Gaussian 09 GINC-KIMIK2023 CBGUSER 000201762 EM64L-G09RevD.01 8-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 192.1298999999999 0 1 AuxInfo=1/0/N:10,14,15,13,11,9,8,6,5,7,12,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s4s5;s5;s6;s6;s8;s2s3s4;s9s11;s3;s3;s8;s9;s10;s10;s10;s4;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13260.inp" -scrdir="/scratch/" chk=000201762.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 000201762 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 10 11 11 13 14 14 14 15 15 15 7 12 12 14 15 7 12 21 6 7 8 9 10 11 16 13 17 18 19 20 13 22 23 24 25 26 27 28 29 1.2056 1.2126 1.4224 1.4873 1.4835 1.428 1.4446 1.0241 1.4079 1.4971 1.4003 1.4055 1.4899 1.3954 1.0902 1.3952 1.0888 1.0971 1.105 1.1014 1.4006 1.088 1.0904 1.1019 1.1011 1.1089 1.1032 1.1032 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 12 12 14 7 7 12 6 6 7 5 5 9 1 1 4 5 5 11 6 6 13 6 6 6 18 18 19 8 8 13 2 2 3 9 9 11 3 3 3 24 24 25 3 3 3 27 27 28 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 15 12 21 21 7 8 8 9 10 10 4 5 5 11 16 16 13 17 17 18 19 20 19 20 20 13 22 22 3 4 4 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.008 119.7493 114.3884 123.9718 118.1735 117.6103 119.503 120.793 119.6685 118.7064 120.3783 120.915 122.4384 125.7274 111.7995 119.8985 119.9462 120.1528 120.4016 119.7093 119.888 113.281 111.1605 111.8706 106.8291 107.1105 106.1799 119.7329 120.1588 120.1071 122.3494 122.2237 114.9346 120.4636 119.7854 119.7507 108.9372 113.0348 109.899 109.3785 107.8034 107.6539 110.2548 109.7767 113.0577 106.8465 107.9513 108.7433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 12 12 12 15 15 15 12 12 12 14 14 14 12 12 21 21 7 7 21 21 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 5 5 16 16 6 6 17 17 8 8 22 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 2 4 2 4 24 25 26 24 25 26 27 28 29 27 28 29 1 5 1 5 2 3 2 3 9 10 9 10 1 4 1 4 11 16 11 16 13 17 13 17 18 19 20 18 19 20 13 22 13 22 11 23 11 23 9 23 9 23 15.5761 -172.3129 157.8936 -29.9954 -149.3748 88.8175 -31.4723 66.2672 -55.5405 -175.8303 -172.6417 69.9095 -51.7029 -30.105 -147.5538 90.8338 -16.5715 165.4573 169.2548 -8.7164 -34.1655 153.7125 140.0386 -32.0834 -178.5787 1.2446 -0.7523 179.071 83.6876 -98.4217 -94.1635 83.7272 0.6564 -178.7734 178.4792 -0.9506 0.4132 -179.956 -179.4091 0.2217 -177.8534 -57.5539 60.9587 1.9659 122.2655 -119.222 -0.2108 -179.8167 179.2179 -0.388 0.0195 179.8028 -179.6106 0.1727 -0.1246 -179.908 179.4815 -0.3019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 174 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 29 29 29 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= 35868 LenC2= 6395 LenP2D= 21273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.97D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00150 0.00357 0.00504 0.00698 0.00840 0.01254 0.01524 0.01622 0.01730 0.01813 0.02024 0.02082 0.02101 0.02111 0.02121 0.02130 0.02246 0.04564 0.04964 0.06931 0.07201 0.07205 0.07294 0.07386 0.07443 0.15073 0.15278 0.15592 0.15835 0.15931 0.15966 0.15997 0.16003 0.16017 0.16023 0.16117 0.16304 0.16388 0.16885 0.20948 0.21951 0.22161 0.22774 0.23998 0.24391 0.24548 0.25276 0.25352 0.27672 0.29561 0.32631 0.32867 0.32954 0.33161 0.33234 0.33353 0.33440 0.33534 0.33588 0.33649 0.33944 0.34260 0.34796 0.34820 0.34923 0.35081 0.35242 0.36215 0.38321 0.40627 0.41679 0.43759 0.44138 0.45244 0.45855 0.46814 0.49599 0.51422 0.80091 0.98714 RFO step: Lambda=-4.95254482D-08. 1 2 3 0.00166716 0.00000203 0.00000000 0.00000182 0.00000012 0.00000012 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 R29 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 A48 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 2.37782 2.37921 2.64080 2.78184 2.77971 2.67797 2.71786 1.93210 2.70422 2.85391 2.68637 2.67985 2.86769 2.66474 2.07234 2.66961 2.07166 2.08555 2.08563 2.08737 2.66953 2.06961 2.07060 2.09208 2.09165 2.07922 2.08770 2.08349 2.09812 2.06466 2.17367 2.04386 2.18581 2.03279 2.06254 2.10523 2.09501 2.08197 2.05623 2.14019 2.08676 2.14355 2.15993 1.97937 2.11372 2.08427 2.08400 2.12835 2.07005 2.08477 1.93048 1.93229 1.95600 1.90213 1.89596 1.84427 2.08075 2.09824 2.10413 2.15843 2.14437 1.97953 2.09204 2.09285 2.09828 1.93385 1.93075 1.89185 1.89803 1.89648 1.91253 1.90358 1.93391 1.96514 1.87579 1.87766 1.90482 0.13038 -2.96802 -2.96176 0.22302 -2.00573 2.17106 0.07375 1.09010 -1.01629 -3.11360 2.52154 0.46008 -1.67876 -0.57114 -2.63259 1.51175 0.31955 -2.84889 -2.89218 0.22256 0.54660 -2.63778 -2.52376 0.57505 -3.11778 0.02583 -0.02383 3.11979 0.62477 -2.48968 -2.46954 0.69919 0.01108 -3.07747 3.10568 0.01713 0.01926 -3.12720 -3.12429 0.01244 2.97133 -1.20150 0.85279 -0.16821 1.94214 -2.28675 0.00721 -3.12301 3.09577 -0.03446 -0.00139 3.13240 -3.13808 -0.00428 -0.01207 3.13735 3.11812 -0.01566 0.00003 0.00008 -0.00005 0.00000 0.00004 0.00002 0.00004 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 -0.00001 0.00005 -0.00002 -0.00008 0.00000 0.00008 -0.00011 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00012 0.00010 0.00006 0.00005 -0.00011 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00010 0.00004 0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00007 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00007 0.00012 -0.00005 0.00001 0.00001 -0.00002 0.00019 -0.00005 0.00005 -0.00005 -0.00015 0.00002 -0.00006 -0.00002 0.00012 0.00002 -0.00005 -0.00002 -0.00011 -0.00012 0.00007 0.00006 0.00165 0.00163 0.00161 0.00148 0.00146 0.00144 0.00039 0.00042 0.00037 0.00057 0.00059 0.00055 -0.00026 -0.00013 -0.00023 -0.00010 -0.00144 -0.00144 -0.00148 -0.00148 -0.00014 -0.00001 -0.00004 0.00008 -0.00029 -0.00042 -0.00038 -0.00051 0.00002 0.00003 0.00011 0.00012 0.00004 0.00006 -0.00008 -0.00006 0.00113 0.00122 0.00121 0.00126 0.00135 0.00134 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00006 0.00000 0.00002 0.00009 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00009 0.00003 0.00003 0.00002 -0.00008 0.00006 0.00001 -0.00006 -0.00001 -0.00002 0.00002 0.00001 0.00005 -0.00006 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00006 -0.00006 0.00002 -0.00005 0.00005 0.00000 0.00002 -0.00001 0.00004 0.00005 -0.00009 0.00000 -0.00002 0.00001 0.00010 -0.00014 0.00010 0.00002 -0.00017 0.00008 0.00003 0.00019 -0.00016 0.00009 -0.00011 -0.00003 -0.00095 -0.00077 0.00089 0.00106 0.00233 0.00232 0.00225 0.00063 0.00062 0.00054 0.00148 0.00124 0.00126 0.00329 0.00306 0.00308 0.00081 0.00068 0.00038 0.00025 -0.00041 -0.00059 0.00002 -0.00016 0.00014 0.00002 0.00012 0.00000 0.00002 0.00015 0.00004 0.00018 -0.00005 -0.00011 -0.00007 -0.00013 -0.00011 -0.00013 0.00001 -0.00001 0.00059 0.00065 0.00071 0.00047 0.00053 0.00058 -0.00004 -0.00003 0.00002 0.00003 0.00002 0.00003 0.00004 0.00005 0.00006 0.00005 0.00004 0.00003 -0.00003 0.00011 -0.00002 -0.00006 0.00009 0.00011 -0.00013 0.00000 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00004 0.00000 0.00000 0.00001 0.00007 -0.00004 0.00001 -0.00005 0.00004 0.00000 -0.00001 -0.00020 0.00013 0.00009 0.00008 -0.00019 0.00007 0.00001 -0.00008 -0.00002 0.00002 -0.00001 -0.00009 0.00009 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00010 0.00009 -0.00009 0.00006 -0.00001 0.00003 -0.00002 -0.00003 0.00016 -0.00014 0.00002 -0.00001 0.00000 0.00029 -0.00019 0.00015 -0.00003 -0.00032 0.00010 -0.00003 0.00017 -0.00003 0.00010 -0.00016 -0.00005 -0.00106 -0.00089 0.00095 0.00112 0.00398 0.00395 0.00385 0.00211 0.00208 0.00198 0.00187 0.00166 0.00163 0.00386 0.00366 0.00362 0.00055 0.00055 0.00015 0.00015 -0.00186 -0.00203 -0.00146 -0.00163 0.00001 0.00001 0.00008 0.00008 -0.00027 -0.00026 -0.00034 -0.00034 -0.00003 -0.00008 0.00004 -0.00001 -0.00007 -0.00007 -0.00007 -0.00007 0.00173 0.00187 0.00192 0.00173 0.00188 0.00192 -0.00002 0.00000 0.00003 0.00005 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 2.37779 2.37932 2.64078 2.78177 2.77980 2.67808 2.71773 1.93210 2.70425 2.85386 2.68638 2.67984 2.86770 2.66475 2.07233 2.66960 2.07166 2.08554 2.08559 2.08741 2.66953 2.06960 2.07061 2.09215 2.09160 2.07923 2.08765 2.08353 2.09812 2.06465 2.17347 2.04399 2.18590 2.03287 2.06235 2.10530 2.09502 2.08189 2.05622 2.14021 2.08676 2.14346 2.16002 1.97937 2.11371 2.08424 2.08403 2.12836 2.07006 2.08476 1.93046 1.93236 1.95590 1.90223 1.89587 1.84433 2.08074 2.09827 2.10411 2.15840 2.14453 1.97939 2.09205 2.09283 2.09827 1.93414 1.93056 1.89200 1.89800 1.89616 1.91263 1.90355 1.93408 1.96511 1.87589 1.87750 1.90476 0.12933 -2.96891 -2.96080 0.22414 -2.00175 2.17501 0.07761 1.09221 -1.01421 -3.11161 2.52341 0.46175 -1.67712 -0.56728 -2.62894 1.51537 0.32011 -2.84834 -2.89203 0.22271 0.54475 -2.63981 -2.52522 0.57341 -3.11778 0.02584 -0.02375 3.11986 0.62450 -2.48995 -2.46988 0.69886 0.01105 -3.07755 3.10572 0.01712 0.01919 -3.12726 -3.12436 0.01237 2.97306 -1.19963 0.85471 -0.16648 1.94402 -2.28482 0.00718 -3.12301 3.09579 -0.03440 -0.00138 3.13242 -3.13807 -0.00427 -0.01203 3.13738 3.11812 -0.01565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.007981 0.001667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.601117e-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 R27 R28 R29 1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 10 11 11 13 14 14 14 15 15 15 7 12 12 14 15 7 12 21 6 7 8 9 10 11 16 13 17 18 19 20 13 22 23 24 25 26 27 28 29 1.2583 1.259 1.3975 1.4721 1.471 1.4171 1.4382 1.0224 1.431 1.5102 1.4216 1.4181 1.5175 1.4101 1.0966 1.4127 1.0963 1.1036 1.1037 1.1046 1.4127 1.0952 1.0957 1.1071 1.1069 1.1003 1.1048 1.1025 1.1103 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A48 12 12 14 7 7 12 6 6 7 5 5 9 1 1 4 5 5 11 6 6 13 6 6 6 18 18 19 8 8 13 2 2 3 9 9 11 3 3 3 24 24 25 3 3 3 27 27 28 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 15 12 21 21 7 8 8 9 10 10 4 5 5 11 16 16 13 17 17 18 19 20 19 20 20 13 22 22 3 4 4 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 118.2965 124.5421 117.1043 125.2376 116.4704 118.175 120.621 120.0353 119.2882 117.8135 122.6237 119.5627 122.8164 123.7547 113.4098 121.1072 119.4196 119.4042 121.9458 118.6051 119.4486 110.6083 110.7123 112.0708 108.9843 108.6305 105.6689 119.2184 120.2203 120.558 123.6691 122.8635 113.4188 119.8649 119.9112 120.2224 110.8016 110.624 108.3952 108.7489 108.6602 109.5802 109.0672 110.8047 112.5941 107.4747 107.5818 109.138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 15 12 12 12 15 15 15 12 12 12 14 14 14 12 12 21 21 7 7 21 21 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 5 5 16 16 6 6 17 17 8 8 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 12 12 12 12 6 6 6 6 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 192.1298999999999 AuxInfo=1/0/N:10,14,15,13,11,9,8,6,5,7,12,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s4s5;s5;s6;s6;s8;s2s3s4;s9s11;s3;s3;s8;s9;s10;s10;s10;s4;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.952844 0.000000 4.186132 2.310743 0.000000 2.310767 2.329194 2.417140 0.000000 2.408881 4.321784 4.823977 2.422461 0.000000 3.251643 4.893402 5.688739 3.337293 1.407853 0.000000 1.205619 2.964997 3.726019 1.428003 1.497095 2.509838 0.000000 3.314753 5.354735 5.399831 3.207331 1.400274 2.441571 2.505466 0.000000 4.536445 6.269933 6.877071 4.558903 2.420397 1.405496 3.792425 2.800002 0.000000 3.376600 4.440230 5.705743 3.588260 2.514611 1.489880 2.898759 3.804530 2.519292 0.000000 4.578381 6.629706 6.637874 4.463312 2.419849 2.816579 3.788019 1.395356 2.426880 4.306394 0.000000 2.905008 1.212588 1.422434 1.444551 3.792322 4.576544 2.535995 4.620742 5.872852 4.467535 5.903487 0.000000 5.070723 7.014494 7.284616 5.012039 2.787977 2.430400 4.284771 2.418087 1.395233 3.799393 1.400578 6.431136 0.000000 5.137694 2.737918 1.487323 3.756157 6.171592 6.993237 4.932668 6.805757 8.243748 6.825684 8.081531 2.454421 8.721012 0.000000 4.690834 3.610352 1.483517 2.848124 4.948600 6.009175 4.095632 5.132797 7.031090 6.371856 6.300349 2.513630 7.154483 2.497027 0.000000 3.381923 5.362301 5.135607 3.232692 2.161788 3.426747 2.709093 1.090180 3.890112 4.675053 2.159566 4.525789 3.408419 6.493396 4.653146 0.000000 5.345938 6.911753 7.659869 5.399667 3.409722 2.162846 4.669623 3.888819 1.088845 2.730898 3.411627 6.626759 2.155529 8.984655 7.920134 4.978913 0.000000 4.423336 5.383554 6.682079 4.640132 3.447144 2.171522 3.989597 4.611651 2.653273 1.097117 4.849966 5.477078 4.045070 7.771550 7.373147 5.569892 2.403444 0.000000 2.880305 4.192551 5.800831 3.737425 2.820972 2.151594 2.820882 4.144974 3.264844 1.105002 4.809882 4.440265 4.452572 6.788388 6.567263 4.889524 3.520570 1.768238 0.000000 3.498314 3.771039 4.967517 3.137432 2.852678 2.157617 2.892537 4.178819 3.252431 1.101383 4.828754 3.811210 4.452115 6.034276 5.761458 4.937543 3.491620 1.768540 1.764181 0.000000 3.193689 3.144193 2.616932 1.024097 2.520892 3.366887 2.113978 3.055415 4.381175 3.826923 4.147943 2.122908 4.699991 4.083983 2.706121 3.126418 5.226666 4.791055 4.238528 3.331707 0.000000 5.406916 7.482525 7.274719 5.254805 3.407592 3.904530 4.661565 2.157806 3.411453 5.394324 1.087982 6.673642 2.161957 8.718059 6.739934 2.489571 4.307572 5.918102 5.875512 5.898530 4.876508 0.000000 6.142311 8.085212 8.303309 6.072717 3.878330 3.416418 5.375093 3.405066 2.155681 4.673277 2.160113 7.492556 1.090353 9.753545 8.114994 4.308063 2.479450 4.727277 5.357116 5.349948 5.698343 2.487402 0.000000 6.130013 3.685651 2.118975 4.510678 6.924317 7.701737 5.800196 7.498612 8.885100 7.548801 8.706313 3.323325 9.331582 1.101902 2.796004 7.189254 9.599014 8.445929 7.621688 6.681864 4.633406 9.302870 10.325160 0.000000 5.284115 3.230424 2.169388 4.236452 6.571247 7.525503 5.256279 7.099419 8.792593 7.439716 8.427618 2.997091 9.187189 1.101122 2.776282 6.646838 9.597832 8.437445 7.291547 6.751581 4.665565 8.996628 10.234877 1.797731 0.000000 5.110421 2.335481 2.136463 3.986201 6.335824 6.997971 5.032966 7.161796 8.308831 6.598624 8.441404 2.556890 8.946908 1.108891 3.443843 6.974076 8.960744 7.483641 6.472386 5.767283 4.456321 9.176856 9.994076 1.786342 1.784012 0.000000 5.752526 4.407056 2.133328 3.928069 6.034332 7.074417 5.195630 6.157784 8.062415 7.411401 7.273393 3.426813 8.147859 2.574638 1.103212 5.629340 8.936461 8.389248 7.623435 6.742439 3.731467 7.640251 9.073842 2.479547 2.753031 3.650793 0.000000 4.830809 4.067776 2.127315 2.741773 4.535309 5.525140 3.996375 4.608033 6.399500 6.026769 5.630511 2.879083 6.443239 3.375177 1.103225 4.227364 7.275065 6.971114 6.394496 5.435273 2.211184 6.041666 7.343865 3.551148 3.826293 4.215985 1.771900 0.000000 4.356103 3.853413 2.167663 2.957422 4.808276 6.030769 3.918472 4.829671 7.047280 6.524827 6.054617 2.805835 7.055533 3.050189 1.102874 4.164885 8.012799 7.578940 6.607620 6.072942 2.997710 6.411409 8.026970 3.554519 2.966795 3.965481 1.784210 1.793145 0.000000 1.2568929 0.3127120 0.2796708 -10.01347 -9.94225 -9.92597 -9.92240 -9.91725 -9.91401 -9.90987 -9.90910 -9.90685 -9.88685 -0.99730 -0.97951 -0.86590 -0.83781 -0.79576 -0.71349 -0.69993 -0.66300 -0.64441 -0.62674 -0.58769 -0.55131 -0.53282 -0.52023 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1.12626 1.13259 1.17318 1.19075 1.21525 1.22562 1.28793 1.32777 1.40556 1.45246 1.49045 1.66698 1.71966 22.29879 22.39581 22.51116 22.51762 22.56404 22.57382 22.58309 22.64582 22.68149 22.69274 22.80252 31.46796 31.50511 41.54117 41.56090 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 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 -18.75021 -18.74038 -14.03701 -14.03572 -10.02983 -10.01347 -9.94225 -9.92597 -9.92240 -9.91725 -9.91401 -9.90987 -9.90910 -9.90685 -9.88685 -0.99730 -0.97951 -0.86590 -0.83781 -0.79576 -0.71349 -0.69993 -0.66300 -0.64441 -0.62674 -0.58769 -0.55131 -0.53282 -0.52023 -0.48878 -0.47306 -0.43545 -0.43254 -0.42778 -0.42161 -0.39633 -0.38112 -0.37678 -0.37481 -0.37018 -0.36893 -0.36649 -0.36178 -0.34366 -0.34248 -0.33683 -0.32331 -0.31275 -0.30791 -0.24860 -0.23904 -0.22906 -0.22433 -0.20898 -0.20747 -0.05107 -0.04395 -0.04009 0.00062 0.04341 0.07184 0.08422 0.09270 0.09705 0.09954 0.10933 0.12613 0.13051 0.13170 0.14060 0.14172 0.15423 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2.342831 0.000000 2.350375 2.370408 2.370445 0.000000 2.444550 4.371698 4.800685 2.447369 0.000000 3.025646 5.546244 5.978098 3.688621 1.431014 0.000000 1.258287 3.000795 3.672472 1.417121 1.510227 2.555423 0.000000 3.619352 4.811654 5.078161 2.902753 1.421568 2.470852 2.530250 0.000000 4.404294 6.786473 7.112108 4.825611 2.439797 1.418114 3.835659 2.804497 0.000000 2.919404 5.814935 6.350174 4.262416 2.586919 1.517516 3.018642 3.880568 2.537204 0.000000 4.837531 6.213521 6.394838 4.278986 2.465884 2.866568 3.836260 1.410119 2.445160 4.383409 0.000000 2.952583 1.259024 1.397453 1.438230 3.810958 5.024690 2.535475 4.209014 6.222322 5.402797 5.602688 0.000000 5.152000 7.078655 7.301591 5.074260 2.834189 2.475234 4.343694 2.434911 1.412696 3.851823 1.412656 6.474414 0.000000 5.289485 2.808397 1.472085 3.728812 6.175371 7.377993 4.965985 6.399148 8.535379 7.690505 7.723086 2.463788 8.697265 0.000000 4.795769 3.694082 1.470960 2.819294 4.933141 5.971768 4.097509 5.167012 6.979867 6.375004 6.329167 2.539231 7.145858 2.510757 0.000000 3.851028 4.291922 4.532833 2.638336 2.180592 3.460173 2.723274 1.096637 3.900328 4.763083 2.170138 3.719889 3.427202 5.738050 4.761566 0.000000 5.116683 7.702840 8.036363 5.779010 3.432215 2.168297 4.718731 3.900762 1.096278 2.715357 3.435212 7.158172 2.172638 9.467918 7.850077 4.996550 0.000000 4.009854 6.913784 7.357021 5.298278 3.484608 2.167903 4.097769 4.635866 2.620204 1.103624 4.863318 6.470114 4.030931 8.716751 7.263672 5.610908 2.334715 0.000000 2.607659 5.609413 6.533779 4.469404 2.966312 2.169249 3.101471 4.274365 3.211004 1.103669 4.883492 5.438943 4.451476 7.771096 6.791188 5.053880 3.393490 1.796816 0.000000 2.735378 5.451619 5.742951 3.916865 2.861654 2.186932 2.877639 4.226346 3.339981 1.104590 4.926045 4.943722 4.564782 7.063710 5.679153 4.981449 3.583893 1.793597 1.759747 0.000000 3.218478 3.204106 2.578667 1.022422 2.529663 3.781079 2.084521 2.608370 4.705242 4.584902 3.860613 2.121904 4.751481 3.989104 2.578125 2.285093 5.694138 5.528080 4.988928 4.271014 0.000000 5.755321 6.772739 6.872536 4.944181 3.456536 3.961576 4.706989 2.177726 3.441637 5.478283 1.095188 6.168981 2.183617 8.123376 6.795013 2.500000 4.344234 5.936870 5.954029 6.006172 4.416807 0.000000 6.227406 8.150925 8.328888 6.141573 3.929849 3.460749 5.439369 3.431812 2.177168 4.714145 2.180471 7.540151 1.095716 9.722026 8.108312 4.337161 2.498068 4.695953 5.320717 5.473779 5.759687 2.521044 0.000000 5.724277 3.480652 2.133120 4.395873 6.815700 7.904245 5.542037 7.194300 9.117662 8.038400 8.524669 3.169770 9.401372 1.107082 2.821493 6.632655 9.986077 9.025877 8.122871 7.294471 4.699774 8.996533 10.438219 0.000000 6.158809 3.645520 2.130728 4.337686 6.737129 8.002967 5.676791 6.751686 9.058558 8.463458 7.996398 3.224865 9.068439 1.106851 2.787659 5.985325 10.031098 9.476795 8.612589 7.873657 4.377417 8.262653 10.044034 1.799576 0.000000 5.150058 2.308174 2.097593 3.900971 6.277198 7.508340 4.986291 6.513619 8.701814 7.800304 7.875178 2.490134 8.872973 1.100276 3.425681 5.809936 9.646856 8.868966 7.730979 7.259593 4.350102 8.274998 9.915267 1.793240 1.803326 0.000000 5.589857 4.371686 2.108546 3.823927 5.932998 6.882458 5.033586 6.245013 7.915813 7.137425 7.389397 3.355328 8.149742 2.601545 1.104762 5.865707 8.729888 7.984275 7.553772 6.333828 3.663271 7.863200 9.101182 2.492574 2.821499 3.648225 0.000000 4.255922 3.915318 2.128700 2.506754 4.269421 5.138637 3.544279 4.688225 6.150271 5.456007 5.802184 2.703685 6.446754 3.399348 1.102533 4.512907 6.951032 6.285234 5.964747 4.713446 2.251080 6.393965 7.409825 3.622130 3.839036 4.191455 1.779773 0.000000 5.447371 4.301881 2.156704 3.226245 5.139917 6.243630 4.557674 5.076423 7.081852 6.868319 6.107957 3.140959 7.035817 3.034010 1.110277 4.566926 7.998014 7.725293 7.359712 6.279639 2.665891 6.412246 7.924487 3.529987 2.921513 3.940112 1.787244 1.803035 0.000000 1.2175026 0.2986334 0.2728290 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 35868 LenC2= 6368 LenP2D= 21129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.36D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.275274459352 -686.068648699249 0.206625760103 -686.519557432468 -0.450908733220 -686.621963679062 -0.102406246594 -686.632532776974 -0.010569097911 -686.640257726108 -0.007724949134 -686.640649712852 -0.000391986744 -686.640681683662 -0.000031970810 -686.640687252440 -0.000005568778 -686.640829051359 -0.000141798919 -686.640828851788 0.000000199571 -686.640829294587 -0.000000442799 -686.640829358514 -0.000000063927 -686.640829391266 -0.000000032753 -686.640829394122 -0.000000002855 -686.640829394137 -0.000000000016 -686.640829394159 -0.000000000022 -686.640829394 17 6.839162978448e+02 -3.529589021373e+03 1.195014344873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96875275e-02 2.28061131e+00 -1.59388698e-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 28 29 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012593741 -0.065332567 0.032983689 -0.014577372 -0.063345541 -0.013987766 -0.001182998 -0.006186978 0.018162291 -0.004136507 0.005654156 0.000624675 -0.001571571 -0.000823398 0.001111382 0.004475997 -0.000899756 -0.004315380 -0.000766705 0.062455067 -0.030376634 -0.006180649 0.002741301 0.005986972 0.000310604 -0.003049885 -0.003773165 -0.006922695 -0.013762405 -0.007871470 0.006324187 0.006810177 0.005421072 0.009984170 0.057519706 0.003100302 0.011627414 0.006905799 0.001415354 0.000908396 -0.002126716 -0.015078151 0.003454193 0.003639181 -0.006440881 -0.002290702 0.001021449 0.003249388 0.001991985 -0.001923365 -0.003819002 0.004320527 0.001229898 -0.001834838 -0.001045337 -0.000375382 0.000435824 -0.003568051 0.000947868 -0.001216827 0.001948687 -0.001130751 0.001324004 0.001813795 0.003285995 0.003347228 0.003586220 0.001503394 -0.000215378 -0.001123052 0.001917191 0.000768953 0.000604896 0.000240655 0.005259173 0.003344707 0.004283657 0.003408985 -0.000437677 -0.001894324 -0.002283970 0.000941168 0.002513160 0.001861759 0.000760110 -0.001817584 0.002752407 0.065332567 0.015115334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.658810206429 -686.658821837093 -0.000011630665 -686.658821733847 0.000000103247 -686.658821870844 -0.000000136997 -686.658821878780 -0.000000007936 -686.658821882036 -0.000000003256 -686.658821882105 -0.000000000069 -686.658821882129 -0.000000000024 -686.658821882146 -0.000000000018 -686.658821882 9 6.833087450609e+02 -3.507978581206e+03 1.184613954546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 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 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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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13254 0.85913 0.97712 0.86692 1.32254 1.04471 1.00322 0.42530 0.23898 0.33166 1.13253 0.85917 0.97602 0.85435 1.27833 1.05177 1.04771 0.41860 0.25208 0.37169 1.15916 0.83121 0.81780 0.67365 0.95895 0.97897 1.14576 0.10317 0.11286 0.36651 1.15918 0.83110 0.82516 0.73507 0.96454 0.99485 1.15389 0.15862 0.19192 0.47387 1.17434 0.81386 0.74809 0.50053 0.88996 0.82321 0.89362 -0.04064 0.16560 -0.08961 1.17445 0.81387 0.75940 0.42103 0.90424 0.78086 0.87295 -0.10761 0.12091 -0.05934 1.17455 0.81394 0.78907 0.28032 0.89209 0.82950 0.75811 0.08129 0.05879 0.14695 1.17439 0.81401 0.75217 0.55257 0.92742 0.79068 0.89178 0.15013 0.20675 0.11608 1.17440 0.81404 0.75413 0.54304 0.91515 0.80203 0.89270 0.13304 0.20746 0.16741 1.17418 0.81429 0.72360 0.73025 0.93735 0.92578 0.87318 0.21943 0.22344 0.16867 1.17440 0.81416 0.75413 0.52852 0.90371 0.80429 0.90145 -0.01376 0.22199 0.15746 1.17448 0.81443 0.78963 0.14018 0.83344 0.85980 0.79610 0.10112 0.04183 0.15013 1.17444 0.81414 0.75856 0.52134 0.92962 0.78959 0.87851 0.12883 0.19260 0.03316 1.17425 0.81440 0.73323 0.69892 0.76974 0.97937 0.93985 0.07732 0.21455 0.20978 1.17425 0.81445 0.73259 0.70571 0.95856 0.82212 0.90975 0.22178 0.11179 0.19074 0.51548 0.23141 0.51608 0.24787 0.51250 0.27662 0.50337 0.22647 0.50710 0.26206 0.49406 0.17090 0.51549 0.25128 0.51553 0.25271 0.51071 0.26020 0.51153 0.26716 0.50343 0.21183 0.51051 0.24881 0.51009 0.24062 0.51048 0.25975 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 28 29 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.202115 -0.242262 -0.148049 -0.488201 0.121043 0.319233 0.175399 -0.375987 -0.403409 -0.790178 -0.246364 0.298858 -0.220789 -0.611413 -0.641741 0.253104 0.236054 0.210886 0.270167 0.230842 0.335042 0.233229 0.231762 0.229093 0.221316 0.284735 0.240680 0.249296 0.229770 0.00000 2.78668818e-01 2.70432030e+00 -9.62615566e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7083 6.8737 -0.2447 6.9144 -72.3179 -94.1299 -85.3089 -13.5989 0.8200 2.3661 11.6010 -10.2110 -1.3900 -13.5989 0.8200 2.3661 11.3666 -0.2715 37.3622 7.6298 42.8191 0.5149 18.3799 -0.7349 15.0376 10.4061 -3675.9836 -723.4967 -617.2223 57.1938 105.8435 86.5612 -115.3804 114.2722 -96.3847 -824.7212 -773.0887 -220.5656 -0.4758 53.9155 41.0493 0 -686.6588219 3.292E-9 2.29E-5 8.6250505,-7.5916207,-1.0334298,-10.1104479,0.6096816,1.7591398 C01 [X(C11H14N2O2)] 0.2786688 2.7043203 -0.0962616 @ -0.000020648 -0.000022782 -0.000013293 -0.000024843 -0.000070971 0.000033900 0.000013770 -0.000018746 0.000071940 0.000062372 0.000063480 -0.000042079 -0.000024116 -0.000031463 -0.000010844 0.000009855 0.000013108 -0.000009360 0.000044903 0.000007306 0.000046292 -0.000014913 0.000003209 0.000008593 -0.000007107 -0.000003210 -0.000006849 -0.000001033 -0.000035313 0.000006279 0.000002169 0.000005859 0.000002911 -0.000051402 0.000062830 -0.000029303 0.000002950 0.000001211 -0.000001138 0.000019396 -0.000005680 -0.000003124 0.000023978 0.000009634 -0.000053435 -0.000000583 0.000003336 -0.000006070 0.000002647 -0.000006233 -0.000002048 0.000000278 -0.000007281 0.000000778 -0.000006561 0.000002422 0.000001792 -0.000002241 0.000006777 -0.000002169 -0.000032826 0.000004420 0.000008394 0.000006313 0.000004779 -0.000004952 0.000005171 -0.000001602 -0.000006307 -0.000011337 -0.000008796 0.000004318 0.000007414 0.000010899 -0.000006954 -0.000015297 0.000001227 -0.000001902 0.000005010 -0.000001238 0.000021302 0.000005280 0.000004031 -0.000004515 0.000001401 0.000008784 -0.000002156 192.1298999999999 AuxInfo=1/0/N:10,14,15,13,11,9,8,6,5,7,12,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s4s5;s5;s6;s6;s8;s2s3s4;s9s11;s3;s3;s8;s9;s10;s10;s10;s4;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000201762 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:10,14,15,13,11,9,8,6,5,7,12,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s4s5;s5;s6;s6;s8;s2s3s4;s9s11;s3;s3;s8;s9;s10;s10;s10;s4;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14570.inp" -scrdir="/scratch/" chk=000201762-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 000201762 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000042 0.032881 0.011715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.540155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.3970678086 178 416 178 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 0 192.1298999999999 AuxInfo=1/0/N:10,14,15,13,11,9,8,6,5,7,12,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s4s5;s5;s6;s6;s8;s2s3s4;s9s11;s3;s3;s8;s9;s10;s10;s10;s4;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.003873 0.000000 4.176481 2.342831 0.000000 2.350374 2.370409 2.370445 0.000000 2.444550 4.371698 4.800684 2.447369 0.000000 3.025646 5.546245 5.978098 3.688621 1.431014 0.000000 1.258286 3.000795 3.672472 1.417121 1.510227 2.555423 0.000000 3.619351 4.811654 5.078161 2.902752 1.421568 2.470852 2.530250 0.000000 4.404294 6.786473 7.112107 4.825610 2.439797 1.418114 3.835659 2.804497 0.000000 2.919404 5.814936 6.350174 4.262416 2.586918 1.517516 3.018642 3.880568 2.537204 0.000000 4.837531 6.213521 6.394838 4.278986 2.465884 2.866568 3.836260 1.410119 2.445159 4.383408 0.000000 2.952583 1.259024 1.397453 1.438230 3.810958 5.024691 2.535475 4.209015 6.222322 5.402798 5.602688 0.000000 5.152000 7.078655 7.301591 5.074260 2.834190 2.475234 4.343694 2.434912 1.412696 3.851822 1.412657 6.474415 0.000000 5.289486 2.808397 1.472085 3.728812 6.175371 7.377994 4.965985 6.399148 8.535379 7.690506 7.723086 2.463788 8.697265 0.000000 4.795769 3.694082 1.470960 2.819294 4.933141 5.971768 4.097509 5.167013 6.979866 6.375004 6.329167 2.539231 7.145858 2.510757 0.000000 3.851028 4.291922 4.532834 2.638336 2.180592 3.460173 2.723274 1.096636 3.900327 4.763083 2.170138 3.719890 3.427202 5.738050 4.761566 0.000000 5.116682 7.702840 8.036362 5.779009 3.432215 2.168296 4.718730 3.900762 1.096278 2.715357 3.435212 7.158172 2.172637 9.467918 7.850077 4.996549 0.000000 4.009854 6.913784 7.357021 5.298278 3.484608 2.167903 4.097769 4.635866 2.620205 1.103625 4.863318 6.470115 4.030931 8.716751 7.263672 5.610908 2.334715 0.000000 2.607660 5.609414 6.533780 4.469404 2.966312 2.169249 3.101471 4.274366 3.211004 1.103669 4.883492 5.438944 4.451476 7.771097 6.791188 5.053880 3.393489 1.796816 0.000000 2.735378 5.451619 5.742950 3.916864 2.861653 2.186931 2.877638 4.226345 3.339981 1.104590 4.926045 4.943722 4.564782 7.063710 5.679152 4.981449 3.583892 1.793598 1.759747 0.000000 3.218477 3.204106 2.578667 1.022422 2.529662 3.781079 2.084520 2.608370 4.705242 4.584901 3.860612 2.121904 4.751481 3.989105 2.578126 2.285093 5.694138 5.528080 4.988928 4.271014 0.000000 5.755321 6.772739 6.872536 4.944181 3.456536 3.961576 4.706989 2.177727 3.441637 5.478283 1.095188 6.168981 2.183618 8.123376 6.795013 2.500000 4.344233 5.936870 5.954029 6.006172 4.416806 0.000000 6.227405 8.150925 8.328888 6.141573 3.929848 3.460748 5.439369 3.431811 2.177168 4.714145 2.180470 7.540150 1.095715 9.722026 8.108311 4.337160 2.498068 4.695953 5.320717 5.473779 5.759686 2.521044 0.000000 5.724277 3.480653 2.133120 4.395873 6.815700 7.904245 5.542037 7.194300 9.117663 8.038400 8.524669 3.169770 9.401373 1.107083 2.821493 6.632656 9.986077 9.025877 8.122872 7.294471 4.699774 8.996533 10.438219 0.000000 6.158809 3.645520 2.130728 4.337687 6.737130 8.002967 5.676791 6.751686 9.058558 8.463458 7.996398 3.224864 9.068440 1.106851 2.787659 5.985326 10.031098 9.476795 8.612590 7.873657 4.377418 8.262653 10.044034 1.799576 0.000000 5.150058 2.308174 2.097593 3.900972 6.277199 7.508340 4.986291 6.513619 8.701814 7.800304 7.875178 2.490134 8.872974 1.100276 3.425681 5.809936 9.646855 8.868966 7.730979 7.259592 4.350102 8.274998 9.915266 1.793241 1.803326 0.000000 5.589858 4.371686 2.108546 3.823928 5.932999 6.882459 5.033587 6.245014 7.915813 7.137426 7.389397 3.355328 8.149743 2.601545 1.104762 5.865708 8.729888 7.984275 7.553773 6.333829 3.663271 7.863201 9.101182 2.492574 2.821498 3.648226 0.000000 4.255922 3.915318 2.128700 2.506754 4.269421 5.138637 3.544279 4.688225 6.150271 5.456007 5.802184 2.703685 6.446754 3.399349 1.102533 4.512908 6.951032 6.285234 5.964747 4.713446 2.251080 6.393965 7.409824 3.622131 3.839036 4.191455 1.779774 0.000000 5.447371 4.301881 2.156704 3.226245 5.139918 6.243630 4.557675 5.076424 7.081852 6.868319 6.107957 3.140959 7.035817 3.034010 1.110278 4.566927 7.998014 7.725294 7.359713 6.279639 2.665892 6.412246 7.924487 3.529987 2.921513 3.940112 1.787244 1.803035 0.000000 C11H14N2O2 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 0 0 192.1298999999999 AuxInfo=1/0/N:10,14,15,13,11,9,8,6,5,7,12,4,3,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s4s5;s5;s6;s6;s8;s2s3s4;s9s11;s3;s3;s8;s9;s10;s10;s10;s4;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2175027 0.2986334 0.2728290 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= 35868 LenC2= 6368 LenP2D= 21129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.36D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.288812932973 -685.934985463483 0.353827469489 -686.455113512604 -0.520128049121 -686.649670194941 -0.194556682338 -686.654245622398 -0.004575427457 -686.658424930026 -0.004179307628 -686.658754240733 -0.000329310707 -686.658819224744 -0.000064984011 -686.658843470805 -0.000024246062 -686.658846205140 -0.000002734335 -686.658849124462 -0.000002919322 -686.658849319506 -0.000000195044 -686.658849364335 -0.000000044829 -686.658849449280 -0.000000084945 -686.658849467812 -0.000000018532 -686.658849468337 -0.000000000525 -686.658849468384 -0.000000000048 -686.658849468418 -0.000000000033 -686.658849468 18 6.833085687012e+02 -3.507978305186e+03 1.184613819208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782555. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 2.96D+02 8.06D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.09D+02 1.91D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 3.70D-01 1.14D-01. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.21D-04 9.09D-04. 56 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.34D-08 1.15D-05. 3 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 1.50D-12 1.85D-07. 1 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 6.12D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 408 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.978 -3.859 138.424 5.329 4.260 96.176 297.099 -11.313 289.949 19.647 -1.342 175.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1409.300S Wed Nov 8 17:23:52 2017 -18.74199 -18.73191 -14.04127 -14.04023 -10.03000 -10.01239 -9.94762 -9.93010 -9.92881 -9.92681 -9.92145 -9.91882 -9.91680 -9.91300 -9.88655 -0.96936 -0.94576 -0.86782 -0.84039 -0.79001 -0.70802 -0.69920 -0.67054 -0.65260 -0.62456 -0.58606 -0.55378 -0.53198 -0.52114 -0.49302 -0.47330 -0.43805 -0.43418 -0.42650 -0.42263 -0.39728 -0.37951 -0.37545 -0.37304 -0.37072 -0.36288 -0.36057 -0.35768 -0.34072 -0.33850 -0.33184 -0.31901 -0.31531 -0.30903 -0.24341 -0.23515 -0.22802 -0.21962 -0.20715 -0.19949 -0.07969 -0.04711 -0.02476 0.01503 0.04598 0.07036 0.08358 0.08707 0.09461 0.09684 0.11032 0.11558 0.12518 0.13067 0.13637 0.14118 0.15343 0.16038 0.16290 0.17029 0.17462 0.18063 0.18935 0.19798 0.20471 0.21929 0.22406 0.23278 0.24211 0.24945 0.25549 0.26191 0.27146 0.28193 0.29134 0.29356 0.30690 0.30786 0.31151 0.32412 0.33434 0.34766 0.35581 0.36082 0.36252 0.37261 0.38191 0.39353 0.39652 0.40154 0.40826 0.42128 0.42653 0.43943 0.45132 0.45833 0.47584 0.47982 0.51085 0.52275 0.53749 0.55248 0.58118 0.59741 0.60635 0.61539 0.63223 0.64246 0.67258 0.68708 0.71365 0.72416 0.74707 0.76233 0.78195 0.81301 0.82690 0.86041 0.87226 0.88980 0.89460 0.91254 0.92129 0.94584 0.95671 0.98159 0.99630 1.00329 1.02789 1.04313 1.07528 1.08721 1.09793 1.10708 1.11426 1.12400 1.13491 1.15329 1.19646 1.20719 1.22852 1.28920 1.32392 1.36896 1.40161 1.46613 1.66286 1.73069 22.28375 22.39065 22.50022 22.51227 22.55884 22.56563 22.58108 22.63610 22.66411 22.68502 22.77552 31.46102 31.48763 41.54731 41.56897 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 28 29 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.202076 -0.242352 -0.148142 -0.488283 0.121301 0.319074 0.175243 -0.375986 -0.403456 -0.790147 -0.246444 0.299144 -0.220767 -0.611382 -0.641688 0.253101 0.236069 0.210883 0.270171 0.230862 0.335061 0.233260 0.231730 0.229092 0.221318 0.284707 0.240663 0.249287 0.229757 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 N N C C C C C C C C C C C -0.202076 -0.242352 -0.148142 -0.153223 0.121301 0.319074 0.175243 -0.122885 -0.167388 -0.078231 -0.013183 0.299144 0.010963 0.123736 0.078019 0.00000 5.92689016e-02 -2.08294245e+00 1.74858314e+00 1.90978408e+02 -3.85856342e+00 1.38424360e+02 5.32880979e+00 4.26027513e+00 9.61760004e+01 -6.8438 -5.2027 0.0004 0.0007 0.0008 2.2433 28.0156 38.5313 63.0723 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 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|A|A|A|A|A|A 27.7277 38.5191 63.0508 86.6613 105.6746 122.7641 129.7265 144.5846 157.1646 204.3973 222.7186 240.1909 260.0630 325.0915 363.1667 386.3270 397.9187 451.4937 464.5800 510.3298 554.2848 588.2621 597.6443 645.5964 689.5004 705.2190 738.4810 750.7779 784.8857 817.2740 878.9357 900.3067 954.8316 969.6860 992.9422 994.3554 1045.3755 1049.9557 1057.8943 1070.2314 1096.3492 1132.0392 1136.8612 1147.3765 1177.6346 1206.3974 1230.9962 1252.2929 1282.7571 1358.6582 1372.6526 1404.3825 1412.6976 1419.0663 1425.9864 1443.6820 1455.4910 1471.4437 1473.5605 1478.2787 1482.9923 1489.5234 1500.9830 1578.5644 1605.9822 1619.1579 1655.9971 2948.8169 2968.9967 2991.6833 3040.9500 3044.1380 3077.4144 3092.2746 3093.0032 3120.4874 3121.8608 3127.7630 3143.7023 3163.8541 3527.6748 3.6627 4.5879 3.6094 4.5828 2.1525 1.3443 1.6231 1.1532 2.1200 4.1382 3.1301 3.6727 5.6591 4.2409 4.9617 2.9670 3.3004 3.2448 3.6224 4.3678 5.3243 1.6797 2.0488 6.1524 6.2424 7.1089 2.7322 2.1685 2.6644 4.7286 1.3394 6.1726 1.5355 2.7982 1.5898 1.3517 1.6456 2.1299 1.3778 2.7912 1.2307 1.7302 1.5608 1.8541 1.0633 2.8187 2.8302 5.5499 1.4604 3.1917 7.1603 1.2457 1.9175 1.1801 1.8713 1.1682 1.0812 1.2243 1.0665 1.8848 1.1431 1.0567 1.1354 6.5083 5.8923 5.7221 9.9824 1.0435 1.0365 1.0366 1.0939 1.0990 1.0965 1.1007 1.0994 1.0970 1.0859 1.0890 1.0937 1.1008 1.0768 0.0017 0.0040 0.0085 0.0203 0.0142 0.0119 0.0161 0.0142 0.0309 0.1019 0.0915 0.1248 0.2255 0.2641 0.3856 0.2609 0.3079 0.3897 0.4607 0.6702 0.9638 0.3425 0.4312 1.5108 1.7485 2.0831 0.8779 0.7202 0.9671 1.8609 0.6096 2.9478 0.8248 1.5502 0.9235 0.7874 1.0595 1.3834 0.9085 1.8836 0.8715 1.3064 1.1885 1.4381 0.8688 2.4170 2.5268 5.1279 1.4158 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