Gaussian 09 GINC-KIMIK2025 CBGUSER 000224981 EM64L-G09RevD.01 1-Dec-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 158.09049999999996 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:23O1O1ONCCCCCCC3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24179.inp" -scrdir="/scratch/" chk=000224981.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 000224981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 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 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 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 (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 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 4 23 11 12 6 7 11 13 8 12 14 9 15 16 10 17 18 10 19 20 21 22 1.1985 1.1984 1.389 1.0203 1.4397 1.4453 1.555 1.538 1.5409 1.114 1.5293 1.5348 1.1246 1.53 1.1104 1.1087 1.5301 1.1096 1.1121 1.5318 1.1072 1.1071 1.107 1.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 11 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 1 1 4 2 2 4 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 23 11 12 12 7 11 13 11 13 13 8 12 14 12 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 4 5 5 4 6 6 105.0357 120.2915 119.6862 114.6723 115.6069 104.7155 109.6582 107.404 109.385 109.8756 116.7072 105.5631 107.922 112.9961 107.4638 105.5591 112.3292 110.2779 109.0857 108.929 110.3678 105.6376 113.7892 108.7279 109.1165 109.2848 109.8009 105.8096 110.0688 109.7516 110.4525 110.2738 110.3041 105.9151 110.4593 109.7755 110.1812 110.3282 110.2136 105.784 125.801 129.5217 104.5313 124.8766 130.0503 105.0708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 23 23 3 3 12 12 3 3 11 11 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 7 7 13 13 5 5 5 12 12 12 14 14 14 5 5 8 8 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 1 5 1 5 2 6 2 6 8 12 14 8 12 14 8 12 14 9 15 16 9 15 16 9 15 16 1 4 1 4 1 4 10 17 18 10 17 18 10 17 18 2 4 2 4 2 4 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 -104.528 102.6646 15.7744 -168.2788 169.8689 -14.1843 -26.4086 154.0894 179.3279 -0.1742 -31.0558 95.392 -152.106 -149.0126 -22.5648 89.9372 93.1422 -140.41 -27.908 41.2196 -80.4901 163.9207 157.6705 35.9608 -79.6284 -83.1206 155.1697 39.5805 -162.1289 22.1332 74.4619 -101.2761 -44.432 139.83 36.6812 -85.362 159.679 -85.9878 151.9689 37.01 157.973 35.9297 -79.0292 -165.072 14.3944 -36.389 143.0774 80.7776 -99.756 -57.5471 -179.0906 64.4946 64.9287 -56.6148 -173.0296 -179.522 58.9345 -57.4803 -52.6248 -174.5059 69.3828 69.1101 -52.771 -168.8823 -175.2476 62.8713 -53.24 63.4325 -175.0128 -58.556 -175.3358 -53.7811 62.6757 -58.6971 62.8576 179.3144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4276 LenP2D= 15335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.90D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00488 0.00641 0.00704 0.00841 0.01400 0.01888 0.02258 0.02614 0.03157 0.03598 0.03916 0.04254 0.04333 0.04537 0.04789 0.04871 0.05385 0.05444 0.05591 0.05900 0.06482 0.07265 0.07909 0.07989 0.08007 0.08194 0.08444 0.10054 0.12005 0.12294 0.14941 0.17440 0.18550 0.19302 0.22689 0.23160 0.24039 0.24798 0.25836 0.27195 0.27691 0.27995 0.28426 0.28500 0.29101 0.29919 0.31354 0.32161 0.32350 0.32546 0.32645 0.32723 0.32814 0.32902 0.32923 0.32935 0.35332 0.36654 0.44106 0.46053 0.85533 1.02367 RFO step: Lambda=-7.17961284D-07. 1 2 3 0.00064723 0.00000104 0.00000000 0.00000301 0.00000283 0.00000283 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.38538 2.35517 2.69101 1.90676 2.65642 2.68425 2.96275 2.95598 2.88404 2.08521 2.91715 2.92262 2.09818 2.91690 2.09536 2.08755 2.91847 2.09343 2.09011 2.91877 2.09047 2.09663 2.08988 2.09512 1.78104 2.10423 2.15645 2.02127 1.98530 1.80342 1.94556 1.88600 1.91064 1.92956 2.04289 1.82800 1.87821 1.99804 1.88271 1.81831 1.95748 1.90722 1.89416 1.88893 1.94973 1.86369 1.98183 1.89042 1.88970 1.89703 1.93215 1.86903 1.92309 1.90447 1.92461 1.93006 1.91462 1.86626 1.93107 1.90619 1.92182 1.93028 1.90965 1.86372 2.12040 2.30159 1.85783 2.21118 2.25822 1.81261 0.04921 3.13514 -0.06660 2.99680 3.12651 -0.09328 -0.07784 3.01521 3.01052 -0.17962 -0.61128 1.62239 -2.73318 -2.65143 -0.41776 1.50986 1.55924 -2.49027 -0.56265 0.77734 -1.31727 2.93976 2.76881 0.67420 -1.35195 -1.41188 2.77670 0.75054 -2.91304 0.31812 1.26116 -1.79087 -0.82946 2.40170 0.68004 -1.42885 2.83325 -1.46870 2.70559 0.68451 2.79959 0.69070 -1.33038 -2.82565 0.36631 -0.56500 2.62695 1.48698 -1.60424 -1.02736 3.13363 1.08871 1.07787 -1.04433 -3.08925 3.12476 1.00256 -1.04236 -0.90776 -3.03646 1.20548 1.19741 -0.93129 -2.97254 -3.03757 1.11691 -0.92433 1.09035 -3.07833 -1.03009 -3.08592 -0.97142 1.07683 -1.03166 1.08284 3.13109 -0.00025 0.00021 0.00005 -0.00004 0.00019 -0.00015 -0.00010 0.00011 0.00004 0.00000 0.00006 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00031 0.00014 -0.00009 -0.00006 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00008 -0.00005 -0.00003 0.00002 -0.00010 0.00008 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00005 -0.00010 0.00040 -0.00001 -0.00009 0.00020 -0.00010 -0.00002 0.00017 0.00001 0.00013 0.00009 -0.00005 -0.00004 0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00004 0.00000 -0.00003 0.00130 0.00036 -0.00011 -0.00020 0.00004 0.00001 -0.00020 0.00015 0.00004 -0.00004 0.00000 0.00003 0.00003 -0.00009 0.00003 0.00001 0.00012 0.00003 -0.00009 -0.00008 -0.00004 0.00005 0.00008 -0.00003 0.00007 -0.00011 -0.00004 0.00003 0.00008 0.00014 -0.00014 -0.00001 -0.00009 0.00002 -0.00005 0.00004 -0.00003 0.00004 -0.00002 0.00003 0.00041 -0.00040 0.00005 0.00014 -0.00026 0.00012 -0.00251 -0.00215 -0.00041 0.00008 -0.00075 -0.00026 -0.00012 -0.00015 0.00025 0.00022 0.00024 0.00015 0.00018 0.00003 -0.00005 -0.00002 0.00016 0.00008 0.00011 -0.00035 -0.00035 -0.00038 -0.00021 -0.00022 -0.00024 -0.00014 -0.00015 -0.00017 0.00081 0.00017 0.00068 0.00005 0.00056 -0.00007 0.00002 0.00013 0.00007 0.00005 0.00016 0.00010 0.00008 0.00019 0.00013 -0.00008 -0.00006 -0.00012 -0.00010 -0.00013 -0.00011 0.00026 0.00013 0.00011 0.00033 0.00020 0.00018 0.00032 0.00019 0.00016 -0.00007 -0.00011 -0.00016 -0.00013 -0.00017 -0.00022 -0.00019 -0.00023 -0.00027 -0.00009 -0.00005 0.00000 0.00013 0.00017 0.00022 0.00009 0.00013 0.00018 -0.00031 0.00026 -0.00017 -0.00018 0.00013 -0.00043 -0.00034 0.00027 0.00019 0.00001 0.00006 0.00002 -0.00007 -0.00007 0.00002 0.00003 -0.00001 0.00000 0.00004 0.00003 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00040 -0.00033 -0.00005 0.00007 0.00020 0.00024 -0.00011 -0.00026 -0.00012 0.00020 -0.00020 0.00006 -0.00031 0.00011 0.00015 -0.00002 0.00008 -0.00005 -0.00013 0.00023 -0.00011 0.00000 0.00030 -0.00021 0.00002 0.00002 -0.00014 -0.00013 -0.00003 0.00013 0.00005 0.00004 -0.00004 0.00013 0.00002 -0.00005 0.00007 -0.00014 -0.00004 0.00005 0.00013 -0.00018 0.00004 -0.00026 0.00024 -0.00076 -0.00024 0.00084 0.00080 0.00037 0.00033 -0.00125 -0.00079 -0.00074 -0.00028 0.00052 0.00008 0.00019 0.00050 0.00006 0.00017 0.00042 -0.00002 0.00009 -0.00013 0.00000 0.00012 0.00008 0.00021 0.00032 -0.00029 -0.00016 -0.00005 -0.00023 -0.00017 -0.00036 -0.00030 0.00010 0.00015 -0.00063 -0.00087 -0.00075 -0.00024 -0.00048 -0.00036 -0.00032 -0.00056 -0.00044 0.00062 0.00013 0.00050 0.00001 0.00057 0.00008 -0.00009 -0.00005 -0.00005 -0.00009 -0.00005 -0.00005 -0.00018 -0.00014 -0.00014 0.00031 0.00012 0.00018 0.00070 0.00052 0.00058 0.00056 0.00037 0.00044 0.00011 0.00027 0.00018 0.00001 0.00017 0.00008 0.00001 0.00017 0.00008 -0.00027 0.00027 -0.00022 -0.00028 0.00053 -0.00043 -0.00043 0.00047 0.00010 -0.00001 0.00023 0.00002 0.00006 0.00002 -0.00003 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00004 -0.00008 0.00001 -0.00003 0.00129 0.00075 -0.00044 -0.00026 0.00010 0.00021 0.00004 0.00004 -0.00021 -0.00016 0.00019 -0.00017 0.00009 -0.00039 0.00014 0.00015 0.00009 0.00012 -0.00013 -0.00021 0.00019 -0.00007 0.00008 0.00027 -0.00014 -0.00009 -0.00002 -0.00011 -0.00006 0.00011 -0.00001 0.00004 -0.00005 -0.00003 0.00008 0.00006 -0.00008 0.00011 -0.00017 -0.00001 0.00045 -0.00027 -0.00014 0.00019 -0.00052 0.00036 -0.00326 -0.00239 0.00043 0.00088 -0.00038 0.00008 -0.00136 -0.00094 -0.00049 -0.00007 0.00076 0.00024 0.00037 0.00053 0.00001 0.00014 0.00058 0.00006 0.00019 -0.00047 -0.00035 -0.00026 -0.00013 -0.00001 0.00008 -0.00043 -0.00031 -0.00022 0.00057 0.00000 0.00033 -0.00025 0.00066 0.00009 -0.00061 -0.00074 -0.00068 -0.00018 -0.00032 -0.00025 -0.00024 -0.00038 -0.00031 0.00054 0.00007 0.00038 -0.00009 0.00045 -0.00003 0.00017 0.00008 0.00005 0.00024 0.00015 0.00012 0.00014 0.00005 0.00002 0.00024 0.00001 0.00003 0.00057 0.00034 0.00036 0.00037 0.00014 0.00016 0.00001 0.00022 0.00017 0.00014 0.00035 0.00030 0.00010 0.00031 0.00026 2.38511 2.35544 2.69078 1.90648 2.65696 2.68382 2.96232 2.95645 2.88413 2.08520 2.91739 2.92264 2.09824 2.91692 2.09533 2.08754 2.91847 2.09339 2.09012 2.91880 2.09051 2.09655 2.08989 2.09509 1.78234 2.10498 2.15601 2.02100 1.98540 1.80363 1.94560 1.88604 1.91043 1.92939 2.04308 1.82783 1.87831 1.99765 1.88285 1.81847 1.95757 1.90734 1.89403 1.88872 1.94992 1.86362 1.98190 1.89069 1.88956 1.89694 1.93213 1.86892 1.92303 1.90457 1.92459 1.93010 1.91457 1.86623 1.93116 1.90625 1.92174 1.93038 1.90948 1.86371 2.12086 2.30131 1.85770 2.21136 2.25769 1.81296 0.04594 3.13276 -0.06618 2.99768 3.12613 -0.09320 -0.07921 3.01427 3.01002 -0.17968 -0.61052 1.62262 -2.73281 -2.65090 -0.41775 1.51001 1.55982 -2.49021 -0.56246 0.77687 -1.31762 2.93950 2.76868 0.67419 -1.35188 -1.41231 2.77639 0.75032 -2.91247 0.31812 1.26148 -1.79112 -0.82881 2.40178 0.67943 -1.42959 2.83257 -1.46889 2.70528 0.68426 2.79934 0.69032 -1.33070 -2.82510 0.36638 -0.56462 2.62686 1.48743 -1.60427 -1.02719 3.13371 1.08876 1.07810 -1.04418 -3.08913 3.12490 1.00261 -1.04234 -0.90752 -3.03645 1.20551 1.19798 -0.93095 -2.97218 -3.03719 1.11706 -0.92417 1.09036 -3.07811 -1.02991 -3.08578 -0.97107 1.07713 -1.03156 1.08315 3.13135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000050 0.004459 0.000648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.981362e-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 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 4 23 11 12 6 7 11 13 8 12 14 9 15 16 10 17 18 10 19 20 21 22 1.2623 1.2463 1.424 1.009 1.4057 1.4204 1.5678 1.5642 1.5262 1.1034 1.5437 1.5466 1.1103 1.5436 1.1088 1.1047 1.5444 1.1078 1.106 1.5445 1.1062 1.1095 1.1059 1.1087 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 3 11 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 1 1 4 2 2 4 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 23 11 12 12 7 11 13 11 13 13 8 12 14 12 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 4 5 5 4 6 6 102.0463 120.5637 123.5556 115.81 113.7494 103.3283 111.4725 108.0597 109.4717 110.5554 117.049 104.7369 107.6137 114.4794 107.8711 104.1816 112.1551 109.2756 108.5274 108.2277 111.7113 106.7814 113.5502 108.313 108.2717 108.6918 110.7039 107.0878 110.1849 109.1179 110.2718 110.584 109.6997 106.9288 110.6422 109.2167 110.1125 110.5967 109.4147 106.7831 121.4902 131.8713 106.446 126.6912 129.3862 103.8546 -DE/DX = 0.0003|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 23 23 3 3 12 12 3 3 11 11 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 7 7 13 13 5 5 5 12 12 12 14 14 14 5 5 8 8 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 4 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 12 1 5 1 5 2 6 2 6 8 12 14 8 12 14 8 12 14 9 15 16 9 15 16 9 15 16 1 4 1 4 1 4 10 17 18 10 17 18 10 17 18 2 4 2 4 2 4 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 2.8194 179.6305 -3.8161 171.7039 179.1356 -5.3443 -4.4602 172.7586 172.4898 -10.2914 -35.024 92.956 -156.5995 -151.9157 -23.9356 86.5088 89.3379 -142.6821 -32.2376 44.5381 -75.474 168.4358 158.6412 38.6291 -77.4611 -80.8947 159.0931 43.0029 -166.9051 18.2267 72.2589 -102.6093 -47.5248 137.607 38.9634 -81.8671 162.3334 -84.1505 155.019 39.2195 160.4046 39.5741 -76.2254 -161.8976 20.988 -32.3723 150.5133 85.198 -91.9164 -58.8633 179.5436 62.3783 61.7574 -59.8358 -177.001 179.0355 57.4424 -59.7229 -52.0106 -173.9764 69.0688 68.6066 -53.3592 -170.314 -174.0398 63.9944 -52.9604 62.4723 -176.3755 -59.0197 -176.8102 -55.658 61.6978 -59.11 62.0421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:23O1O1ONCCCCCCC3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.646523 0.000000 2.865799 2.870820 0.000000 2.351078 2.346513 1.389011 0.000000 2.482191 3.627237 3.681356 2.358062 0.000000 3.611914 2.481715 3.644475 2.366041 1.555025 0.000000 3.149461 4.405847 4.538353 3.236611 1.537959 2.617377 0.000000 4.958965 3.028853 4.925804 3.655350 2.625770 1.529349 2.999101 0.000000 4.634860 4.783026 5.678373 4.317158 2.548411 2.962328 1.530043 2.515229 0.000000 5.205539 3.837161 5.453642 4.144729 2.977741 2.562819 2.509198 1.530122 1.531837 0.000000 1.198457 3.565376 2.453434 1.439675 1.540949 2.451530 2.481442 3.809961 3.830477 4.163524 0.000000 3.565547 1.198429 2.450888 1.445334 2.460562 1.534794 3.379309 2.555090 3.972382 3.349770 2.428751 0.000000 2.786416 4.493399 4.443519 3.236334 1.114048 2.196537 2.178026 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2.179545 2.755562 1.107072 2.179235 4.301031 4.549946 2.872963 3.854601 3.086613 2.509968 2.616951 3.794383 1.767406 0.000000 6.297280 4.623494 6.499608 5.216100 4.017825 3.507682 3.475023 2.170907 2.179474 1.106982 5.263103 4.309500 4.557822 4.279494 3.758502 4.330008 2.453528 2.527968 2.484433 2.542586 0.000000 5.178976 3.479038 5.056334 3.873273 3.311374 2.900372 2.745832 2.176854 2.178775 1.107995 4.149771 3.163249 4.203008 3.944755 2.554738 3.768884 3.083643 2.472624 2.539820 3.098823 1.766443 0.000000 3.282682 3.212290 1.020265 1.924987 4.180585 4.219856 4.731536 5.339510 5.861163 5.625519 2.965552 2.950338 5.060160 4.758659 4.114895 5.329403 6.287187 5.455493 6.450203 6.651761 6.647957 5.048029 0.000000 1.4318859 0.8620292 0.6081435 -10.02342 -9.93539 -9.93434 -9.91290 -9.90732 -9.90379 -9.90197 -1.04925 -1.00427 -0.99409 -0.84394 -0.76957 -0.70326 -0.69929 -0.61802 -0.58529 -0.56798 -0.55054 -0.51010 -0.47390 -0.44844 -0.43483 -0.43230 -0.41190 -0.40606 -0.38873 -0.37727 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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 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 -18.83280 -18.77408 -18.77102 -14.09346 -10.02464 -10.02342 -9.93539 -9.93434 -9.91290 -9.90732 -9.90379 -9.90197 -1.04925 -1.00427 -0.99409 -0.84394 -0.76957 -0.70326 -0.69929 -0.61802 -0.58529 -0.56798 -0.55054 -0.51010 -0.47390 -0.44844 -0.43483 -0.43230 -0.41190 -0.40606 -0.38873 -0.37727 -0.37369 -0.36301 -0.35513 -0.34331 -0.33919 -0.32140 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0.03794 0.19575 -0.02035 0.02271 -0.13653 0.15218 -0.22252 0.02341 -0.00600 0.05649 0.10942 -0.07783 -0.10465 0.11358 0.48837 -0.28448 0.61121 0.21796 -0.74135 -0.31410 -0.11242 0.36065 -0.00472 0.19557 0.04076 0.18147 0.07551 -0.13179 0.11472 0.00045 -0.04367 -0.02314 -0.09266 -0.06319 -0.01113 0.02525 0.15282 0.10412 -0.41112 -0.12651 -0.36152 0.00433 -0.00171 -0.00263 -0.00647 -0.00546 0.00152 -0.00180 0.00265 0.00195 -0.02846 -0.00482 -0.01260 0.00050 -0.00016 -0.00012 -0.00004 0.00014 0.00012 0.00040 0.00064 0.00004 -0.00009 0.00011 -0.00007 0.00574 0.00058 0.00333 -0.01890 -0.01387 -0.00414 -0.02095 0.00109 -0.05833 -0.00220 -0.08049 -0.04430 -0.03432 -0.04903 0.01789 -0.02179 -0.01627 0.00840 0.00438 -0.03410 0.05688 -0.00155 -0.01128 -0.05249 0.00030 -0.00124 0.00446 0.00411 0.00309 -0.00198 0.05409 -0.10132 0.00605 -0.01820 -0.09403 1.10854 -0.65186 0.26704 -0.25389 0.26712 -0.07678 0.35489 0.37149 0.05567 -0.20954 -0.07647 0.04643 -0.12047 -0.01475 0.03034 0.05389 0.08065 -0.09200 -0.04304 -0.03533 -0.00767 0.07515 -0.11269 -0.06541 0.04721 0.07059 0.01946 0.05455 -0.23446 -0.16024 0.15312 0.09000 -0.18441 0.04818 -0.12393 -0.00176 -0.03729 -0.01698 -0.17908 0.14109 0.03836 -0.00950 -0.15183 0.04099 -0.03580 -0.08054 -0.19668 -0.29706 -0.02044 0.09523 -0.23759 0.26775 -0.62863 -0.05795 0.13941 -0.53831 -1.67843 -0.09547 -0.79609 -0.08535 0.14246 -0.06122 0.12004 -0.24518 -0.02270 -0.11458 -0.21755 0.04798 -0.19736 0.21218 0.04409 -0.00344 -0.19121 0.03211 -0.11261 0.00271 0.12910 0.04085 0.14664 0.01319 0.27405 0.10660 0.16955 -0.01585 0.00555 0.00669 0.01186 0.02290 -0.01288 0.01439 -0.00086 0.00771 -0.01668 0.00263 0.00073 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13245 0.85919 0.97802 0.82270 1.20758 1.14511 1.05746 0.32046 0.26627 0.35036 1.13245 0.85920 0.97787 0.82230 1.23677 1.09417 1.07959 0.40043 0.19680 0.34329 1.13252 0.85918 0.96519 0.95009 0.93643 1.37361 1.07186 0.26460 0.50325 0.29935 1.15942 0.83075 0.84806 0.69938 0.85120 0.99861 1.15385 0.08331 0.10400 0.42405 1.17427 0.81407 0.72126 0.61757 0.85623 0.87779 0.90830 0.04799 0.05458 0.15941 1.17427 0.81407 0.72035 0.62171 0.88090 0.85840 0.90405 0.08392 0.00149 0.15950 1.17428 0.81420 0.72346 0.63381 0.86740 0.91767 0.88107 0.08069 0.20555 0.15177 1.17425 0.81424 0.72129 0.64525 0.85730 0.92223 0.89441 0.09545 0.18954 0.13993 1.17427 0.81426 0.72295 0.62314 0.87211 0.87274 0.92282 0.10461 0.07350 0.20147 1.17427 0.81427 0.72292 0.62372 0.91389 0.86693 0.88702 0.19939 0.06156 0.13499 1.17453 0.81393 0.79487 0.24674 0.90885 0.83755 0.74846 0.11643 0.06103 0.15697 1.17454 0.81399 0.79532 0.24748 0.85722 0.86325 0.77166 0.11598 0.06700 0.15050 0.50953 0.22825 0.50438 0.22811 0.51295 0.27265 0.51280 0.24793 0.51358 0.28013 0.50832 0.24750 0.51415 0.27412 0.51401 0.28757 0.51448 0.26889 0.51339 0.28055 0.46841 0.15609 -3.4886 -0.6794 0.5553 3.5973 -72.8307 -84.0686 -62.6642 3.8062 5.5386 -0.8251 0.3572 -10.8808 10.5236 3.8062 5.5386 -0.8251 7.6336 -8.7613 -2.0876 -16.9371 13.3508 16.4515 20.6966 3.0035 -4.5505 1.6969 -1409.1192 -885.9737 -205.0021 11.8565 50.6341 3.4345 0.6391 19.7688 14.7954 -399.6347 -227.1478 -165.2364 10.7419 -1.5249 5.2392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:23O1O1ONCCCCCCC3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.685949 0.000000 2.794252 2.959383 0.000000 2.328769 2.384627 1.424019 0.000000 2.548375 3.672915 3.709626 2.349463 0.000000 3.668501 2.528113 3.720766 2.337025 1.567819 0.000000 3.222798 4.384155 4.471184 3.272362 1.564239 2.623028 0.000000 5.041294 3.078741 5.010379 3.692091 2.653722 1.543690 3.020755 0.000000 4.721573 4.784678 5.657615 4.380680 2.578854 2.982351 1.543554 2.540196 0.000000 5.307490 3.846034 5.485051 4.239210 3.022941 2.583257 2.532480 1.544386 1.544547 0.000000 1.262287 3.580560 2.457571 1.405719 1.526166 2.427023 2.501236 3.817226 3.856722 4.204972 0.000000 3.570384 1.246301 2.506315 1.420445 2.466495 1.546582 3.349982 2.598739 3.978451 3.380590 2.394249 0.000000 2.869782 4.566665 4.513319 3.207185 1.103447 2.223107 2.194349 3.171886 2.996050 3.659886 2.174708 3.365783 0.000000 3.998747 2.953337 4.079201 2.796467 2.178153 1.110311 3.517245 2.160492 3.860724 3.492468 2.867359 2.113318 2.379410 0.000000 3.231296 4.089425 4.001872 3.027010 2.195779 2.993937 1.108816 3.418243 2.163963 2.763757 2.569894 3.205279 3.081139 4.012459 0.000000 3.183390 5.386945 5.023240 3.942336 2.182964 3.547852 1.104684 4.028014 2.205551 3.508018 2.871746 4.288676 2.407919 4.295226 1.776824 0.000000 5.568099 4.022417 5.861020 4.490734 3.070005 2.164447 3.516465 1.107794 2.838396 2.170005 4.406519 3.490714 3.212072 2.343822 4.164270 4.361089 0.000000 5.738821 2.689858 5.178006 4.017729 3.553218 2.162616 3.981063 1.106037 3.504881 2.194593 4.479235 2.683510 4.141184 2.582526 4.178368 5.037102 1.780613 0.000000 5.368296 5.580292 6.345135 5.178980 3.528249 4.027915 2.173653 3.505711 1.106227 2.193353 4.644141 4.856959 3.948315 4.951706 2.483949 2.519566 3.816560 4.358531 0.000000 5.120396 5.428144 6.335462 4.978730 2.850186 3.277484 2.190944 2.774177 1.109487 2.184469 4.300036 4.560857 2.855804 3.901333 3.091323 2.553276 2.621628 3.813169 1.780299 0.000000 6.395972 4.640544 6.539440 5.310498 4.052501 3.522625 3.499471 2.175430 2.193280 1.105915 5.298362 4.347515 4.557986 4.294345 3.755913 4.365411 2.450869 2.549671 2.515687 2.544375 0.000000 5.283991 3.452718 5.066347 4.008313 3.364469 2.915070 2.759363 2.189038 2.180196 1.108692 4.212002 3.185125 4.227353 3.946413 2.526534 3.775970 3.088719 2.494696 2.537373 3.098313 1.777731 0.000000 2.211306 3.895755 1.009015 1.909369 3.827663 4.210029 4.536362 5.584564 5.892337 5.972445 2.360634 3.250584 4.504906 4.542560 4.105382 4.872661 6.365234 5.904831 6.531149 6.525896 7.062575 5.613435 0.000000 1.4281606 0.8398267 0.6012334 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4269 LenP2D= 15312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.99D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -590.766307651568 -590.508044864855 0.258262786713 -591.009625524972 -0.501580660117 -591.090103617934 -0.080478092962 -591.098734392341 -0.008630774407 -591.099580937868 -0.000846545528 -591.099638344039 -0.000057406171 -591.099643266714 -0.000004922675 -591.099743096438 -0.000099829724 -591.099741332557 0.000001763881 -591.099743583844 -0.000002251288 -591.099743570119 0.000000013726 -591.099743593060 -0.000000022941 -591.099743595110 -0.000000002050 -591.099743595189 -0.000000000079 -591.099743595202 -0.000000000013 -591.099743595202 0.000000000000 -591.099743595 17 5.888435642030e+02 -2.871076968400e+03 9.464792915590e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37253481e+00 -2.67311260e-01 2.18468305e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.044560031 -0.060305087 0.002722283 0.006512703 0.072673258 0.016710244 0.023994433 0.005250439 0.032521801 -0.023189085 -0.004119952 -0.017865906 0.006965584 -0.002728743 -0.012489528 0.002162600 0.002999171 -0.006682413 -0.003044135 -0.010551743 0.008228780 -0.008252405 0.012342559 -0.006178622 -0.006554264 -0.003477908 0.005349609 -0.006497141 0.002686219 0.003332213 -0.044717644 0.061644237 -0.005414364 -0.003367371 -0.077283017 -0.013739358 0.002246079 0.001400396 0.005921179 0.001070740 -0.001029843 0.009103902 -0.001018816 0.001613351 -0.000852798 0.001562258 0.001950054 -0.000477713 -0.000333744 -0.001168935 0.001529470 0.001534236 -0.002924706 -0.001341346 0.000922726 -0.000458992 0.000346784 0.000022545 0.000958319 -0.002178411 0.000377135 0.000585066 -0.001125635 0.001307208 -0.001286467 0.000914442 0.003736326 0.001232324 -0.018334612 0.077283017 0.019836202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -591.114081753071 -591.114261794748 -0.000180041677 -591.114255459186 0.000006335562 -591.114264725367 -0.000009266181 -591.114382327085 -0.000117601717 -591.114382484647 -0.000000157562 -591.114382617419 -0.000000132772 -591.114382659030 -0.000000041612 -591.114382696393 -0.000000037363 -591.114382697551 -0.000000001158 -591.114382697599 -0.000000000048 -591.114382697609 -0.000000000010 -591.114382697615 -0.000000000006 -591.114382698 13 5.884015200294e+02 -2.860422348866e+03 9.412293650483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -18.837138 -18.781674 -18.772662 -14.113490 -10.035224 -10.032858 -9.947183 -9.943719 -9.920370 -9.912422 -9.909550 -9.905728 -1.048357 -0.978390 -0.971640 -0.864165 -0.772727 -0.705322 -0.703640 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1.656048 1.676090 1.685091 22.354742 22.450295 22.495723 22.594463 22.604141 22.646357 22.654232 22.665531 31.414378 41.460646 41.526042 41.528539 29.117887 29.117407 29.116917 22.043919 15.955273 15.956773 15.956783 15.956685 15.957737 15.957714 15.958202 15.958202 2.335649 2.655559 2.736586 2.101710 1.509336 1.517494 1.549588 1.910589 1.583851 1.497060 1.574045 1.428556 1.370421 1.296167 1.383568 1.328747 1.161509 2.018321 2.026334 1.518653 1.801569 1.539049 1.784693 1.591257 1.529886 1.202160 2.094929 1.239018 1.389686 1.407091 2.259274 2.390920 2.413987 2.207458 2.309016 3.008027 1.924264 1.297768 1.055382 1.351676 1.161115 1.412938 1.357985 1.152214 1.748155 1.307215 1.353716 1.861628 1.560299 1.542875 1.459798 1.232525 1.607956 1.330927 1.555155 1.690631 1.600719 1.329385 1.470341 1.467459 2.066111 1.741632 1.484241 1.453242 2.190751 1.623118 1.791012 1.764412 2.109807 2.060354 2.344898 2.097224 1.935813 2.055554 2.332602 2.778346 2.476320 2.349587 3.126782 2.425323 1.988044 2.267528 2.196795 2.225882 2.253551 2.125404 2.106309 2.024942 2.309175 2.512993 2.740877 2.652087 2.535671 2.944688 2.775337 2.739191 2.794319 2.643157 2.907801 2.901027 3.013940 2.978516 3.028005 3.131734 2.841206 2.653736 2.638453 2.732301 2.735959 2.782344 2.785467 3.620215 2.774812 3.170712 3.032525 5.059618 5.168656 5.074126 57.411174 57.405776 57.414882 57.410492 57.410077 57.379093 57.370587 57.386778 80.074150 105.847833 105.843190 105.842835 5.884015200294D+02 PT2233.300S Fri Dec 1 17:21:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C H H H H H H H H H H H -0.139592 -0.142864 -0.356090 -0.152623 -0.231472 -0.218657 -0.449888 -0.453893 -0.381878 -0.398956 0.140628 0.143064 0.262215 0.267515 0.214402 0.239268 0.206288 0.244184 0.211729 0.198427 0.216630 0.206065 0.375499 0.00000 -10.03286 -9.94718 -9.94372 -9.92037 -9.91242 -9.90955 -9.90573 -1.04836 -0.97839 -0.97164 -0.86417 -0.77273 -0.70532 -0.70364 -0.63633 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41.52604 41.52854 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 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 -18.83714 -18.78167 -18.77266 -14.11349 -10.03522 -10.03286 -9.94718 -9.94372 -9.92037 -9.91242 -9.90955 -9.90573 -1.04836 -0.97839 -0.97164 -0.86417 -0.77273 -0.70532 -0.70364 -0.63633 -0.59143 -0.58011 -0.55026 -0.50936 -0.47362 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13254 0.85914 0.97635 0.86116 1.15629 1.14732 1.06577 0.33739 0.32844 0.38207 1.13255 0.85911 0.98216 0.84652 1.25370 1.04881 1.06583 0.41958 0.21495 0.35187 1.13256 0.85911 0.97019 0.94463 0.93571 1.14510 1.28511 0.25098 0.35136 0.47934 1.15939 0.83076 0.85096 0.68112 0.90096 1.01822 1.09435 0.12529 0.10478 0.34722 1.17430 0.81406 0.72212 0.62610 0.84251 0.88174 0.90988 0.03280 0.06283 0.16192 1.17430 0.81406 0.72046 0.63480 0.88076 0.84674 0.90517 0.09314 0.01435 0.14683 1.17431 0.81420 0.72433 0.64351 0.85963 0.92076 0.87186 0.07711 0.20197 0.14304 1.17427 0.81425 0.72205 0.65168 0.84506 0.92704 0.89385 0.08849 0.18522 0.13624 1.17429 0.81427 0.72283 0.63105 0.86390 0.87048 0.92329 0.09909 0.07943 0.20009 1.17429 0.81428 0.72264 0.63176 0.91264 0.85953 0.88648 0.19604 0.06281 0.13993 1.17454 0.81397 0.79375 0.24303 0.90464 0.81729 0.76014 0.10012 0.04192 0.16464 1.17457 0.81407 0.79247 0.26682 0.84020 0.85299 0.78113 0.12662 0.05671 0.14058 0.51256 0.22257 0.51025 0.21515 0.51267 0.27524 0.51363 0.24726 0.51378 0.28321 0.50948 0.24634 0.51372 0.27203 0.51306 0.29179 0.51452 0.26903 0.51253 0.27548 0.46605 0.15388 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C H H H H H H H H H H H -0.246492 -0.175082 -0.354097 -0.113045 -0.228266 -0.230604 -0.430705 -0.438149 -0.378724 -0.400399 0.185947 0.153840 0.264868 0.274592 0.212097 0.239110 0.203017 0.244177 0.214248 0.195143 0.216451 0.211997 0.380076 0.00000 -1.29461603e+00 -8.52115045e-01 -5.72698951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2906 -2.1659 -1.4557 4.1997 -68.9835 -85.1922 -67.5392 -0.1574 -0.0391 -3.7109 4.9215 -11.2872 6.3658 -0.1574 -0.0391 -3.7109 26.8822 -21.9545 -19.4836 -18.0733 -3.1086 -0.8550 7.2718 -4.9903 -12.2694 -5.4893 -1347.4521 -883.8151 -231.1944 -27.5508 -2.0982 10.6588 -2.0460 -23.3841 9.9662 -410.8280 -271.2960 -169.5669 -13.5026 -14.6519 -4.7708 0 -591.1143827 4.829E-9 9.644E-5 3.6589802,-8.3917758,4.7327956,-0.1170514,-0.0290876,-2.7589706 C01[X(C8H11N1O3)] -1.294616 -0.852115 -0.572699 @ -0.000191165 0.000148957 -0.000079282 -0.000043554 0.000203983 0.000057667 -0.000036471 -0.000118241 -0.000105073 -0.000089909 0.000287385 0.000053747 0.000047966 0.000175976 -0.000105143 0.000014445 -0.000089714 -0.000043790 -0.000063665 -0.000047528 0.000048145 -0.000025008 0.000005663 0.000022674 0.000005537 -0.000000258 0.000019954 -0.000016418 0.000009759 -0.000036723 0.000151182 -0.000338303 0.000041906 0.000180964 -0.000370338 -0.000022938 -0.000008362 -0.000006739 0.000008413 0.000011246 -0.000005566 -0.000018194 -0.000029277 -0.000008914 0.000004918 0.000013483 0.000005171 0.000004972 -0.000013128 0.000026941 0.000020984 0.000010654 0.000009664 -0.000004323 -0.000023417 0.000002927 0.000002893 0.000007668 0.000018464 0.000022618 -0.000003418 0.000013382 0.000006337 0.000002356 -0.000005701 -0.000010153 0.000098290 0.000083029 0.000110391 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:23O1O1ONCCCCCCC3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000224981 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:23O1O1ONCCCCCCC3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27578.inp" -scrdir="/scratch/" chk=000224981-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 000224981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 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 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 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 (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| 0.000369 0.000114 0.017874 0.005026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.535704e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.6771213235 142 332 142 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:23O1O1ONCCCCCCC3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.685949 0.000000 2.794252 2.959384 0.000000 2.328768 2.384627 1.424019 0.000000 2.548375 3.672915 3.709626 2.349463 0.000000 3.668500 2.528113 3.720766 2.337024 1.567819 0.000000 3.222798 4.384155 4.471183 3.272361 1.564239 2.623027 0.000000 5.041293 3.078741 5.010379 3.692091 2.653722 1.543690 3.020754 0.000000 4.721572 4.784677 5.657614 4.380680 2.578853 2.982351 1.543554 2.540196 0.000000 5.307489 3.846034 5.485050 4.239209 3.022940 2.583257 2.532479 1.544386 1.544547 0.000000 1.262287 3.580560 2.457571 1.405718 1.526166 2.427022 2.501235 3.817226 3.856721 4.204972 0.000000 3.570384 1.246301 2.506315 1.420445 2.466495 1.546582 3.349982 2.598739 3.978451 3.380589 2.394249 0.000000 2.869781 4.566665 4.513319 3.207185 1.103447 2.223107 2.194349 3.171887 2.996050 3.659886 2.174708 3.365783 0.000000 3.998746 2.953337 4.079201 2.796467 2.178153 1.110311 3.517244 2.160492 3.860723 3.492468 2.867358 2.113318 2.379410 0.000000 3.231296 4.089424 4.001871 3.027010 2.195779 2.993936 1.108816 3.418243 2.163963 2.763757 2.569893 3.205279 3.081139 4.012458 0.000000 3.183390 5.386945 5.023240 3.942336 2.182965 3.547852 1.104684 4.028014 2.205550 3.508017 2.871746 4.288676 2.407920 4.295225 1.776824 0.000000 5.568099 4.022416 5.861020 4.490734 3.070005 2.164448 3.516466 1.107794 2.838396 2.170005 4.406518 3.490714 3.212073 2.343822 4.164271 4.361089 0.000000 5.738821 2.689857 5.178006 4.017729 3.553218 2.162616 3.981063 1.106038 3.504881 2.194593 4.479235 2.683510 4.141184 2.582526 4.178368 5.037102 1.780613 0.000000 5.368295 5.580292 6.345134 5.178979 3.528249 4.027915 2.173653 3.505711 1.106227 2.193354 4.644140 4.856959 3.948315 4.951706 2.483950 2.519566 3.816561 4.358532 0.000000 5.120395 5.428145 6.335462 4.978730 2.850186 3.277485 2.190944 2.774178 1.109487 2.184469 4.300036 4.560857 2.855804 3.901334 3.091323 2.553276 2.621629 3.813170 1.780299 0.000000 6.395972 4.640543 6.539441 5.310499 4.052502 3.522625 3.499471 2.175431 2.193280 1.105915 5.298362 4.347515 4.557987 4.294346 3.755914 4.365411 2.450869 2.549672 2.515688 2.544375 0.000000 5.283991 3.452718 5.066347 4.008314 3.364470 2.915070 2.759363 2.189039 2.180196 1.108692 4.212001 3.185126 4.227354 3.946414 2.526534 3.775970 3.088720 2.494697 2.537373 3.098313 1.777731 0.000000 2.211305 3.895756 1.009015 1.909369 3.827663 4.210029 4.536362 5.584564 5.892336 5.972445 2.360635 3.250584 4.504906 4.542560 4.105382 4.872661 6.365235 5.904831 6.531149 6.525896 7.062576 5.613435 0.000000 C8H11NO3 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 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:23O1O1ONCCCCCCC3C3HHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4281607 0.8398268 0.6012334 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= 4465 NPrTT= 22863 LenC2= 4269 LenP2D= 15312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.99D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -590.773071929813 -590.381310443621 0.391761486192 -590.861709327309 -0.480398883689 -591.108672960436 -0.246963633126 -591.111470153863 -0.002797193428 -591.113716395004 -0.002246241140 -591.114103965958 -0.000387570954 -591.114211447333 -0.000107481376 -591.114222038759 -0.000010591425 -591.114222741346 -0.000000702587 -591.114409796058 -0.000187054712 -591.114409946511 -0.000000150453 -591.114409925839 0.000000020672 -591.114409978663 -0.000000052824 -591.114409981188 -0.000000002525 -591.114409981633 -0.000000000445 -591.114409981649 -0.000000000016 -591.114409981649 0.000000000000 -591.114409982 18 5.884014053520e+02 -2.860422336539e+03 9.412293998819e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015645. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.06D-15 1.39D-09 XBig12= 2.22D+02 1.06D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 8.12D+01 1.38D+00. 69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 2.67D-01 5.96D-02. 69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 1.92D-04 1.26D-03. 45 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 1.90D-08 1.05D-05. 4 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 1.21D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 4.26D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.90D-15 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.357 5.639 109.723 5.085 -3.319 72.466 176.850 22.470 238.038 14.715 -21.413 126.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT909.500S Fri Dec 1 17:25:43 2017 -18.83714 -18.78167 -18.77266 -14.11349 -10.03522 -10.03286 -9.94719 -9.94372 -9.92038 -9.91242 -9.90955 -9.90572 -1.04836 -0.97839 -0.97164 -0.86416 -0.77273 -0.70532 -0.70364 -0.63633 -0.59143 -0.58011 -0.55026 -0.50936 -0.47362 -0.46634 -0.43718 -0.42519 -0.41253 -0.40916 -0.39117 -0.37727 -0.36671 -0.36199 -0.35740 -0.35190 -0.33792 -0.32589 -0.31693 -0.29923 -0.29292 -0.28466 -0.25327 -0.22990 -0.22739 -0.08641 -0.02804 -0.01299 0.05694 0.07107 0.07734 0.08882 0.09545 0.10190 0.10820 0.12304 0.14120 0.14331 0.14987 0.15541 0.16273 0.17875 0.18065 0.18737 0.20207 0.21040 0.21581 0.22541 0.24638 0.25477 0.27362 0.27836 0.28247 0.30035 0.30572 0.31354 0.32355 0.35395 0.36248 0.37222 0.38483 0.40146 0.40408 0.41497 0.43473 0.44245 0.45094 0.46691 0.47199 0.47860 0.50531 0.51781 0.54139 0.56751 0.60481 0.61416 0.64006 0.67651 0.68513 0.70999 0.75145 0.75823 0.78654 0.79014 0.82613 0.85624 0.87696 0.89476 0.91359 0.92556 0.93672 0.95382 0.98828 0.99986 1.01475 1.03897 1.07072 1.10386 1.10910 1.14648 1.15482 1.19169 1.22867 1.32733 1.35711 1.42568 1.45919 1.65605 1.67609 1.68510 22.35474 22.45029 22.49572 22.59446 22.60414 22.64635 22.65423 22.66553 31.41438 41.46065 41.52604 41.52854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C H H H H H H H H H H H -0.246533 -0.175085 -0.354097 -0.113017 -0.228196 -0.230741 -0.430780 -0.438223 -0.378672 -0.400355 0.186052 0.153853 0.264843 0.274629 0.212112 0.239113 0.203031 0.244184 0.214240 0.195142 0.216440 0.211994 0.380068 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.246533 -0.175085 0.025970 -0.113017 0.036647 0.043888 0.020445 0.008992 0.030710 0.028079 0.186052 0.153853 0.00000 1.33308927e+00 -8.20276811e-01 5.29243471e-01 1.12356525e+02 5.63863871e+00 1.09723477e+02 5.08460612e+00 -3.31862616e+00 7.24663092e+01 -18.8191 -7.2445 -0.0008 -0.0006 -0.0004 7.7303 77.8194 99.7028 129.1668 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 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