Gaussian 09 GINC-KIMIK2032 CBGUSER 000265992 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.12529999999992 0 1 AuxInfo=1/0/N:16,13,14,10,11,8,15,9,7,12,5,6,4,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:29OO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;;s7;s7;s2s4s5;s9s10;s9s11;s1s8;s9;s8;s8;s5;s10;s11;s15;s15;s13;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5163.inp" -scrdir="/scratch/" chk=000265992.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 000265992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 11 11 13 14 15 15 16 16 16 15 29 12 6 6 8 12 7 12 19 10 11 15 17 18 13 14 16 13 20 14 21 24 25 22 23 26 27 28 1.4259 0.9946 1.2184 1.1907 1.3548 1.4985 1.4688 1.4408 1.3921 1.0273 1.4097 1.4028 1.5376 1.1168 1.1141 1.4054 1.4032 1.4931 1.3932 1.0883 1.3954 1.0952 1.0897 1.0903 1.1081 1.1052 1.0986 1.0983 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 15 6 6 8 7 7 12 3 5 5 10 4 4 4 15 15 17 13 13 14 7 7 13 7 7 14 2 2 4 9 9 10 9 9 11 1 1 1 8 8 22 9 9 9 26 26 27 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 29 8 12 12 12 19 19 4 10 11 11 15 17 18 17 18 18 14 16 16 13 20 20 14 21 21 4 5 5 10 24 24 11 25 25 8 22 23 22 23 23 26 27 28 27 28 28 110.2781 123.2511 120.2939 116.4199 124.4073 115.7977 119.7306 118.636 116.5744 122.9529 120.4704 112.146 109.2091 108.299 109.31 110.802 106.9249 119.1682 120.3553 120.4721 119.4205 120.973 119.6065 119.3143 120.9074 119.7783 118.3597 125.5196 116.1124 120.7062 119.88 119.4137 120.9202 119.9505 119.1293 110.7656 102.9251 109.408 111.3834 112.6214 109.2912 112.3225 112.4319 110.7278 106.8128 107.0751 107.1566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 8 12 6 6 6 12 12 12 6 6 8 8 12 12 19 19 7 7 19 19 5 5 11 11 5 5 10 10 4 4 4 17 17 17 18 18 18 14 14 16 16 13 13 16 16 13 13 13 14 14 14 7 7 20 20 7 7 21 21 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 6 6 8 8 8 8 8 8 12 12 12 12 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 13 13 13 13 14 14 14 14 8 22 23 3 3 15 17 18 15 17 18 2 5 2 5 10 11 10 11 2 4 2 4 13 20 13 20 14 21 14 21 1 22 23 1 22 23 1 22 23 10 24 10 24 11 25 11 25 26 27 28 26 27 28 9 24 9 24 9 25 9 25 55.5581 174.7078 -69.1736 -0.4807 -178.2482 -99.7129 138.9636 22.8647 78.1347 -43.1888 -159.2877 168.4078 -12.5835 -9.5075 169.5011 -174.6923 5.8572 2.3724 -177.078 -2.28 178.7918 -179.2367 1.8352 -179.3701 0.6592 0.0949 -179.8758 179.3978 -0.6533 -0.0319 179.9169 -101.3374 144.7481 21.5506 19.9281 -93.9864 142.8161 137.5152 23.6007 -99.5968 -0.0732 179.8407 -179.3096 0.6043 0.1378 -179.8377 179.3733 -0.6022 -150.3324 -29.8168 90.014 30.4412 150.9569 -89.2124 -0.0416 -179.9559 179.9296 0.0153 -0.0855 179.8902 179.965 -0.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6571 LenP2D= 21660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.29D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00456 0.00837 0.00859 0.00913 0.01139 0.01452 0.01545 0.01754 0.01771 0.01895 0.02005 0.02055 0.02068 0.02088 0.02098 0.02110 0.02120 0.02827 0.04329 0.04807 0.05222 0.05753 0.06069 0.07159 0.07264 0.09635 0.11578 0.12991 0.14300 0.15386 0.15980 0.15998 0.16000 0.16000 0.16001 0.16010 0.16057 0.18405 0.21821 0.21997 0.22411 0.22959 0.23111 0.23817 0.24361 0.24808 0.24995 0.25343 0.27951 0.31020 0.31709 0.31974 0.32575 0.32744 0.33105 0.33317 0.33630 0.33849 0.33916 0.34183 0.34747 0.34854 0.35015 0.35443 0.37114 0.41057 0.41449 0.41556 0.43038 0.44461 0.44934 0.45430 0.45737 0.47048 0.47777 0.50801 0.53949 0.71739 0.75097 0.95554 RFO step: Lambda=-1.35667271D-06. 1 2 3 0.00207198 0.00000357 0.00000000 0.00000232 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.74285 1.89104 2.39632 2.40623 2.66675 2.80219 2.74364 2.69544 2.58867 1.94454 2.68255 2.68038 2.93697 2.08774 2.08810 2.68211 2.68003 2.86871 2.66065 2.07387 2.66543 2.06226 2.07187 2.07239 2.08560 2.10211 2.08654 2.08675 2.09311 1.87633 2.14363 2.01754 2.12202 2.23478 2.05182 1.99612 2.01941 2.03907 2.15714 2.08696 2.00414 1.90140 1.82370 1.89598 1.92979 1.90640 2.05313 2.11375 2.11616 2.09761 2.09445 2.09112 2.08099 2.09242 2.10977 2.08333 2.21422 1.98564 2.11601 2.08680 2.08038 2.13166 2.08085 2.07067 1.97807 1.83955 1.96111 1.88533 1.90805 1.88704 1.94649 1.94737 1.93855 1.88508 1.87098 1.87176 0.85614 2.91429 -1.31772 0.00915 -3.13344 -2.00991 2.14274 0.10704 1.13274 -0.99780 -3.03349 3.04442 -0.09719 -0.09816 3.04342 -3.12537 0.02236 -0.01851 3.12922 -0.01358 3.12803 -3.12137 0.02023 -3.13756 -0.00015 -0.00185 3.13556 3.13739 0.00046 0.00210 -3.13483 -1.56587 2.68596 0.63645 0.56760 -1.46375 2.76992 2.65938 0.62802 -1.42149 0.00634 -3.13474 -3.11688 0.02522 -0.00613 3.13428 3.11707 -0.02570 -2.63164 -0.52179 1.56567 0.52898 2.63884 -1.55690 -0.00249 3.13860 -3.13991 0.00118 0.00198 -3.13843 3.13887 -0.00155 0.00018 0.00001 0.00018 -0.00015 0.00029 -0.00014 -0.00017 0.00000 -0.00002 0.00004 -0.00005 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00008 0.00001 -0.00004 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00004 -0.00003 -0.00004 0.00004 0.00017 0.00018 -0.00035 -0.00002 0.00003 -0.00001 -0.00037 0.00006 -0.00004 -0.00002 -0.00038 0.00012 0.00015 0.00004 0.00013 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00016 0.00011 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00010 0.00004 0.00010 0.00008 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00007 0.00006 -0.00003 -0.00008 0.00005 -0.00004 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00007 0.00002 0.00002 -0.00001 -0.00006 0.00008 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00007 0.00000 -0.00005 -0.00005 0.00001 -0.00004 -0.00005 -0.00005 -0.00001 0.00003 -0.00001 -0.00007 -0.00001 0.00002 0.00003 0.00005 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00043 0.00002 -0.00011 0.00009 -0.00013 0.00007 0.00007 -0.00051 0.00004 -0.00007 0.00004 0.00006 -0.00008 0.00004 0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00014 -0.00001 -0.00011 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00002 -0.00002 0.00008 -0.00003 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00054 -0.00048 -0.00044 -0.00035 0.00021 -0.00041 -0.00040 -0.00033 -0.00100 -0.00099 -0.00093 0.00002 -0.00011 0.00057 0.00045 -0.00028 -0.00032 0.00002 -0.00002 -0.00009 0.00005 -0.00038 -0.00025 -0.00003 -0.00004 0.00001 0.00000 0.00005 0.00005 0.00000 0.00001 0.00096 0.00096 0.00087 0.00090 0.00091 0.00081 0.00086 0.00087 0.00077 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00043 0.00015 0.00035 -0.00011 0.00120 -0.00013 -0.00042 -0.00014 -0.00007 0.00009 -0.00010 -0.00004 0.00026 0.00011 -0.00011 -0.00004 -0.00022 -0.00007 -0.00019 -0.00005 -0.00011 0.00000 -0.00005 -0.00002 -0.00007 0.00005 -0.00008 -0.00006 -0.00009 0.00078 0.00018 0.00017 -0.00035 0.00003 0.00016 -0.00022 -0.00057 0.00026 -0.00021 -0.00005 -0.00067 0.00013 0.00014 0.00011 0.00006 0.00028 -0.00002 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00003 0.00003 -0.00005 -0.00032 0.00013 0.00019 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00036 0.00021 -0.00017 0.00042 0.00021 -0.00029 -0.00011 -0.00010 -0.00006 0.00015 0.00008 0.00005 -0.00301 -0.00256 -0.00287 0.00052 -0.00079 0.00224 0.00247 0.00202 0.00362 0.00385 0.00340 -0.00170 -0.00141 -0.00299 -0.00270 -0.00070 -0.00081 -0.00190 -0.00201 0.00025 -0.00007 0.00140 0.00109 -0.00015 -0.00014 -0.00004 -0.00003 0.00010 0.00001 -0.00001 -0.00010 0.00132 0.00100 0.00099 0.00110 0.00078 0.00077 0.00154 0.00122 0.00121 -0.00008 0.00003 -0.00003 0.00008 0.00003 0.00009 -0.00003 0.00003 -0.00065 -0.00060 -0.00064 -0.00059 -0.00054 -0.00058 0.00009 -0.00002 0.00008 -0.00003 0.00002 -0.00004 0.00011 0.00005 0.00026 0.00008 0.00035 -0.00016 0.00115 -0.00011 -0.00046 -0.00020 -0.00013 0.00008 -0.00007 -0.00006 0.00019 0.00010 -0.00010 -0.00001 -0.00018 -0.00006 -0.00016 -0.00003 -0.00009 0.00002 -0.00003 -0.00001 -0.00006 0.00005 -0.00006 -0.00004 -0.00007 0.00035 0.00020 0.00006 -0.00026 -0.00010 0.00023 -0.00015 -0.00109 0.00029 -0.00028 -0.00001 -0.00061 0.00005 0.00018 0.00012 0.00007 0.00023 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00019 0.00011 0.00007 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00042 0.00019 -0.00019 0.00050 0.00018 -0.00023 -0.00011 -0.00010 -0.00005 0.00015 0.00008 0.00005 -0.00355 -0.00305 -0.00331 0.00017 -0.00058 0.00184 0.00207 0.00169 0.00262 0.00286 0.00248 -0.00169 -0.00152 -0.00242 -0.00225 -0.00098 -0.00113 -0.00188 -0.00203 0.00016 -0.00002 0.00102 0.00084 -0.00018 -0.00018 -0.00004 -0.00003 0.00015 0.00006 -0.00001 -0.00010 0.00227 0.00196 0.00185 0.00200 0.00169 0.00158 0.00240 0.00209 0.00198 -0.00005 0.00003 0.00000 0.00008 0.00001 0.00009 -0.00004 0.00004 -0.00063 -0.00059 -0.00062 -0.00058 -0.00054 -0.00057 0.00006 -0.00002 0.00006 -0.00002 0.00002 -0.00006 0.00011 0.00003 2.74311 1.89112 2.39666 2.40607 2.66790 2.80207 2.74318 2.69525 2.58854 1.94462 2.68247 2.68032 2.93716 2.08784 2.08800 2.68210 2.67986 2.86865 2.66049 2.07384 2.66534 2.06227 2.07184 2.07238 2.08554 2.10216 2.08648 2.08671 2.09303 1.87668 2.14382 2.01760 2.12176 2.23468 2.05205 1.99597 2.01832 2.03936 2.15687 2.08694 2.00354 1.90145 1.82388 1.89609 1.92986 1.90663 2.05311 2.11377 2.11616 2.09760 2.09442 2.09116 2.08100 2.09244 2.10974 2.08314 2.21433 1.98571 2.11604 2.08680 2.08035 2.13167 2.08087 2.07064 1.97765 1.83974 1.96092 1.88583 1.90823 1.88681 1.94638 1.94726 1.93850 1.88523 1.87106 1.87181 0.85258 2.91124 -1.32103 0.00932 -3.13402 -2.00808 2.14481 0.10873 1.13536 -0.99494 -3.03101 3.04273 -0.09871 -0.10058 3.04117 -3.12635 0.02123 -0.02038 3.12719 -0.01342 3.12800 -3.12035 0.02108 -3.13774 -0.00033 -0.00188 3.13553 3.13754 0.00052 0.00209 -3.13493 -1.56360 2.68792 0.63830 0.56960 -1.46207 2.77150 2.66178 0.63011 -1.41951 0.00630 -3.13471 -3.11688 0.02530 -0.00612 3.13437 3.11703 -0.02566 -2.63227 -0.52237 1.56504 0.52840 2.63830 -1.55747 -0.00242 3.13858 -3.13985 0.00116 0.00200 -3.13850 3.13898 -0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000382 0.000084 0.008168 0.002071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.284732e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 11 11 13 14 15 15 16 16 16 15 29 12 6 6 8 12 7 12 19 10 11 15 17 18 13 14 16 13 20 14 21 24 25 22 23 26 27 28 1.4515 1.0007 1.2681 1.2733 1.4112 1.4829 1.4519 1.4264 1.3699 1.029 1.4195 1.4184 1.5542 1.1048 1.105 1.4193 1.4182 1.5181 1.408 1.0974 1.4105 1.0913 1.0964 1.0967 1.1037 1.1124 1.1042 1.1043 1.1076 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 15 6 6 8 7 7 12 3 5 5 10 4 4 4 15 15 17 13 13 14 7 7 13 7 7 14 2 2 4 9 9 10 9 9 11 1 1 1 8 8 22 9 9 9 26 26 27 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 29 8 12 12 12 19 19 4 10 11 11 15 17 18 17 18 18 14 16 16 13 20 20 14 21 21 4 5 5 10 24 24 11 25 25 8 22 23 22 23 23 26 27 28 27 28 28 107.5059 122.8208 115.5964 121.5828 128.0436 117.5605 114.3694 115.7035 116.83 123.5952 119.5739 114.829 108.9423 104.4906 108.6314 110.569 109.2285 117.6355 121.1091 121.2469 120.1843 120.0029 119.8124 119.2318 119.887 120.8806 119.366 126.8654 113.7687 121.2382 119.5646 119.1972 122.1353 119.224 118.6407 113.3352 105.3983 112.3633 108.0213 109.323 108.1194 111.5255 111.576 111.0709 108.0074 107.1991 107.2439 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0002|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 29 29 29 8 12 6 6 6 12 12 12 6 6 8 8 12 12 19 19 7 7 19 19 5 5 11 11 5 5 10 10 4 4 4 17 17 17 18 18 18 14 14 16 16 13 13 16 16 13 13 13 14 14 14 7 7 20 20 7 7 21 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 9 9 9 9 9 10 10 10 10 11 11 11 15 15 15 6 6 8 8 8 8 8 8 12 12 12 12 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 13 13 13 13 14 14 14 8 22 23 3 3 15 17 18 15 17 18 2 5 2 5 10 11 10 11 2 4 2 4 13 20 13 20 14 21 14 21 1 22 23 1 22 23 1 22 23 10 24 10 24 11 25 11 25 26 27 28 26 27 28 9 24 9 24 9 25 9 49.053 166.9762 -75.4996 0.5241 -179.5331 -115.1596 122.7697 6.1332 64.9009 -57.1697 -173.8062 174.4325 -5.5684 -5.624 174.3751 -179.0705 1.2812 -1.0604 179.2912 -0.7783 179.2227 -178.8416 1.1593 -179.7692 -0.0086 -0.106 179.6546 179.7594 0.0264 0.1202 -179.6128 -89.7178 153.8942 36.4657 32.521 -83.8669 158.7046 152.371 35.9831 -81.4454 0.3635 -179.6075 -178.5842 1.4447 -0.3511 179.5812 178.5951 -1.4726 -150.7821 -29.8962 89.7061 30.3083 151.1942 -89.2035 -0.1426 179.8285 -179.9036 0.0675 0.1137 -179.8191 179.8439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:16,13,14,10,11,8,15,9,7,12,5,6,4,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:29OO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;;s7;s7;s2s4s5;s9s10;s9s11;s1s8;s9;s8;s8;s5;s10;s11;s15;s15;s13;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876415 0.000000 4.890911 4.492653 0.000000 3.351707 2.311285 2.190746 0.000000 4.862713 2.322344 3.967351 2.428074 0.000000 4.517295 3.526063 1.190725 1.354758 2.778793 0.000000 5.695656 2.921091 5.397985 3.798114 1.440764 4.208615 0.000000 2.439733 2.734966 2.754958 1.498543 3.770419 2.511436 5.020779 0.000000 7.922953 5.220842 8.181038 6.571766 4.242554 6.994661 2.803357 7.689929 0.000000 7.031443 4.309010 6.063238 4.837424 2.424900 4.917919 1.409669 6.192521 2.432251 0.000000 5.533513 2.807926 6.353676 4.452361 2.498520 5.178808 1.402845 5.387522 2.434861 2.441464 0.000000 3.512586 1.218362 3.529835 1.468845 1.392136 2.449583 2.506117 2.522282 5.193835 3.736419 2.992995 0.000000 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0.000000 7.432445 4.838656 5.693937 4.855065 2.638359 4.633972 2.179574 6.306458 3.414198 1.088281 3.431819 4.027540 2.150203 3.889121 7.054207 4.664268 6.549196 6.896106 2.306451 0.000000 4.664387 2.102300 6.232995 4.149741 2.762272 5.116321 2.178457 4.815725 3.423281 3.438897 1.095171 2.708770 3.900531 2.159755 5.149482 4.673548 4.506865 5.844443 3.770510 4.345679 0.000000 1.991975 4.179100 4.007758 3.407784 5.582441 4.142166 6.733579 2.198782 9.269424 7.936533 6.926065 4.293996 9.113855 8.257034 1.108089 10.672428 2.768963 2.375490 5.902332 8.084491 6.215893 0.000000 2.074118 3.288416 3.470518 2.592717 4.349943 3.251496 5.436315 2.212009 7.933636 6.551538 5.733002 3.231834 7.709904 7.033827 1.105167 9.331142 3.050093 2.835797 4.664320 6.687909 5.181287 1.805107 0.000000 9.042173 6.306096 8.101231 6.985475 4.573288 6.992171 3.407093 8.337033 2.165322 2.149302 3.895086 5.860185 1.089693 3.411448 8.958801 2.724647 8.405044 9.064458 4.608902 2.465989 4.990223 10.045686 8.601622 0.000000 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0 0 210.12529999999992 AuxInfo=1/0/N:16,13,14,10,11,8,15,9,7,12,5,6,4,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:29OO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;;s7;s7;s2s4s5;s9s10;s9s11;s1s8;s9;s8;s8;s5;s10;s11;s15;s15;s13;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.759287 0.000000 5.097256 4.615790 0.000000 3.337953 2.349816 2.274083 0.000000 4.771234 2.359837 3.889247 2.363824 0.000000 4.644637 3.583484 1.273321 1.411183 2.616608 0.000000 5.664908 3.011644 5.281272 3.747545 1.426367 4.011684 0.000000 2.511829 2.857069 2.768953 1.482855 3.748501 2.541398 5.053987 0.000000 8.025190 5.397984 8.080957 6.591549 4.282224 6.825096 2.857764 7.834916 0.000000 7.009706 4.405256 5.838443 4.753627 2.424330 4.637703 1.419542 6.169477 2.463625 0.000000 5.577594 2.947241 6.352238 4.486233 2.507045 5.086314 1.418394 5.555651 2.475656 2.452432 0.000000 3.440889 1.268075 3.570295 1.451872 1.369864 2.422746 2.513824 2.561618 5.275196 3.738545 3.057218 0.000000 8.060895 5.406751 7.246009 6.086530 3.725470 6.042359 2.450964 7.461259 1.419313 1.407957 2.827531 4.952722 0.000000 6.863272 4.310737 7.660261 5.879515 3.773696 6.387292 2.440348 6.965623 1.418213 2.807809 1.410485 4.461876 2.427573 0.000000 1.451452 3.102994 3.853128 2.559258 4.495813 3.637350 5.648029 1.554178 8.277136 6.857167 5.916468 3.228820 8.062092 7.285366 0.000000 9.387279 6.813213 9.581906 8.105663 5.799879 8.331558 4.375615 9.330470 1.518055 3.856696 3.866246 6.773804 2.558390 2.559175 9.721615 0.000000 2.584553 2.844275 3.551250 2.117309 4.054727 3.260823 5.244703 1.104784 7.918033 6.426381 5.587252 2.826665 7.653308 6.969085 2.175575 9.384633 0.000000 3.409753 3.910792 2.220955 2.059078 4.412869 2.529762 5.799954 1.104973 8.638274 6.774372 6.465442 3.413829 8.126456 7.872010 2.200715 10.150360 1.801552 0.000000 5.339031 3.215347 3.289515 2.411700 1.029009 2.071765 2.109879 3.891646 4.810490 2.567841 3.406623 2.024510 3.972884 4.550178 4.796798 6.302047 4.331419 4.315053 0.000000 7.369892 4.906110 5.369417 4.718821 2.631921 4.279308 2.185748 6.192191 3.453186 1.097446 3.448175 3.999314 2.173273 3.905233 7.002957 4.730674 6.543614 6.631909 2.322922 0.000000 4.724655 2.243087 6.319261 4.227225 2.762038 5.102747 2.178389 5.056025 3.463307 3.441823 1.091299 2.785882 3.918820 2.181847 5.264420 4.740246 4.992113 6.059486 3.777057 4.350934 0.000000 2.043395 4.155977 4.268497 3.433806 5.537148 4.349862 6.730517 2.166757 9.378183 7.918433 7.009890 4.279008 9.146028 8.378705 1.103654 10.823591 2.649292 2.372858 5.758213 8.010773 6.332794 0.000000 2.138397 3.331676 3.746658 2.667862 4.357700 3.495327 5.477421 2.190207 8.067205 6.591420 5.833410 3.276880 7.789604 7.164286 1.112388 9.497950 3.069578 2.680931 4.581686 6.690042 5.295186 1.794179 0.000000 9.074283 6.438417 7.833433 6.913998 4.589428 6.694174 3.439128 8.335002 2.179932 2.165747 3.923862 5.886335 1.096387 3.426189 8.990490 2.766485 8.565443 8.921492 4.650024 2.488406 5.015140 10.060566 8.672911 0.000000 7.104089 4.739348 8.512829 6.590425 4.662741 7.247879 3.428063 7.534190 2.175469 3.904432 2.162167 5.141353 3.424353 1.096661 7.720061 2.762335 7.453586 8.508667 5.518260 5.001860 2.496377 8.790303 7.653736 4.337717 0.000000 9.530681 7.006428 10.164700 8.528458 6.307264 8.899704 4.894466 9.654264 2.180289 4.612223 4.120251 7.139421 3.430372 2.728419 10.010767 1.104152 9.599081 10.534489 6.920691 5.561048 4.822982 11.101536 9.878409 3.758996 2.523915 0.000000 10.196304 7.544559 9.937837 8.634022 6.285574 8.719855 4.897919 9.922472 2.181003 4.114123 4.625307 7.373171 2.725726 3.432371 10.438449 1.104262 9.975281 10.675149 6.653320 4.813807 5.572828 11.537350 10.218881 2.524975 3.757144 1.786728 0.000000 9.690678 7.246294 9.998488 8.546775 6.270107 8.757120 4.872232 9.770382 2.177234 4.352089 4.358509 7.224842 3.090691 3.088090 10.025466 1.107624 9.915341 10.596620 6.759387 5.183948 5.189654 11.126496 9.698136 3.205081 3.195400 1.780235 1.780837 0.000000 1.000694 1.839943 5.069122 3.014777 4.019472 4.385247 4.784440 2.601927 7.064325 6.163067 4.605874 2.728752 7.156638 5.880833 1.995473 8.415875 2.589497 3.658729 4.712105 6.609243 3.730428 2.864571 2.492208 8.191350 6.117978 8.540697 9.228583 8.746497 0.000000 1.1276636 0.2322306 0.1956224 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 7503 NPrTT= 38601 LenC2= 6547 LenP2D= 21560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.78D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -777.363146158744 -776.587200937112 0.775945221632 -777.023176841412 -0.435975904300 -775.890826747674 1.132350093738 -777.683145902659 -1.792319154985 -777.668513937000 0.014631965659 -777.742641570396 -0.074127633396 -777.750931037437 -0.008289467041 -777.751344051375 -0.000413013938 -777.751406291149 -0.000062239774 -777.751409401875 -0.000003110727 -777.751411550529 -0.000002148654 -777.751348084084 0.000063466445 -777.751347748950 0.000000335134 -777.751348396454 -0.000000647504 -777.751348401679 -0.000000005225 -777.751348447290 -0.000000045611 -777.751348450881 -0.000000003591 -777.751348451122 -0.000000000241 -777.751348451174 -0.000000000052 -777.751348451184 -0.000000000010 -777.751348451 21 7.749518326047e+02 -3.939052232565e+03 1.325246997022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41366398e+00 6.34297043e-01 2.42921465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009808881 -0.027378670 -0.000907168 -0.001325858 -0.064473940 0.000867451 0.116774191 0.041849390 0.003463172 0.000922805 -0.041604158 0.014850468 0.004304571 -0.006600918 -0.000601882 -0.126136463 -0.004806914 -0.011015962 0.018662209 0.009402839 0.000560993 0.005096572 0.007922455 0.009322468 -0.006938028 -0.001553639 0.001362475 0.003652142 0.001889487 -0.000150293 0.008241144 -0.014651515 0.001806127 0.000620990 0.075366469 -0.002097088 -0.003262014 0.003635637 -0.000424824 -0.001430963 -0.001423774 -0.000001666 0.009227939 -0.005015309 -0.001827796 -0.012189145 -0.002763772 -0.000675455 0.000753210 0.004630060 -0.008306014 -0.007922761 0.002621665 -0.004318253 0.007463136 -0.003848528 -0.000142294 0.003298442 0.005228561 -0.000195350 -0.001998111 0.004246423 -0.000457997 -0.002066165 0.006856145 0.000059107 0.002276921 0.009096694 -0.000714593 -0.003305961 0.002732532 -0.000240958 -0.001761077 -0.003321423 0.000537837 0.000105206 -0.003764981 0.001404386 -0.001699445 0.003930844 0.000577729 -0.002489767 -0.001002328 -0.004145093 0.000935161 0.002800668 0.001410473 0.126136463 0.022989057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.775779160647 -777.775833555472 -0.000054394825 -777.775825694535 0.000007860937 -777.775834705104 -0.000009010570 -777.775834970184 -0.000000265079 -777.775835071361 -0.000000101177 -777.775835098851 -0.000000027490 -777.775835099927 -0.000000001076 -777.775835100011 -0.000000000085 -777.775835100056 -0.000000000045 -777.775835100 10 7.742281053209e+02 -3.921441215487e+03 1.316838597813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85952 0.94419 0.89943 1.07513 1.04727 1.32589 0.27656 0.35226 0.52651 1.13247 0.85925 0.96550 0.87198 1.29911 1.01971 1.07556 0.46273 0.20952 0.41252 1.13274 0.85885 0.99272 0.92896 1.04559 1.25004 0.99762 0.25471 0.40748 0.36412 1.15945 0.83069 0.84726 0.73389 0.97517 0.92195 1.10674 0.16137 0.04088 0.41164 1.15908 0.83115 0.82151 0.74661 0.96954 1.01122 1.15807 0.12892 0.17896 0.45933 1.16043 0.82969 0.95383 0.84522 1.05781 0.85456 0.79173 0.11683 0.10722 0.24617 1.17438 0.81412 0.76431 0.30987 0.79798 0.95423 0.82262 -0.08948 -0.21746 0.20253 1.17430 0.81423 0.73692 0.63721 0.79922 0.91866 0.92996 0.10909 0.14053 0.14879 1.17443 0.81407 0.75854 0.38861 0.90234 0.91187 0.75622 -0.12524 -0.23592 0.20601 1.17434 0.81409 0.74813 0.55258 0.92058 0.91780 0.78777 0.12427 0.14266 0.25871 1.17435 0.81407 0.75183 0.54836 0.93897 0.92113 0.76583 0.06435 0.11821 0.23775 1.17444 0.81441 0.79451 0.12302 0.84290 0.86547 0.79642 0.05658 0.02771 0.14832 1.17440 0.81407 0.75277 0.54503 0.91879 0.92745 0.76412 0.11483 0.10904 0.24347 1.17440 0.81403 0.75187 0.56479 0.91565 0.93430 0.75917 0.06338 0.15331 0.24633 1.17442 0.81432 0.74488 0.59468 0.92868 0.75402 0.89983 0.18743 0.06867 0.12458 1.17419 0.81433 0.72338 0.73103 0.87144 0.93456 0.92630 0.14736 0.25017 0.23275 0.50451 0.22505 0.50311 0.25060 0.47866 0.17079 0.51485 0.25642 0.50763 0.19478 0.51470 0.25971 0.51178 0.29537 0.51567 0.24933 0.51538 0.25024 0.50973 0.26209 0.50987 0.26471 0.50645 0.25492 0.46604 0.15974 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.439087 -0.308352 -0.232815 -0.189041 -0.464384 0.036511 0.466897 -0.408917 0.449077 -0.440927 -0.334854 0.356235 -0.363966 -0.377218 -0.291522 -0.805523 0.270441 0.246287 0.350549 0.228736 0.297587 0.225592 0.192856 0.234999 0.234376 0.228181 0.225424 0.238636 0.374224 0.00000 -1.35331659e+00 8.27605368e-01 1.50736538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4398 2.1036 0.3831 4.0502 -85.8051 -105.8701 -95.7836 3.2563 3.4101 -1.4743 10.0145 -10.0505 0.0360 3.2563 3.4101 -1.4743 -67.9622 23.0442 3.6628 -83.3001 8.8979 2.9425 15.7191 3.3918 6.8105 -4.7426 -5264.8162 -1211.9813 -158.6309 85.1023 21.0553 113.9370 -51.9401 -22.1035 -32.3045 -1342.4166 -992.0320 -221.0024 -34.6259 9.8588 30.5731 0 -777.7758351 8.715E-9 9.048E-5 7.4455544,-7.4722976,0.0267432,2.4209839,2.5353183,-1.0961116 C01 [X(C10H13N3O3)] -1.3533166 0.8276054 0.1507365 @ -0.000217131 -0.000069941 0.000052494 0.000111646 -0.000187705 -0.000048216 -0.000068605 -0.000202175 0.000024141 0.000065571 -0.000340786 -0.000091372 0.000004272 -0.000040812 0.000042768 -0.000071324 0.000481552 -0.000089305 -0.000004819 0.000069337 -0.000018810 -0.000063792 0.000065383 0.000218972 0.000050720 -0.000037036 0.000007926 -0.000041357 -0.000022001 0.000001938 -0.000017367 0.000012739 0.000002375 0.000058097 0.000152502 0.000077409 0.000035408 -0.000016995 -0.000011484 -0.000027502 0.000039355 0.000001267 0.000129050 0.000186052 -0.000111548 -0.000043261 -0.000011140 -0.000000374 0.000015444 -0.000038751 -0.000021484 0.000006057 0.000019747 -0.000009332 0.000029842 0.000030044 -0.000027324 0.000000551 -0.000031796 0.000000411 -0.000001604 0.000002922 -0.000005801 -0.000006174 -0.000014943 -0.000020481 0.000015652 -0.000029048 0.000004514 0.000009981 -0.000023228 -0.000001416 0.000003020 0.000016995 -0.000000143 0.000010817 0.000025642 -0.000021587 0.000013485 -0.000027098 -0.000013035 0.000011114 0.000006910 0.000032214 -0.000007791 -0.000015723 0.000025283 210.12529999999992 AuxInfo=1/0/N:16,13,14,10,11,8,15,9,7,12,5,6,4,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:29OO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;;s7;s7;s2s4s5;s9s10;s9s11;s1s8;s9;s8;s8;s5;s10;s11;s15;s15;s13;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000265992 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:16,13,14,10,11,8,15,9,7,12,5,6,4,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:29OO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;;s7;s7;s2s4s5;s9s10;s9s11;s1s8;s9;s8;s8;s5;s10;s11;s15;s15;s13;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5859.inp" -scrdir="/scratch/" chk=000265992-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 000265992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000482 0.000093 0.061759 0.012845 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.901686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1052.5986720437 186 436 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:16,13,14,10,11,8,15,9,7,12,5,6,4,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:29OO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;;s7;s7;s2s4s5;s9s10;s9s11;s1s8;s9;s8;s8;s5;s10;s11;s15;s15;s13;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.759286 0.000000 5.097256 4.615790 0.000000 3.337954 2.349816 2.274083 0.000000 4.771233 2.359837 3.889246 2.363824 0.000000 4.644638 3.583484 1.273320 1.411182 2.616608 0.000000 5.664908 3.011644 5.281271 3.747545 1.426367 4.011684 0.000000 2.511829 2.857069 2.768953 1.482855 3.748501 2.541399 5.053987 0.000000 8.025190 5.397985 8.080957 6.591549 4.282224 6.825097 2.857765 7.834916 0.000000 7.009706 4.405256 5.838442 4.753627 2.424331 4.637703 1.419542 6.169477 2.463625 0.000000 5.577593 2.947241 6.352237 4.486232 2.507045 5.086313 1.418394 5.555651 2.475656 2.452432 0.000000 3.440889 1.268076 3.570295 1.451873 1.369863 2.422746 2.513823 2.561619 5.275196 3.738544 3.057217 0.000000 8.060894 5.406751 7.246008 6.086530 3.725470 6.042358 2.450964 7.461259 1.419312 1.407957 2.827531 4.952721 0.000000 6.863271 4.310738 7.660261 5.879515 3.773697 6.387293 2.440349 6.965624 1.418214 2.807810 1.410486 4.461876 2.427573 0.000000 1.451453 3.102994 3.853128 2.559258 4.495812 3.637350 5.648029 1.554178 8.277136 6.857167 5.916467 3.228821 8.062091 7.285366 0.000000 9.387279 6.813213 9.581905 8.105663 5.799879 8.331558 4.375616 9.330470 1.518054 3.856697 3.866247 6.773804 2.558390 2.559175 9.721615 0.000000 2.584554 2.844275 3.551250 2.117310 4.054726 3.260823 5.244703 1.104785 7.918033 6.426381 5.587252 2.826666 7.653308 6.969085 2.175575 9.384633 0.000000 3.409753 3.910791 2.220955 2.059078 4.412868 2.529762 5.799954 1.104973 8.638274 6.774372 6.465441 3.413829 8.126455 7.872010 2.200715 10.150360 1.801553 0.000000 5.339032 3.215348 3.289515 2.411700 1.029009 2.071765 2.109879 3.891647 4.810490 2.567840 3.406623 2.024510 3.972883 4.550179 4.796798 6.302047 4.331420 4.315053 0.000000 7.369892 4.906110 5.369416 4.718820 2.631921 4.279307 2.185747 6.192191 3.453185 1.097445 3.448174 3.999313 2.173273 3.905233 7.002956 4.730674 6.543613 6.631909 2.322921 0.000000 4.724654 2.243087 6.319261 4.227226 2.762038 5.102747 2.178389 5.056026 3.463308 3.441824 1.091299 2.785881 3.918819 2.181847 5.264420 4.740246 4.992114 6.059486 3.777058 4.350934 0.000000 2.043396 4.155977 4.268498 3.433807 5.537148 4.349862 6.730517 2.166757 9.378184 7.918433 7.009890 4.279009 9.146028 8.378706 1.103654 10.823592 2.649292 2.372858 5.758214 8.010772 6.332794 0.000000 2.138397 3.331676 3.746658 2.667862 4.357700 3.495327 5.477421 2.190206 8.067205 6.591420 5.833410 3.276880 7.789604 7.164286 1.112387 9.497950 3.069578 2.680930 4.581687 6.690041 5.295187 1.794179 0.000000 9.074283 6.438418 7.833433 6.913997 4.589429 6.694174 3.439129 8.335002 2.179932 2.165747 3.923863 5.886335 1.096388 3.426189 8.990490 2.766485 8.565444 8.921491 4.650023 2.488406 5.015141 10.060567 8.672911 0.000000 7.104089 4.739349 8.512829 6.590425 4.662741 7.247879 3.428063 7.534191 2.175469 3.904433 2.162168 5.141352 3.424353 1.096660 7.720061 2.762335 7.453586 8.508667 5.518260 5.001860 2.496377 8.790303 7.653737 4.337717 0.000000 9.530680 7.006428 10.164700 8.528458 6.307265 8.899704 4.894467 9.654264 2.180289 4.612223 4.120251 7.139420 3.430372 2.728418 10.010767 1.104152 9.599081 10.534489 6.920691 5.561048 4.822982 11.101536 9.878409 3.758997 2.523915 0.000000 10.196303 7.544559 9.937836 8.634021 6.285574 8.719855 4.897919 9.922472 2.181003 4.114123 4.625307 7.373170 2.725727 3.432371 10.438449 1.104261 9.975281 10.675149 6.653319 4.813807 5.572827 11.537350 10.218881 2.524975 3.757143 1.786728 0.000000 9.690678 7.246294 9.998487 8.546774 6.270107 8.757120 4.872232 9.770382 2.177234 4.352090 4.358509 7.224842 3.090690 3.088090 10.025466 1.107624 9.915341 10.596620 6.759387 5.183948 5.189654 11.126496 9.698136 3.205081 3.195400 1.780235 1.780837 0.000000 1.000694 1.839942 5.069122 3.014777 4.019472 4.385247 4.784440 2.601927 7.064325 6.163067 4.605874 2.728752 7.156637 5.880834 1.995473 8.415876 2.589496 3.658728 4.712106 6.609242 3.730429 2.864571 2.492207 8.191350 6.117978 8.540697 9.228583 8.746497 0.000000 C10H13N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:16,13,14,10,11,8,15,9,7,12,5,6,4,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:29OO1O1NNN2C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;;s7;s7;s2s4s5;s9s10;s9s11;s1s8;s9;s8;s8;s5;s10;s11;s15;s15;s13;s14;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1276634 0.2322306 0.1956224 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= 7503 NPrTT= 38601 LenC2= 6547 LenP2D= 21560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.78D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -777.368171871321 -776.435813777294 0.932358094027 -776.890905694161 -0.455091916867 -775.412919223145 1.477986471016 -777.683781071875 -2.270861848730 -777.692824150130 -0.009043078255 -777.771273529556 -0.078449379427 -777.774660069574 -0.003386540018 -777.775717702147 -0.001057632573 -777.775759032556 -0.000041330408 -777.775765680160 -0.000006647604 -777.775835831780 -0.000070151620 -777.775834753697 0.000001078083 -777.775836131869 -0.000001378172 -777.775836181927 -0.000000050059 -777.775836251159 -0.000000069232 -777.775836263866 -0.000000012707 -777.775836264814 -0.000000000948 -777.775836264878 -0.000000000065 -777.775836264891 -0.000000000013 -777.775836265 20 7.742280935365e+02 -3.921441191219e+03 1.316838589374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510324. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 6.02D+02 1.17D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 2.70D+02 3.37D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 9.85D-01 9.36D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 4.26D-04 1.57D-03. 66 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 6.30D-08 2.78D-05. 9 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 3.29D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 7.17D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.626 -10.323 155.795 3.714 7.277 72.108 404.503 -37.708 379.430 7.491 31.654 112.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1420.200S Sun Mar 4 14:08:44 2018 -18.82178 -18.78215 -18.73945 -14.14873 -14.10388 -14.06950 -10.07147 -9.97089 -9.95767 -9.95350 -9.92631 -9.92424 -9.91834 -9.91513 -9.91471 -9.90076 -1.08379 -1.00680 -0.91554 -0.91338 -0.88547 -0.78970 -0.72811 -0.71192 -0.69040 -0.66275 -0.63290 -0.60073 -0.58443 -0.55457 -0.53267 -0.51128 -0.49211 -0.47547 -0.46605 -0.43855 -0.43168 -0.42580 -0.41138 -0.40672 -0.40024 -0.39650 -0.38678 -0.38137 -0.37408 -0.36540 -0.35659 -0.34897 -0.34138 -0.32833 -0.31328 -0.28815 -0.28569 -0.27001 -0.25016 -0.23954 -0.22484 -0.21148 -0.20703 -0.14052 -0.06000 -0.05139 -0.01206 0.04809 0.06443 0.06588 0.08094 0.08804 0.08967 0.09584 0.09762 0.11193 0.12331 0.12944 0.13836 0.14493 0.14854 0.15717 0.16296 0.16807 0.18053 0.18459 0.19946 0.20014 0.20654 0.22141 0.23087 0.23865 0.24180 0.25536 0.26309 0.26498 0.27559 0.28862 0.29927 0.30569 0.31291 0.31960 0.32526 0.32616 0.34049 0.34371 0.35280 0.35968 0.37041 0.37380 0.37849 0.38849 0.39925 0.40759 0.41359 0.41876 0.42466 0.43212 0.44974 0.46818 0.47483 0.48690 0.50031 0.51983 0.55239 0.56430 0.59680 0.60307 0.61291 0.62006 0.62608 0.63725 0.65051 0.66908 0.68554 0.71251 0.71841 0.74262 0.77084 0.78785 0.80576 0.82680 0.86255 0.88274 0.88476 0.90967 0.92101 0.93770 0.94825 0.95889 0.97283 1.00999 1.01743 1.02755 1.03304 1.06286 1.07146 1.08925 1.09763 1.11223 1.13460 1.15102 1.19504 1.21908 1.23769 1.26631 1.28719 1.34156 1.38486 1.42433 1.47117 1.65228 1.67242 1.68046 22.27860 22.36176 22.46798 22.53195 22.56268 22.58226 22.60065 22.64426 22.69247 22.76840 31.28169 31.42939 31.48815 41.47317 41.51135 41.51821 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.439083 -0.308343 -0.232820 -0.189078 -0.464316 0.036506 0.466854 -0.408758 0.449037 -0.440807 -0.334927 0.356197 -0.363928 -0.377190 -0.291593 -0.805543 0.270400 0.246270 0.350532 0.228702 0.297581 0.225590 0.192871 0.234997 0.234345 0.228189 0.225440 0.238651 0.374225 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N C C C C C C C C C C -0.064858 -0.308343 -0.232820 -0.189078 -0.113784 0.036506 0.466854 0.107912 0.449037 -0.212105 -0.037346 0.356197 -0.128931 -0.142846 0.126868 -0.113263 0.00000 1.37128214e+00 8.03779341e-01 -1.12416353e-01 2.44626292e+02 -1.03227288e+01 1.55794807e+02 3.71438207e+00 7.27707487e+00 7.21081975e+01 -3.2174 0.0005 0.0008 0.0010 4.2832 8.1736 17.8622 38.2417 45.5721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8226 38.2050 45.5376 61.1051 79.3311 90.1853 150.9924 163.8442 194.3989 209.1133 252.9524 270.2383 307.6640 342.6395 348.5043 384.2284 406.0762 409.7070 475.5036 498.3833 515.6251 542.6523 634.5143 637.1014 688.7977 712.1799 717.0446 750.7489 786.2715 806.1028 833.3249 834.6463 851.3167 858.9153 936.7647 950.5248 972.0710 984.8018 989.2041 1009.3536 1047.3265 1048.7057 1066.0091 1099.7758 1133.5197 1196.4271 1202.2843 1225.2919 1238.5807 1262.9777 1287.9094 1317.7533 1340.4652 1362.3418 1375.0085 1385.1161 1398.4101 1415.1250 1423.2463 1439.3311 1468.9996 1471.0047 1473.2215 1508.7143 1526.6448 1595.4918 1626.3092 1643.6417 2947.2576 2975.2277 3015.9962 3056.5378 3063.9460 3082.2023 3086.0928 3115.6501 3130.8733 3141.7196 3195.0331 3384.5850 3431.6362 1.0157 4.3741 5.1875 3.9830 5.7776 6.2199 4.2951 4.5852 4.6321 6.0442 4.0550 7.2211 4.8860 4.8335 4.0743 4.7024 2.5475 2.9195 7.9061 4.4127 2.6556 4.2726 3.4848 1.3125 6.2716 4.7804 3.0505 4.2191 1.2455 4.1859 1.7249 3.2140 1.2842 4.1458 3.0262 1.3443 3.0135 1.3411 1.4046 2.9778 1.6376 2.8535 2.7944 3.5276 1.3205 1.1094 1.0880 2.5771 2.7397 2.9477 1.3817 1.3307 1.2432 1.4548 5.8957 4.2026 1.2223 3.1512 1.2545 1.1254 1.0875 1.1130 1.0541 2.4545 2.2420 4.4785 6.2129 8.7826 1.0695 1.0390 1.0575 1.0947 1.0945 1.1034 1.0998 1.0878 1.0910 1.0967 1.0942 1.0658 1.0761 0.0002 0.0038 0.0063 0.0088 0.0214 0.0298 0.0577 0.0725 0.1031 0.1557 0.1529 0.3107 0.2725 0.3343 0.2916 0.4090 0.2475 0.2887 1.0532 0.6458 0.4160 0.7413 0.8266 0.3139 1.7531 1.4286 0.9241 1.4011 0.4537 1.6026 0.7057 1.3192 0.5483 1.8020 1.5646 0.7156 1.6777 0.7663 0.8098 1.7874 1.0583 1.8490 1.8710 2.5139 0.9996 0.9356 0.9266 2.2796 2.4763 2.7703 1.3503 1.3614 1.3162 1.5909 6.5675 4.7505 1.4083 3.7181 1.4971 1.3736 1.3827 1.4189 1.3479 3.2918 3.0787 6.7169 9.6816 13.9793 5.4735 5.4186 5.6675 6.0257 6.0538 6.1759 6.1713 6.2217 6.3012 6.3776 6.5814 7.1938 7.4664 0.6065 0.0417 0.1215 6.4948 0.6170 0.8328 2.9952 8.5566 0.5247 12.9121 3.8037 3.0240 4.5024 12.7487 5.4451 11.6003 0.8046 0.0484 0.4138 6.0468 25.6582 19.5827 33.1810 126.7177 10.0659 40.6421 2.1764 7.7482 27.8348 27.8367 111.6088 127.4821 13.2733 28.0649 70.2370 7.4040 145.4902 3.2210 1.1436 2.3402 25.4811 37.5622 10.4034 58.4874 8.5537 1.6200 23.4927 2.1320 9.5165 6.9855 31.4686 9.4610 11.7152 51.0061 100.5867 179.6468 7.6035 45.7443 110.1890 18.4328 5.0727 31.7680 13.0174 11.3239 479.2519 42.6937 3.9008 299.8450 61.8672 37.4880 9.2439 22.7135 45.6206 7.3500 17.0504 13.8075 21.0419 14.5029 2.4686 267.0925 61.6837 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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