 -776.575302627190 -0.003761606563 -776.575482894095 -0.000180266905 -776.575507361855 -0.000024467760 -776.575511786161 -0.000004424306 -776.575483814832 0.000027971329 -776.575483201339 0.000000613493 -776.575484123386 -0.000000922047 -776.575484122036 0.000000001349 -776.575484146458 -0.000000024422 -776.575484148247 -0.000000001789 -776.575484148301 -0.000000000053 -776.575484148330 -0.000000000029 -776.575484148 17 7.736468754889e+02 -3.911426568024e+03 1.312788915857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.19292476e-01 -4.86367585e-01 7.19654108e-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 25 26 27 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.025483928 0.002921266 0.002554037 0.072090655 0.006277016 0.012868931 -0.038444441 0.052100332 -0.020592790 0.040609856 0.007480810 0.015406198 -0.010953405 -0.016369621 0.003327032 0.001377379 -0.004843491 -0.004760619 -0.003213827 -0.009885536 -0.004180692 0.001871643 -0.017634206 -0.000228947 -0.053711651 0.007499338 -0.011800759 0.040098790 -0.048132043 0.011665869 -0.003947318 0.002238018 0.001628756 -0.001860910 -0.005969043 -0.011893517 0.008162696 0.004269254 0.001012787 -0.000984388 0.007954120 0.007973388 -0.004213931 -0.003555713 -0.002384923 -0.009315557 -0.004424359 -0.001164676 0.004207831 0.007406801 -0.000486218 -0.000522082 0.003520022 -0.004148101 -0.001898705 0.004778183 0.002792856 -0.001467545 0.006240284 -0.003410985 -0.002884056 -0.004985817 0.000973028 -0.004991202 0.001261426 0.000070586 -0.000155911 -0.001415962 0.000390949 0.001855713 0.000919320 0.000229851 -0.000899781 0.002388908 0.002374919 -0.000177102 0.000301510 0.000476480 -0.005148820 -0.000340814 0.001306559 0.072090655 0.016296881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.591902194166 -776.591914168126 -0.000011973959 -776.591913779621 0.000000388505 -776.591914291792 -0.000000512171 -776.591914311765 -0.000000019973 -776.591914314507 -0.000000002742 -776.591914314693 -0.000000000186 -776.591914314729 -0.000000000036 -776.591914314722 0.000000000007 -776.591914315 9 7.730801491230e+02 -3.901356078682e+03 1.308092150132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -18.822356 -18.767099 -18.762151 -14.090972 -14.062822 -14.004753 -10.053886 -10.036350 -9.970236 -9.957896 -9.950855 -9.941596 -9.941159 -9.927733 -9.922710 -9.915824 -1.019956 -0.982283 -0.965492 -0.881675 -0.871045 -0.821618 -0.736369 -0.734642 -0.710988 -0.647378 -0.638988 -0.599041 -0.575595 -0.553645 -0.535262 -0.505983 -0.482032 -0.470917 -0.459771 -0.446548 -0.425366 -0.424641 -0.407908 -0.404689 -0.393366 -0.391120 -0.379116 -0.372356 -0.368404 -0.357979 -0.353128 -0.339349 -0.333677 -0.323024 -0.264144 -0.261669 -0.257047 -0.249577 -0.237200 -0.229149 -0.223262 -0.209718 -0.075990 -0.069981 -0.059376 -0.021862 0.004725 0.052349 0.068343 0.071138 0.082156 0.088830 0.097877 0.103238 0.118812 0.123548 0.129939 0.132283 0.140755 0.147155 0.155844 0.159683 0.169543 0.175895 0.186873 0.192737 0.209513 0.222779 0.232814 0.237463 0.246228 0.254985 0.259619 0.262307 0.268847 0.271874 0.297039 0.307648 0.322256 0.323616 0.325200 0.333235 0.335868 0.343878 0.348482 0.356393 0.359143 0.372721 0.381435 0.384494 0.389360 0.407194 0.408495 0.413185 0.424773 0.439277 0.445239 0.465833 0.479132 0.498834 0.514486 0.550942 0.560661 0.580376 0.593642 0.605503 0.615962 0.628679 0.639103 0.664664 0.678303 0.697218 0.704638 0.722588 0.735581 0.753241 0.774355 0.782239 0.815501 0.823734 0.840569 0.858159 0.875104 0.883242 0.888959 0.901834 0.907362 0.921174 0.946286 0.962685 0.980334 1.015644 1.032903 1.074841 1.097656 1.112491 1.127684 1.142516 1.163665 1.212791 1.260594 1.270980 1.343280 1.380511 1.407423 1.441991 1.469061 1.624751 1.682053 1.707332 22.312643 22.338025 22.400540 22.482777 22.516043 22.534865 22.600093 22.609223 22.627164 22.729643 31.421117 31.451827 31.529959 41.477923 41.526406 41.534485 29.118174 29.117304 29.117448 22.047102 22.043770 22.046144 15.958670 15.958290 15.958079 15.957090 15.955190 15.955398 15.955782 15.955966 15.955528 15.954011 2.275932 2.488999 2.654262 2.207976 1.859589 2.139548 1.645367 1.705456 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2.584189 2.721318 2.814725 2.849063 2.832143 2.892592 2.840548 2.877031 2.869242 2.874684 2.762553 2.903738 2.624574 2.802837 2.585908 2.691994 2.728849 2.712452 2.701277 2.924418 2.682331 3.253449 2.920568 3.138200 3.288681 3.569354 3.446234 3.650034 5.100622 5.142594 5.161305 57.404977 57.403595 57.403354 57.411110 57.402898 57.404351 57.386414 57.388782 57.387019 57.385065 80.072496 80.075577 80.069133 105.845418 105.844202 105.844456 7.730801491230D+02 PT2433.900S 2017-11-13T13:37:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.250746 -0.182274 -0.198859 -0.059210 -0.419203 -0.034201 -0.382110 -0.482910 0.164920 0.240356 -0.341421 0.119148 -0.283654 -0.184818 -0.369637 -0.171984 0.249158 0.239593 0.260417 0.252339 0.354848 0.244845 0.246567 0.268598 0.242771 0.242293 0.235174 0.00000 -14.00475 -10.05389 -10.03635 -9.97024 -9.95790 -9.95086 -9.94160 -9.94116 -9.92773 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13264 0.85903 0.96749 0.95895 0.85262 1.38295 1.09131 0.16779 0.46314 0.34842 1.13254 0.85915 0.97809 0.85284 1.06053 1.30466 1.00520 0.23300 0.42548 0.36512 1.13252 0.85918 0.97303 0.85728 1.18545 1.13683 1.05852 0.35126 0.31342 0.39145 1.15939 0.83086 0.84434 0.70079 0.81500 0.96790 1.21123 0.06539 0.07584 0.40318 1.15921 0.83105 0.83250 0.71947 0.95924 0.99946 1.15587 0.05732 0.20782 0.47695 1.15979 0.83028 0.89182 0.74934 0.93676 1.10651 0.87081 -0.08954 0.29406 0.29210 1.17431 0.81427 0.73596 0.62925 0.83231 0.87189 0.93468 0.05292 0.14264 0.18830 1.17422 0.81422 0.72752 0.64033 0.88887 0.87631 0.93359 0.07663 0.13200 0.20438 1.17460 0.81416 0.79664 0.24610 0.84842 0.89684 0.71871 0.04513 0.14179 0.16044 1.17446 0.81442 0.79676 0.12850 0.84783 0.86514 0.78924 0.06999 0.09442 0.15610 1.17444 0.81400 0.75130 0.67408 0.83936 0.98179 0.76495 0.05725 0.22160 0.08118 1.17442 0.81404 0.76882 0.36989 0.88211 0.88250 0.79551 -0.10422 0.07996 0.20441 1.17439 0.81403 0.75732 0.54838 0.94747 0.90018 0.76442 0.09736 0.10380 0.18332 1.17444 0.81415 0.76113 0.50641 0.91701 0.91521 0.76352 -0.04371 0.15184 0.22277 1.17444 0.81418 0.77000 0.49367 0.88884 0.91426 0.77586 0.15094 0.16763 0.21247 1.17441 0.81418 0.75826 0.50786 0.93919 0.89076 0.77764 0.11000 -0.01575 0.20811 0.51157 0.23675 0.51110 0.24216 0.50511 0.23333 0.50547 0.24009 0.48116 0.15922 0.51197 0.24584 0.51079 0.25485 0.50579 0.19221 0.51445 0.24423 0.51637 0.24216 0.51349 0.25519 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.224330 -0.216624 -0.258946 -0.073922 -0.398887 -0.041938 -0.376535 -0.468073 0.157176 0.263138 -0.359944 0.132563 -0.290677 -0.182767 -0.362270 -0.164654 0.251679 0.246741 0.261552 0.254445 0.359611 0.242191 0.234364 0.302006 0.241316 0.241468 0.231318 0.00000 -5.52646745e-01 -5.54279566e-01 4.12939747e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4047 -1.4088 0.1050 1.9922 -97.8374 -90.0628 -92.6379 -13.3188 -2.2954 0.9440 -4.3247 3.4499 0.8748 -13.3188 -2.2954 0.9440 -219.0731 8.1864 15.2764 28.6622 -6.4938 20.2910 23.0299 2.1190 11.9064 -5.2508 -6165.6263 -713.1917 -202.0523 -213.7568 -162.5921 -39.9917 -30.9674 -97.5389 -41.2760 -985.1172 -1016.2801 -158.3260 3.9939 -48.7558 -16.4537 0 -776.5919143 5.439E-9 2.877E-5 -3.2153246,2.5649283,0.6503963,-9.9022038,-1.7065571,0.7018192 C01 [X(C10H11N3O3)] -0.5526467 -0.5542796 0.041294 @ -0.000074542 0.000004218 -0.000061784 0.000043583 0.000005810 0.000001000 0.000030903 -0.000033563 -0.000020212 0.000053868 -0.000086491 0.000003355 0.000003383 -0.000016197 -0.000000592 0.000009751 0.000003493 0.000005270 0.000010015 0.000025788 0.000005956 -0.000017762 -0.000017991 -0.000007561 -0.000021235 0.000024877 -0.000012530 -0.000046295 0.000090828 0.000023115 0.000051376 0.000018544 0.000100864 -0.000082095 -0.000050607 -0.000024987 0.000034856 0.000021866 -0.000013773 -0.000028727 0.000006686 0.000003732 0.000015281 -0.000013466 0.000014978 -0.000008289 -0.000009080 -0.000003927 0.000012772 0.000008006 -0.000003633 -0.000007256 0.000005511 -0.000002436 0.000001556 0.000010354 0.000010175 0.000006156 0.000014957 0.000003642 -0.000004916 -0.000001709 -0.000002299 0.000007288 0.000002326 -0.000003239 0.000009445 -0.000006897 -0.000022440 0.000014028 0.000002494 0.000013819 -0.000000712 0.000002240 -0.000002992 -0.000005372 -0.000003531 -0.000002911 -0.000007061 -0.000008465 -0.000000591 210.12529999999992 AuxInfo=1/0/N:14,16,13,8,15,7,11,12,9,10,6,5,4,2,3,1/CRV:1.3,2.3,3.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:27OO1O1NNN2CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;;;s4;s7;s2s5s8;s3s4s5;s1;s6s11;s12;s13;s6;s14s15;s7;s7;s8;s8;s5;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000207577 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:14,16,13,8,15,7,11,12,9,10,6,5,4,2,3,1/CRV:1.3,2.3,3.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:27OO1O1NNN2CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;;;s4;s7;s2s5s8;s3s4s5;s1;s6s11;s12;s13;s6;s14s15;s7;s7;s8;s8;s5;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18679.inp" -scrdir="/scratch/" chk=000207577-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 000207577 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000126 0.000034 0.047619 0.012762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.735822e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.5918144635 182 428 182 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:14,16,13,8,15,7,11,12,9,10,6,5,4,2,3,1/CRV:1.3,2.3,3.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:27OO1O1NNN2CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;;;s4;s7;s2s5s8;s3s4s5;s1;s6s11;s12;s13;s6;s14s15;s7;s7;s8;s8;s5;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.535276 0.000000 2.761336 4.662462 0.000000 1.449887 4.117463 2.361522 0.000000 3.653463 2.324194 2.341994 2.364225 0.000000 3.471170 8.847292 5.221420 4.763992 6.855840 0.000000 2.443429 3.709135 3.672042 1.477883 2.786585 5.718225 0.000000 3.768022 2.466907 4.185221 2.454412 2.467661 6.985545 1.540700 0.000000 4.284263 1.257779 3.667574 2.861273 1.407686 7.598509 2.554001 1.527969 0.000000 2.392385 3.670999 1.259784 1.399729 1.426268 5.468333 2.510756 2.930282 2.548375 0.000000 1.509827 6.437569 3.297260 2.435409 4.529295 2.449097 3.530438 4.637076 5.196805 3.220724 0.000000 2.422264 7.681960 3.859104 3.656651 5.593453 1.368472 4.800273 6.016715 6.447943 4.182729 1.511303 0.000000 2.955686 7.814864 3.456118 4.058932 5.560884 2.451920 5.345878 6.511899 6.640904 4.151561 2.541980 1.418436 0.000000 4.267676 9.158466 4.693355 5.440742 6.880715 2.841891 6.679808 7.894831 8.002121 5.493424 3.823774 2.430877 1.410988 0.000000 4.587042 10.002331 6.058795 5.932089 7.911544 1.366234 6.932181 8.238994 8.761167 6.492436 3.703673 2.337413 2.775845 2.432050 0.000000 4.952074 10.188456 5.888695 6.259754 7.970621 2.445862 7.389472 8.681932 8.985301 6.550974 4.283650 2.772832 2.435368 1.415422 1.413171 0.000000 2.594410 4.598860 4.451337 2.094592 3.812166 5.406205 1.101549 2.187861 3.498010 3.384755 3.414396 4.717774 5.522243 6.815758 6.674733 7.326618 0.000000 2.787650 3.947403 3.984341 2.135202 3.118925 6.108967 1.109259 2.198612 2.923880 2.919541 4.138312 5.192640 5.582199 6.824331 7.216175 7.569062 1.789660 0.000000 4.062449 2.934581 4.506151 2.794230 2.976846 6.951677 2.185277 1.107077 2.139964 3.329597 4.586374 6.060601 6.693354 8.098283 8.260852 8.808562 2.459425 3.105488 0.000000 4.611013 2.638067 5.188797 3.414400 3.331568 7.821554 2.188365 1.101794 2.142992 3.931303 5.560572 6.924190 7.453963 8.812557 9.076995 9.560788 2.609784 2.483133 1.781353 0.000000 4.443936 2.535329 2.510599 3.275504 1.025675 7.493086 3.800355 3.403505 2.086643 2.074302 5.249112 6.175951 5.943825 7.187602 8.461814 8.377978 4.835124 4.035218 3.858282 4.178919 0.000000 2.149619 6.822199 4.285129 2.945447 5.169711 2.510758 3.671504 4.757301 5.592487 3.997043 1.103451 2.157634 3.450918 4.588030 3.875376 4.761354 3.223050 4.361032 4.567675 5.575765 5.987772 0.000000 2.124097 6.053531 2.874495 2.459053 4.124097 3.189794 3.724663 4.516249 4.872539 2.896821 1.103739 2.174716 2.871166 4.192333 4.357355 4.803980 3.781072 4.484815 4.318792 5.541272 4.743972 1.817547 0.000000 2.787328 7.016500 2.492416 3.587559 4.713159 3.422219 4.951799 5.987757 5.900958 3.359377 2.736931 2.173148 1.094958 2.201642 3.869274 3.446947 5.338692 5.156439 6.243282 6.955040 4.987511 3.802560 2.808039 0.000000 4.989794 9.505602 4.932542 6.047860 7.196890 3.937079 7.315909 8.476831 8.412984 5.882292 4.718096 3.431986 2.180638 1.095192 3.432918 2.186310 7.576313 7.378268 8.749405 9.398076 7.365845 5.572070 4.975000 2.552914 0.000000 5.470122 10.918841 7.112602 6.821273 8.890440 2.090845 7.720335 9.039640 9.668734 7.483072 4.539709 3.311640 3.871288 3.436242 1.096014 2.188574 7.343016 8.013813 9.012591 9.833502 9.481955 4.495215 5.219541 4.963960 4.356821 0.000000 6.015107 11.227021 6.856527 7.329676 8.988782 3.423587 8.448182 9.756658 10.034210 7.577846 5.377173 3.866882 3.438831 2.193391 2.179195 1.094777 8.383801 8.579601 9.900384 10.625565 9.352636 5.822839 5.881348 4.375066 2.540925 2.525875 0.000000 C10H11N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:14,16,13,8,15,7,11,12,9,10,6,5,4,2,3,1/CRV:1.3,2.3,3.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:27OO1O1NNN2CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;;;s4;s7;s2s5s8;s3s4s5;s1;s6s11;s12;s13;s6;s14s15;s7;s7;s8;s8;s5;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7604112 0.2238315 0.2039658 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= 7021 NPrTT= 36415 LenC2= 6177 LenP2D= 20673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.89D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -776.280813801219 -775.946654450102 0.334159351117 -776.389020116523 -0.442365666421 -776.585140574544 -0.196120458021 -776.587699306130 -0.002558731586 -776.591596147827 -0.003896841697 -776.591768038092 -0.000171890264 -776.591848111690 -0.000080073598 -776.591868858555 -0.000020746866 -776.591870805883 -0.000001947328 -776.591894092003 -0.000023286120 -776.591893892615 0.000000199387 -776.591894304926 -0.000000412310 -776.591894323992 -0.000000019066 -776.591894343871 -0.000000019880 -776.591894345071 -0.000000001200 -776.591894345150 -0.000000000079 -776.591894345148 0.000000000002 -776.591894345 18 7.730802420570e+02 -3.901356136896e+03 1.308092186030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741836. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.56D-15 1.19D-09 XBig12= 3.35D+02 8.26D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.56D-15 1.19D-09 XBig12= 1.41D+02 2.32D+00. 81 vectors produced by pass 2 Test12= 8.56D-15 1.19D-09 XBig12= 4.15D-01 7.66D-02. 81 vectors produced by pass 3 Test12= 8.56D-15 1.19D-09 XBig12= 3.86D-04 2.31D-03. 65 vectors produced by pass 4 Test12= 8.56D-15 1.19D-09 XBig12= 7.70D-08 2.31D-05. 11 vectors produced by pass 5 Test12= 8.56D-15 1.19D-09 XBig12= 4.70D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.19D-09 XBig12= 7.64D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.070 -3.513 129.996 -5.209 5.601 73.902 347.764 -10.042 267.824 -11.965 17.235 122.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1311.300S 2017-11-13T13:42:49.000+01:00 -18.82236 -18.76710 -18.76214 -14.09098 -14.06281 -14.00476 -10.05389 -10.03635 -9.97024 -9.95790 -9.95085 -9.94159 -9.94116 -9.92773 -9.92271 -9.91582 -1.01996 -0.98228 -0.96549 -0.88167 -0.87105 -0.82162 -0.73637 -0.73464 -0.71099 -0.64738 -0.63899 -0.59904 -0.57559 -0.55364 -0.53526 -0.50598 -0.48203 -0.47092 -0.45977 -0.44655 -0.42537 -0.42464 -0.40791 -0.40469 -0.39336 -0.39112 -0.37912 -0.37236 -0.36840 -0.35798 -0.35313 -0.33935 -0.33368 -0.32302 -0.26414 -0.26167 -0.25704 -0.24957 -0.23720 -0.22915 -0.22326 -0.20972 -0.07599 -0.06998 -0.05938 -0.02187 0.00473 0.05235 0.06834 0.07114 0.08215 0.08883 0.09788 0.10324 0.11881 0.12355 0.12994 0.13228 0.14075 0.14715 0.15584 0.15968 0.16954 0.17590 0.18688 0.19273 0.20952 0.22278 0.23281 0.23746 0.24623 0.25498 0.25961 0.26231 0.26885 0.27186 0.29705 0.30765 0.32225 0.32363 0.32521 0.33323 0.33587 0.34387 0.34849 0.35639 0.35916 0.37272 0.38145 0.38450 0.38937 0.40721 0.40851 0.41317 0.42477 0.43928 0.44524 0.46584 0.47913 0.49884 0.51449 0.55096 0.56068 0.58038 0.59364 0.60550 0.61598 0.62867 0.63910 0.66464 0.67832 0.69724 0.70465 0.72259 0.73559 0.75323 0.77434 0.78225 0.81551 0.82373 0.84057 0.85816 0.87510 0.88324 0.88897 0.90183 0.90735 0.92118 0.94627 0.96268 0.98035 1.01564 1.03291 1.07484 1.09765 1.11250 1.12768 1.14251 1.16366 1.21279 1.26061 1.27098 1.34329 1.38051 1.40744 1.44199 1.46907 1.62476 1.68205 1.70733 22.31264 22.33803 22.40054 22.48278 22.51604 22.53487 22.60009 22.60922 22.62716 22.72964 31.42112 31.45184 31.52996 41.47792 41.52640 41.53449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.224341 -0.216624 -0.258966 -0.073912 -0.398862 -0.041924 -0.376680 -0.468024 0.157175 0.263166 -0.359854 0.132519 -0.290637 -0.182740 -0.362273 -0.164674 0.251726 0.246773 0.261543 0.254436 0.359595 0.242183 0.234310 0.301982 0.241305 0.241485 0.231313 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 16 O O O N N N C C C C C C C C C C -0.224341 -0.216624 -0.258966 -0.073912 -0.039267 -0.041924 0.121819 0.047954 0.157175 0.263166 0.116639 0.132519 0.011345 0.058565 -0.120788 0.066638 0.00000 -5.56242623e-01 -5.37571184e-01 1.26357497e-01 2.08070115e+02 -3.51349336e+00 1.29996365e+02 -5.20859698e+00 5.60126044e+00 7.39024863e+01 -4.3886 -2.0997 0.0001 0.0006 0.0010 5.5144 23.0500 35.1865 43.1827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8207 35.1709 43.1539 69.2501 105.0302 129.2283 164.7342 212.5327 217.9388 273.9170 321.6789 365.2002 381.3952 406.2221 439.6974 458.9793 499.1279 528.8588 575.2301 597.0716 620.0038 673.7010 682.7972 725.6194 753.4950 756.1078 772.8445 806.1627 833.6423 894.2952 914.4458 927.0666 955.9225 966.7513 990.7978 998.8298 1013.5238 1038.3454 1041.2071 1076.0421 1091.7973 1148.6831 1167.2041 1170.3351 1197.5782 1209.6744 1246.7157 1277.3725 1292.4548 1311.7687 1324.7941 1331.6773 1344.6426 1367.4133 1383.4855 1415.2268 1441.1535 1458.0214 1461.4552 1493.7037 1564.5841 1583.6721 1639.9299 1652.0481 2977.3002 3010.0249 3016.0754 3087.5140 3092.4972 3100.1449 3130.3195 3141.5530 3156.9198 3170.3409 3517.5007 5.1811 5.7168 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