Gaussian 09 GINC-KIMIK2032 CBGUSER 000195742 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 138.0611 0 1 AuxInfo=1/0/N:8,7,9,10,6,5,4,1,2,3/CRV:3.3,4.3,8.1,10.1/rA:19O1OO1NNNCCC3C3HHHHHHHHH/rB:;;;s4;;s4;s7;s1s6s8;s2s3s4;s7;s7;s8;s8;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12101.inp" -scrdir="/scratch/" chk=000195742.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 000195742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 19 10 5 7 10 15 16 9 17 18 8 11 12 9 13 14 1.2183 1.3887 0.9958 1.2096 1.425 1.4941 1.4094 1.0305 1.0285 1.3959 1.0092 1.0018 1.5365 1.1185 1.1168 1.5137 1.1114 1.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 7 4 4 15 9 9 17 4 4 4 8 8 11 7 7 7 9 9 13 1 1 6 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 19 7 10 10 15 16 16 17 18 18 8 11 12 11 12 12 9 13 14 13 14 14 6 8 8 3 4 4 111.2002 112.9793 120.2091 117.0455 107.4244 111.8807 106.2312 119.4998 123.8499 116.4655 113.2466 108.1853 107.1612 110.2945 110.4941 107.224 109.8427 109.9721 110.019 109.5995 110.9236 106.4286 119.6508 124.7187 115.6228 121.3822 109.7204 128.726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 7 7 10 10 5 5 5 10 10 10 5 5 7 7 17 17 18 18 4 4 4 11 11 11 12 12 12 7 7 13 13 14 14 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 5 5 5 5 7 7 7 7 7 7 10 10 10 10 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 3 4 15 16 15 16 8 11 12 8 11 12 2 3 2 3 1 8 1 8 9 13 14 9 13 14 9 13 14 1 6 1 6 1 6 -4.7015 170.935 125.4176 -118.3673 -89.658 26.5571 81.3348 -41.2434 -156.5614 -64.7759 172.6459 57.3279 16.7582 -168.0177 160.3158 -24.46 -1.9782 178.9804 -176.8562 4.1025 -175.5129 -54.8104 62.1053 -54.1134 66.5891 -176.4952 64.2627 -175.0347 -58.119 8.7045 -172.309 -112.2227 66.7637 130.5482 -50.4653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2892 LenP2D= 10293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.49D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00112 0.00300 0.00611 0.00976 0.01543 0.01728 0.01756 0.01817 0.03549 0.04207 0.04301 0.04943 0.05340 0.05579 0.06590 0.08967 0.09137 0.11835 0.12842 0.15371 0.16015 0.16158 0.16677 0.17486 0.21853 0.22199 0.24205 0.24680 0.25441 0.26197 0.26633 0.27865 0.29198 0.31159 0.32020 0.32303 0.32541 0.32826 0.33571 0.41205 0.42626 0.43091 0.44142 0.46230 0.47493 0.48462 0.48857 0.51665 0.83537 0.97924 RFO step: Lambda=-5.32904882D-08. 1 2 3 0.00267190 0.00000379 0.00000000 0.00000301 0.00000216 0.00000216 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.39431 2.68154 1.87356 2.37973 2.69699 2.78920 2.60692 1.94678 1.94336 2.61984 1.92777 1.92417 2.91642 2.08532 2.08232 2.89769 2.09408 2.08961 1.86825 2.03042 2.14278 2.10891 1.93591 1.93256 1.93387 2.06757 2.13277 2.08279 1.94873 1.90699 1.87512 1.89381 1.94292 1.89542 1.93559 1.87649 1.93299 1.88319 1.94710 1.88566 2.12461 2.14275 2.01566 2.14062 1.93144 2.21097 -0.02028 3.13890 1.85665 -2.27197 -1.33434 0.82023 1.17975 -0.91526 -2.96844 -1.91348 2.27470 0.22151 0.03837 -3.08475 3.12841 0.00529 0.01788 -3.10460 -3.11259 0.04811 -2.93017 -0.87518 1.18134 -0.82744 1.22756 -2.99911 1.25741 -2.97078 -0.91426 0.61823 -2.54269 -1.43268 1.68958 2.78187 -0.37906 0.00005 -0.00001 0.00000 0.00001 -0.00009 0.00003 0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00008 0.00007 0.00001 -0.00008 -0.00033 -0.00009 0.00014 -0.00005 -0.00009 0.00012 -0.00001 0.00001 0.00021 0.00003 -0.00004 -0.00014 -0.00001 -0.00001 0.00004 -0.00004 0.00010 -0.00006 0.00040 0.00027 0.00017 0.00003 0.00004 -0.00007 0.00002 -0.00015 0.00029 0.00004 -0.00025 0.00005 -0.00016 0.00009 -0.00022 0.00012 0.00016 0.00002 0.00004 -0.00006 0.00002 0.00006 -0.00003 -0.00002 0.00043 0.00036 -0.00051 0.00019 0.00040 0.00109 0.00116 0.00120 0.00106 0.00027 0.00031 0.00017 -0.00013 -0.00020 0.00081 0.00074 -0.00029 -0.00032 0.00000 -0.00003 -0.00141 -0.00130 -0.00135 -0.00156 -0.00145 -0.00150 -0.00163 -0.00151 -0.00156 0.00190 0.00193 0.00181 0.00184 0.00161 0.00164 0.00010 -0.00005 0.00000 0.00004 -0.00015 0.00010 -0.00002 -0.00010 -0.00005 -0.00007 0.00001 0.00001 0.00003 -0.00004 0.00003 0.00002 -0.00006 0.00000 -0.00020 0.00023 -0.00010 -0.00012 -0.00003 0.00005 0.00032 -0.00002 -0.00008 0.00010 0.00001 -0.00009 -0.00008 0.00007 0.00002 0.00008 -0.00013 0.00004 -0.00005 -0.00003 0.00004 0.00014 0.00002 -0.00010 0.00008 0.00009 -0.00006 -0.00004 -0.00021 -0.00017 0.00115 0.00157 0.00132 0.00175 0.00059 0.00056 0.00056 0.00042 0.00039 0.00039 -0.00017 -0.00013 0.00002 0.00006 -0.00002 -0.00022 0.00008 -0.00012 -0.00059 -0.00068 -0.00052 -0.00066 -0.00075 -0.00059 -0.00051 -0.00060 -0.00044 0.00154 0.00174 0.00158 0.00178 0.00141 0.00161 0.00002 0.00002 0.00001 -0.00004 -0.00048 0.00001 0.00012 -0.00015 -0.00014 0.00006 0.00000 0.00001 0.00024 -0.00002 -0.00002 -0.00011 -0.00007 -0.00001 -0.00016 0.00019 0.00002 -0.00017 0.00037 0.00032 0.00049 0.00000 -0.00004 0.00003 0.00002 -0.00024 0.00021 0.00010 -0.00023 0.00013 -0.00028 0.00013 -0.00027 0.00009 0.00020 0.00016 0.00006 -0.00016 0.00010 0.00015 -0.00009 -0.00006 0.00022 0.00018 0.00064 0.00176 0.00172 0.00284 0.00175 0.00176 0.00162 0.00069 0.00070 0.00056 -0.00030 -0.00034 0.00083 0.00080 -0.00031 -0.00053 0.00008 -0.00015 -0.00201 -0.00198 -0.00187 -0.00222 -0.00220 -0.00209 -0.00214 -0.00211 -0.00200 0.00344 0.00367 0.00339 0.00362 0.00303 0.00326 2.39433 2.68156 1.87358 2.37969 2.69651 2.78921 2.60704 1.94664 1.94321 2.61989 1.92777 1.92418 2.91665 2.08531 2.08231 2.89758 2.09401 2.08960 1.86809 2.03061 2.14280 2.10875 1.93628 1.93288 1.93436 2.06757 2.13273 2.08282 1.94875 1.90675 1.87533 1.89392 1.94269 1.89555 1.93531 1.87662 1.93272 1.88328 1.94731 1.88581 2.12467 2.14259 2.01576 2.14077 1.93135 2.21091 -0.02007 3.13908 1.85729 -2.27021 -1.33262 0.82307 1.18149 -0.91350 -2.96682 -1.91279 2.27540 0.22207 0.03807 -3.08509 3.12924 0.00608 0.01757 -3.10514 -3.11252 0.04796 -2.93218 -0.87716 1.17947 -0.82966 1.22536 -3.00119 1.25527 -2.97289 -0.91626 0.62167 -2.53902 -1.42928 1.69321 2.78489 -0.37580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000017 0.009213 0.002672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.856432e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 19 10 5 7 10 15 16 9 17 18 8 11 12 9 13 14 1.267 1.419 0.9914 1.2593 1.4272 1.476 1.3795 1.0302 1.0284 1.3864 1.0201 1.0182 1.5433 1.1035 1.1019 1.5334 1.1081 1.1058 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 7 4 4 15 9 9 17 4 4 4 8 8 11 7 7 7 9 9 13 1 1 6 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 19 7 10 10 15 16 16 17 18 18 8 11 12 11 12 12 9 13 14 13 14 14 6 8 8 3 4 4 107.0429 116.3344 122.7724 120.8318 110.9192 110.7274 110.8027 118.4631 122.1988 119.3351 111.654 109.2627 107.4364 108.5075 111.321 108.5995 110.9011 107.5151 110.7522 107.8989 111.5607 108.0401 121.7311 122.7705 115.4888 122.6484 110.6635 126.6793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 7 7 10 10 5 5 5 10 10 10 5 5 7 7 17 17 18 18 4 4 4 11 11 11 12 12 12 7 7 13 13 14 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 10 10 5 5 5 5 7 7 7 7 7 7 10 10 10 10 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 3 4 15 16 15 16 8 11 12 8 11 12 2 3 2 3 1 8 1 8 9 13 14 9 13 14 9 13 14 1 6 1 6 1 -1.1621 179.8459 106.378 -130.1744 -76.4519 46.9956 67.5946 -52.4404 -170.0793 -109.6343 130.3307 12.6918 2.1985 -176.7433 179.2447 0.3029 1.0243 -177.8808 -178.3385 2.7564 -167.8866 -50.144 67.6859 -47.4087 70.3338 -171.8362 72.0443 -170.2131 -52.3832 35.4221 -145.6855 -82.0863 96.8061 159.3891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.0611 AuxInfo=1/0/N:8,7,9,10,6,5,4,1,2,3/CRV:3.3,4.3,8.1,10.1/rA:19O1OO1NNNCCC3C3HHHHHHHHH/rB:;;;s4;;s4;s7;s1s6s8;s2s3s4;s7;s7;s8;s8;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.311703 0.000000 5.165240 2.267356 0.000000 4.252043 2.288123 2.362735 0.000000 4.879986 2.622254 3.604553 1.424985 0.000000 2.261707 6.507879 5.376174 4.984730 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-0.04093 0.00136 -0.00866 -0.00576 -0.01068 -0.07015 -0.00345 0.03300 -0.04307 0.00200 -0.00528 -0.00469 -0.00864 0.01653 -0.04539 -0.02890 0.00555 -0.00609 -0.00505 -0.03609 -0.08308 0.00810 -0.00964 0.00567 0.10917 -0.00435 -0.05310 0.00306 0.01890 0.02621 0.01844 -0.02802 -0.01619 0.03582 0.08899 -0.09019 -0.00075 0.04983 0.03036 0.00899 0.00778 0.02735 0.16324 0.03022 -0.02296 0.08376 0.08207 -0.14076 0.15389 -0.10799 -0.05466 0.02918 0.19515 0.03209 -0.06516 -0.02185 -0.05675 -0.00128 -0.03384 0.03464 -0.07049 0.01356 0.19408 -0.23622 -0.03781 0.23791 0.08231 0.16518 -0.45226 -0.51829 0.19510 -0.15344 0.39336 0.45902 0.61800 -0.51471 0.13114 0.05531 -0.10581 -0.49355 -0.11374 0.14642 0.02716 0.23594 0.02928 0.01045 0.01287 0.00659 -0.00063 -0.00043 -0.00423 0.00151 0.00163 -0.00402 0.00741 0.00003 -0.00003 0.00043 0.00001 0.00005 0.00061 0.00031 -0.00090 0.00078 0.00012 0.00075 -0.01300 0.00089 -0.00079 0.01556 0.00107 0.00277 -0.00239 -0.03015 -0.06718 0.03389 -0.10252 -0.04706 -0.02680 -0.00180 -0.01030 -0.00138 -0.00607 -0.07063 -0.00690 0.04377 -0.07017 -0.00822 -0.01024 -0.00734 -0.01186 0.02396 -0.08229 -0.04742 0.03951 -0.02639 -0.03674 -0.50035 -1.12151 -0.03071 -0.63479 0.50869 1.44985 0.17884 -0.42690 0.20245 -0.06012 -0.11735 -0.24905 -0.70897 0.36255 0.18124 0.31983 -0.58085 -0.02965 0.49913 0.36544 -0.09235 -0.08516 0.40643 0.16505 0.10763 -0.17585 0.69563 0.26760 -0.26364 0.38154 -0.25828 -0.12957 0.02402 0.47663 0.12702 -0.27828 -0.00462 -0.40885 -0.04051 0.11237 -0.05197 0.10252 -0.17544 -1.38573 1.88067 0.28280 -0.47231 -0.12858 -0.40977 0.74153 0.99738 -0.39754 -0.22624 -0.89062 -0.39373 0.11451 0.07480 0.31263 0.02822 -0.04727 0.63242 0.12457 -0.06548 0.00185 -0.19681 -0.03972 -0.00455 0.02407 -0.04281 0.00589 -0.01127 -0.02589 0.00398 -0.00158 0.00507 -0.00786 0.00033 -0.00004 -0.00001 -0.00007 0.00009 0.00000 0.00031 -0.00003 -0.00006 -0.00009 0.07596 -0.00130 -0.09444 -0.04801 0.00032 0.01413 0.05039 -0.11819 0.13551 -0.11072 -0.07343 -0.00194 0.01927 0.03262 0.02819 0.07001 0.03166 -0.06917 -0.00929 -0.10136 -0.06179 -0.04116 -0.01605 0.00339 0.00669 -0.00114 0.00717 0.01313 -0.01771 -0.02032 -0.02656 0.18777 0.04543 -0.03075 -0.06409 0.00702 -0.01247 0.00446 -0.04701 -0.00728 0.01947 -0.01042 -0.04295 0.05051 0.01886 0.03702 0.05951 -0.01044 0.06800 -0.00657 0.09217 -0.02357 -0.02769 0.01178 0.00833 0.04657 -0.01580 0.02522 -0.00563 -0.09845 -0.00385 0.02962 -0.01402 0.06742 -0.00738 -0.05956 0.12581 -0.25266 -0.10741 0.10848 -0.25452 -0.10059 0.06852 0.37266 -0.33701 0.07708 0.10834 -0.17173 0.35533 0.44556 0.39860 0.42817 -0.03012 -0.04160 0.18192 -0.12794 0.53381 -0.21488 0.10207 0.48117 -0.25633 0.18157 -0.06145 0.28114 0.18551 -0.40355 -0.11285 0.40777 -0.01045 0.00971 0.00410 0.00219 0.00127 0.00110 0.00652 -0.02544 0.00990 0.00540 0.00033 -0.00008 -0.00002 0.00091 0.00080 0.00019 -0.00050 0.00020 0.00062 0.00027 0.00675 0.00040 0.00217 -0.01415 -0.00102 0.01117 0.01649 -0.04477 0.06278 -0.06365 -0.04868 -0.00200 0.00909 0.03016 0.01232 0.02805 0.01828 -0.05529 -0.00287 -0.06526 -0.04376 -0.03221 -0.01670 -0.00147 0.00084 0.00558 -0.01951 0.00789 -0.01763 -0.08666 -0.12145 1.18773 0.41997 -0.29346 -0.58963 -0.04705 -0.37388 0.08520 -0.52944 -0.09028 0.00557 0.02171 -0.27436 0.16588 0.13451 0.28571 0.14411 -0.02725 0.53570 0.02335 0.44035 -0.19820 -0.45528 0.39420 0.31418 0.16184 0.11967 0.17570 -0.16051 -0.26381 -0.08058 -0.00290 0.38074 -0.21630 0.03404 0.02736 0.22712 0.01200 0.22110 -0.06447 -0.07850 -0.12870 -0.48869 -0.75557 0.91627 -0.43211 -0.37386 0.32122 -0.83222 -0.68021 -0.85599 -0.54605 -0.31769 -0.32094 -0.56498 0.54414 -0.25087 -0.16490 0.05262 0.58731 -0.21668 0.39871 -0.02515 -0.06579 0.10710 0.46654 0.12270 -0.30727 0.01364 -0.02693 -0.02589 0.00606 -0.05502 -0.00487 -0.02900 -0.00065 0.00044 0.00132 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13243 0.85927 0.97082 0.83360 1.28393 1.03855 1.09327 0.40681 0.36400 0.24218 1.13227 0.85952 0.94478 0.87638 1.05773 1.18385 1.23095 0.29363 0.41747 0.47293 1.13243 0.85926 0.97065 0.82816 1.22815 1.06548 1.12596 0.42081 0.21029 0.39610 1.15931 0.83101 0.83353 0.69906 0.99076 0.86628 1.17127 0.16980 0.03807 0.38131 1.15949 0.83088 0.85753 0.79567 1.15460 0.89633 0.96709 0.43142 0.24432 0.18355 1.15913 0.83128 0.82698 0.72076 0.98333 1.16989 0.99480 0.21239 0.52494 0.20505 1.17437 0.81423 0.73509 0.63842 0.73779 0.97919 0.89716 0.03122 0.22805 0.10244 1.17421 0.81421 0.72700 0.63288 0.86701 0.93476 0.89923 0.09916 0.22440 0.16175 1.17456 0.81414 0.79532 0.21731 0.90787 0.73653 0.84271 0.10980 0.14094 0.02268 1.17446 0.81431 0.80260 0.12833 0.81239 0.88763 0.80007 0.11619 0.10634 0.15880 0.50205 0.23290 0.50539 0.24500 0.50512 0.24156 0.50633 0.23509 0.50084 0.19563 0.49970 0.20252 0.49401 0.17560 0.50255 0.19024 0.46839 0.14005 1.7086 0.3787 -4.2534 4.5993 -47.7355 -63.8525 -55.4662 6.3186 8.4020 2.0684 7.9492 -8.1678 0.2185 6.3186 8.4020 2.0684 23.8551 0.7826 -2.3820 7.1310 -22.8097 -44.9623 3.0660 -6.8224 1.5254 3.2324 -1426.3051 -384.6937 -209.1314 15.2092 81.4169 38.2527 -24.6800 16.8282 -19.5367 -323.7794 -308.0315 -84.6655 29.0516 -8.6469 14.4671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0611 AuxInfo=1/0/N:8,7,9,10,6,5,4,1,2,3/CRV:3.3,4.3,8.1,10.1/rA:19O1OO1NNNCCC3C3HHHHHHHHH/rB:;;;s4;;s4;s7;s1s6s8;s2s3s4;s7;s7;s8;s8;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.561246 0.000000 5.612121 2.351062 0.000000 4.272843 2.301792 2.358885 0.000000 4.718530 2.656317 3.648958 1.427183 0.000000 2.318393 6.962166 5.832419 4.929962 5.501376 0.000000 2.895156 3.699554 2.899675 1.475982 2.466638 3.716259 0.000000 2.461669 4.582431 3.869970 2.498275 3.077278 2.470406 1.543301 0.000000 1.267013 6.027500 5.044833 3.836638 4.375979 1.386357 2.534083 1.533390 0.000000 5.373874 1.419012 1.259297 1.379525 2.464024 5.779918 2.483697 3.489806 4.842258 0.000000 2.518101 4.335677 3.746898 2.114451 2.685734 4.013631 1.103506 2.163491 2.659847 3.251644 0.000000 3.242700 3.918783 2.435557 2.089843 3.367556 3.903883 1.101917 2.198327 2.898993 2.528795 1.790983 0.000000 2.913769 4.626088 4.469890 2.646493 2.669550 3.015710 2.153868 1.108142 2.150287 3.805404 2.535231 3.081431 0.000000 3.337230 4.523459 3.636287 2.832504 3.569092 2.581762 2.194051 1.105773 2.195502 3.452474 3.086977 2.506577 1.791551 0.000000 5.236970 2.821958 4.055125 2.036684 1.030194 6.321276 3.065138 3.932304 5.101344 2.865141 3.004858 3.875381 3.562285 4.514855 0.000000 5.467212 2.477180 3.892579 2.033055 1.028380 5.916659 3.209197 3.535067 4.948322 2.681340 3.619299 4.049771 3.003729 3.780478 1.694515 0.000000 2.545399 7.925923 6.721174 5.836976 6.386482 1.020131 4.541335 3.407967 2.076225 6.712823 4.680409 4.668881 3.904258 3.595543 7.153413 6.853812 0.000000 3.239670 6.851778 5.737922 5.032861 5.630631 1.018225 4.008507 2.641526 2.112619 5.733492 4.532837 4.161661 3.146567 2.328860 6.541137 5.884818 1.759326 0.000000 7.313209 0.991446 2.391692 3.136219 3.643190 7.599920 4.422976 5.315084 6.740862 1.954798 5.117398 4.440968 5.465690 5.121677 3.775309 3.425582 8.565472 7.425596 0.000000 2.8589730 0.5723611 0.5295029 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2877 LenP2D= 10212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.11D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -546.796537980589 -546.657821142997 0.138716837592 -546.993683772230 -0.335862629232 -547.042254026147 -0.048570253917 -547.082042255400 -0.039788229254 -547.088009604286 -0.005967348886 -547.088295618249 -0.000286013963 -547.088319380589 -0.000023762340 -547.088323767902 -0.000004387313 -547.088374306996 -0.000050539094 -547.088374342427 -0.000000035431 -547.088374424889 -0.000000082462 -547.088374450674 -0.000000025785 -547.088374460958 -0.000000010285 -547.088374461666 -0.000000000707 -547.088374461679 -0.000000000013 -547.088374461666 0.000000000013 -547.088374462 17 5.451029633168e+02 -2.376247813284e+03 7.374171612244e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25680404. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.72198257e-01 1.49010224e-01 -1.67340098e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.019573678 0.016648977 0.065057537 0.023902922 0.012422625 -0.012890778 -0.027030993 -0.066552080 0.007239316 -0.017218580 -0.015629667 -0.014726536 0.014358773 0.011447943 0.003133988 0.005118675 0.000245056 0.002333736 0.003595707 -0.003670672 0.018639451 0.011376531 0.000026932 -0.006890919 0.001777791 -0.015655248 -0.058835020 0.012526735 0.060149492 0.012649319 0.006308363 -0.008939125 -0.006363922 -0.000931601 0.005888739 -0.005816889 -0.000916432 0.000187577 0.002496820 -0.001840272 0.000889683 0.001947173 -0.001752386 0.004473578 0.003062771 -0.002927534 -0.002152327 -0.005703531 -0.008644220 0.001411678 0.006162726 0.008760584 -0.003289936 -0.013697908 -0.006890383 0.002096775 0.002202668 0.066552080 0.019239133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -547.103247538894 -547.103288416499 -0.000040877605 -547.103288226530 0.000000189969 -547.103288598715 -0.000000372185 -547.103288669467 -0.000000070752 -547.103288684667 -0.000000015200 -547.103288684788 -0.000000000121 -547.103288684812 -0.000000000024 -547.103288684823 -0.000000000011 -547.103288684831 -0.000000000008 -547.103288685 10 5.447035761101e+02 -2.357532660197e+03 7.283448034175e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25678157. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 O O O O O O O O O O O O O O O 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 -18.808945 -18.750316 -18.733099 -14.067191 -14.030046 -14.025687 -10.050145 -10.008088 -9.934948 -9.911768 -1.017852 -0.945793 -0.931450 -0.917976 -0.829362 -0.761471 -0.704529 -0.626586 -0.551840 -0.529366 -0.512865 -0.494579 -0.474358 -0.446078 -0.423420 -0.406084 -0.394972 -0.383838 -0.363019 -0.351596 -0.345534 -0.332607 -0.308337 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13252 0.85920 0.97373 0.85373 1.28818 1.04915 1.04000 0.44265 0.36707 0.26052 1.13235 0.85944 0.95018 0.88746 1.00367 1.17171 1.27332 0.25537 0.41230 0.52175 1.13253 0.85920 0.97318 0.85116 1.26015 1.02571 1.09557 0.44880 0.23233 0.40858 1.15917 0.83122 0.82282 0.66083 0.98134 0.88368 1.20311 0.12350 0.05562 0.41773 1.15941 0.83103 0.84883 0.78094 1.20079 0.86249 0.96900 0.46768 0.20339 0.19196 1.15916 0.83128 0.82795 0.72352 0.98477 1.13314 1.01754 0.21998 0.46468 0.25471 1.17432 0.81425 0.73575 0.63240 0.74903 0.98228 0.90338 0.01963 0.20430 0.12470 1.17425 0.81422 0.72881 0.63071 0.85458 0.94112 0.89148 0.07728 0.22363 0.15911 1.17462 0.81417 0.79485 0.23937 0.89235 0.73884 0.82299 0.10945 0.13102 0.03743 1.17453 0.81442 0.80272 0.12857 0.80799 0.86948 0.79119 0.11808 0.10060 0.17028 0.50838 0.22536 0.50847 0.23660 0.50342 0.23136 0.51225 0.26791 0.49724 0.19714 0.49688 0.19429 0.48767 0.17691 0.49293 0.19215 0.47335 0.13681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N C C C C H H H H H H H H H -0.266754 -0.467549 -0.287186 -0.138998 -0.515515 -0.616724 -0.340025 -0.495196 0.244902 0.222151 0.266261 0.254935 0.265220 0.219843 0.305621 0.308827 0.335424 0.314921 0.389841 0.00000 4.13823073e-01 1.48141496e-01 -1.51798526e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0518 0.3765 -3.8583 4.0168 -47.0829 -64.3926 -56.4350 10.6891 9.6803 1.7179 8.8873 -8.4224 -0.4648 10.6891 9.6803 1.7179 8.5218 3.1407 -0.1898 3.7027 -30.8225 -40.9677 1.4597 -7.0878 -0.7973 4.2151 -1516.6930 -385.5522 -178.1475 70.5712 80.5472 105.2308 1.6258 0.8639 1.0149 -381.6160 -351.4407 -82.0615 19.0949 -7.0456 42.7534 0 -547.1032887 3.691E-9 3.257E-5 6.6074552,-6.2618703,-0.3455849,7.9470962,7.1970815,1.2772351 C01 [X(C4H9N3O3)] 0.4138231 0.1481415 -1.5179853 @ -0.000004301 0.000021187 0.000047052 -0.000011342 0.000031826 -0.000010083 -0.000016054 -0.000003092 -0.000004909 -0.000011925 0.000144726 -0.000048887 0.000089727 -0.000061832 0.000042446 -0.000011898 -0.000002327 0.000000968 -0.000030486 -0.000055533 0.000025171 -0.000001520 0.000025661 -0.000034514 0.000013636 -0.000027914 -0.000034767 0.000055205 -0.000037340 0.000011609 0.000022640 0.000006772 -0.000002557 -0.000006384 0.000001936 -0.000004193 -0.000012151 -0.000005030 0.000013126 0.000004111 -0.000006158 0.000006693 -0.000029310 -0.000021664 -0.000022782 -0.000048678 -0.000002895 0.000005256 -0.000000694 -0.000001639 0.000013394 0.000007956 0.000001209 -0.000000127 -0.000008532 -0.000007893 -0.000002897 138.0611 AuxInfo=1/0/N:8,7,9,10,6,5,4,1,2,3/CRV:3.3,4.3,8.1,10.1/rA:19O1OO1NNNCCC3C3HHHHHHHHH/rB:;;;s4;;s4;s7;s1s6s8;s2s3s4;s7;s7;s8;s8;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000195742 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H9N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.0611 0 1 AuxInfo=1/0/N:8,7,9,10,6,5,4,1,2,3/CRV:3.3,4.3,8.1,10.1/rA:19O1OO1NNNCCC3C3HHHHHHHHH/rB:;;;s4;;s4;s7;s1s6s8;s2s3s4;s7;s7;s8;s8;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12783.inp" -scrdir="/scratch/" chk=000195742-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 000195742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 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 (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| 0.000190 0.000051 0.037023 0.011977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.521919e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 537.3809697365 118 276 118 39 39 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0611 AuxInfo=1/0/N:8,7,9,10,6,5,4,1,2,3/CRV:3.3,4.3,8.1,10.1/rA:19O1OO1NNNCCC3C3HHHHHHHHH/rB:;;;s4;;s4;s7;s1s6s8;s2s3s4;s7;s7;s8;s8;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.561246 0.000000 5.612121 2.351062 0.000000 4.272842 2.301793 2.358886 0.000000 4.718531 2.656316 3.648958 1.427183 0.000000 2.318393 6.962166 5.832420 4.929962 5.501376 0.000000 2.895155 3.699554 2.899676 1.475982 2.466638 3.716259 0.000000 2.461669 4.582431 3.869970 2.498275 3.077278 2.470407 1.543300 0.000000 1.267013 6.027500 5.044833 3.836638 4.375980 1.386357 2.534082 1.533391 0.000000 5.373874 1.419012 1.259298 1.379525 2.464024 5.779918 2.483697 3.489806 4.842258 0.000000 2.518101 4.335676 3.746898 2.114450 2.685734 4.013631 1.103506 2.163492 2.659848 3.251644 0.000000 3.242700 3.918783 2.435557 2.089843 3.367556 3.903883 1.101917 2.198327 2.898993 2.528795 1.790983 0.000000 2.913769 4.626088 4.469890 2.646493 2.669550 3.015710 2.153868 1.108142 2.150287 3.805404 2.535232 3.081431 0.000000 3.337230 4.523459 3.636287 2.832504 3.569092 2.581762 2.194051 1.105773 2.195502 3.452474 3.086978 2.506577 1.791551 0.000000 5.236971 2.821957 4.055126 2.036684 1.030194 6.321277 3.065139 3.932304 5.101345 2.865141 3.004859 3.875382 3.562286 4.514856 0.000000 5.467211 2.477180 3.892580 2.033055 1.028379 5.916660 3.209197 3.535067 4.948323 2.681340 3.619299 4.049771 3.003729 3.780478 1.694515 0.000000 2.545399 7.925923 6.721174 5.836976 6.386482 1.020131 4.541334 3.407967 2.076225 6.712822 4.680409 4.668881 3.904258 3.595543 7.153413 6.853812 0.000000 3.239670 6.851779 5.737923 5.032861 5.630631 1.018225 4.008507 2.641526 2.112619 5.733493 4.532838 4.161662 3.146567 2.328860 6.541138 5.884818 1.759326 0.000000 7.313209 0.991447 2.391692 3.136220 3.643189 7.599921 4.422977 5.315084 6.740863 1.954799 5.117398 4.440969 5.465691 5.121678 3.775310 3.425582 8.565472 7.425596 0.000000 C4H9N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0611 AuxInfo=1/0/N:8,7,9,10,6,5,4,1,2,3/CRV:3.3,4.3,8.1,10.1/rA:19O1OO1NNNCCC3C3HHHHHHHHH/rB:;;;s4;;s4;s7;s1s6s8;s2s3s4;s7;s7;s8;s8;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.8589727 0.5723610 0.5295029 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= 3081 NPrTT= 15813 LenC2= 2877 LenP2D= 10212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.11D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -546.803665625363 -546.563087882209 0.240577743154 -546.989057749438 -0.425969867229 -547.073370579738 -0.084312830300 -547.096289216410 -0.022918636672 -547.103079259006 -0.006790042595 -547.103326580249 -0.000247321243 -547.103342832193 -0.000016251944 -547.103344329654 -0.000001497461 -547.103273715319 0.000070614335 -547.103272992608 0.000000722711 -547.103273918265 -0.000000925657 -547.103273917285 0.000000000980 -547.103273924213 -0.000000006928 -547.103273924608 -0.000000000395 -547.103273924621 -0.000000000013 -547.103273924623 -0.000000000002 -547.103273925 17 5.447036540373e+02 -2.357532774697e+03 7.283448769989e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25678353. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25670653. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.13D-15 1.67D-09 XBig12= 1.05D+02 4.63D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.13D-15 1.67D-09 XBig12= 7.17D+01 2.11D+00. 57 vectors produced by pass 2 Test12= 5.13D-15 1.67D-09 XBig12= 2.45D-01 7.09D-02. 57 vectors produced by pass 3 Test12= 5.13D-15 1.67D-09 XBig12= 1.42D-04 1.17D-03. 35 vectors produced by pass 4 Test12= 5.13D-15 1.67D-09 XBig12= 1.38D-08 1.65D-05. 4 vectors produced by pass 5 Test12= 5.13D-15 1.67D-09 XBig12= 1.61D-12 2.20D-07. 1 vectors produced by pass 6 Test12= 5.13D-15 1.67D-09 XBig12= 2.84D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.98D-15 Solved reduced A of dimension 268 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.458 0.702 71.992 -2.252 3.207 60.451 126.079 -0.872 141.802 -8.305 10.261 112.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT452.800S Wed Nov 1 09:51:00 2017 -18.80894 -18.75031 -18.73310 -14.06719 -14.03004 -14.02569 -10.05014 -10.00809 -9.93494 -9.91177 -1.01785 -0.94579 -0.93145 -0.91797 -0.82936 -0.76147 -0.70453 -0.62658 -0.55184 -0.52936 -0.51286 -0.49458 -0.47436 -0.44608 -0.42342 -0.40608 -0.39497 -0.38384 -0.36302 -0.35160 -0.34553 -0.33261 -0.30834 -0.27242 -0.25229 -0.23210 -0.22648 -0.20928 -0.20046 -0.02473 -0.01192 0.02959 0.04847 0.05067 0.08820 0.09700 0.11836 0.12154 0.12690 0.13641 0.15147 0.15961 0.16561 0.19439 0.20757 0.21086 0.23925 0.25603 0.28157 0.29420 0.31312 0.32154 0.35022 0.36567 0.37135 0.37722 0.39234 0.40923 0.42441 0.45777 0.48431 0.48834 0.49958 0.51057 0.53995 0.55530 0.57222 0.60773 0.62241 0.64174 0.64615 0.70985 0.73139 0.74709 0.76940 0.79798 0.81102 0.81715 0.85146 0.88100 0.89116 0.90303 0.90845 0.93772 0.94811 0.97667 1.01180 1.05549 1.10236 1.14367 1.19379 1.26644 1.32331 1.40679 1.44334 1.58372 1.66848 1.67493 22.33117 22.40855 22.55112 22.64041 31.41091 31.43800 31.45069 41.45166 41.53264 41.55167 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N C C C C H H H H H H H H H -0.266750 -0.467571 -0.287203 -0.139024 -0.515521 -0.616722 -0.339940 -0.495235 0.244875 0.222251 0.266240 0.254910 0.265222 0.219845 0.305612 0.308815 0.335423 0.314933 0.389839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N N N C C C C -0.266750 -0.077732 -0.287203 -0.139024 0.098906 0.033635 0.181210 -0.010168 0.244875 0.222251 0.00000 3.71582168e-01 1.88923609e-02 -1.53592785e+00 9.34582711e+01 7.01967015e-01 7.19917969e+01 -2.25176995e+00 3.20747536e+00 6.04506079e+01 -12.1608 -3.6444 -0.0001 0.0006 0.0007 6.6210 22.8902 45.9284 65.1584 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8421 45.8651 65.1364 87.6431 152.0114 181.9482 228.5499 272.6068 314.7448 377.4016 432.7029 498.0243 517.5714 530.2667 546.7860 550.4869 605.9661 666.2779 686.7592 729.6238 782.6050 816.7642 876.2231 975.9089 1026.9432 1062.6122 1075.4308 1140.4943 1219.5994 1248.8926 1259.6160 1280.2364 1294.8208 1345.0921 1374.8852 1399.2062 1445.5203 1463.3568 1595.3797 1642.1302 1661.6400 1674.7496 2986.7058 3034.5628 3050.4201 3108.4095 3397.2865 3516.4799 3522.0010 3578.9581 3673.9360 5.3388 5.4578 3.2216 4.0952 4.8746 3.1257 1.2778 3.9397 3.9578 3.3029 2.6852 1.4447 2.1168 1.1104 2.7914 3.2039 2.5469 2.0317 8.3336 2.8849 1.4567 1.9485 3.0268 3.9174 2.0011 2.8790 2.1156 1.4159 1.3675 2.2099 1.4341 1.7128 1.3578 1.9125 1.8499 3.1363 1.1043 1.0865 1.4750 3.3346 1.8405 1.9432 1.0589 1.0612 1.1004 1.1047 1.0438 1.0447 1.0985 1.0648 1.1043 0.0016 0.0068 0.0081 0.0185 0.0664 0.0610 0.0393 0.1725 0.2310 0.2772 0.2962 0.2111 0.3341 0.1840 0.4917 0.5720 0.5510 0.5314 2.3158 0.9049 0.5256 0.7659 1.3692 2.1982 1.2434 1.9153 1.4416 1.0851 1.1984 2.0308 1.3406 1.6540 1.3413 2.0387 2.0603 3.6177 1.3595 1.3708 2.2119 5.2979 2.9941 3.2112 5.5651 5.7574 6.0331 6.2886 7.0979 7.6116 8.0284 8.0360 8.7821 9.1050 6.4915 0.7152 2.1592 4.0289 6.1914 43.0740 7.8126 8.4039 15.6360 11.7104 59.3952 109.3745 139.4288 51.5283 91.9517 35.5767 44.3200 24.1276 63.8752 15.1435 83.2481 22.8373 79.1709 46.0935 52.2889 38.8911 166.7529 4.7618 34.2390 13.7910 6.6007 6.2069 128.3596 121.7323 87.0526 6.6433 34.4528 63.2896 300.9200 198.0110 201.3097 15.0531 8.1354 16.4345 4.6266 0.5471 30.2770 6.5775 54.0227 22.4458 8 8 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.06 -0.15 0.14 0.04 0.08 0.05 0.17 0.04 0.18 -0.02 -0.08 -0.09 -0.11 -0.09 -0.16 -0.13 0.28 -0.10 0.00 -0.13 -0.07 -0.04 -0.02 -0.03 -0.03 0.02 0.02 0.07 0.01 0.06 0.01 -0.21 0.02 0.03 -0.17 -0.16 -0.01 0.00 0.02 -0.11 0.01 -0.08 -0.17 -0.01 -0.18 -0.07 -0.11 -0.15 -0.13 0.33 -0.08 -0.21 0.42 -0.21 0.10 0.14 0.15 0.01 0.30 -0.12 0.04 0.14 0.10 0.17 -0.04 -0.09 -0.03 -0.11 -0.02 -0.12 -0.06 0.09 -0.07 -0.06 0.15 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