Gaussian 09 GINC-KIMIK2104 CBGUSER 000145854 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.12189999999993 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,9,8,15,5,3,4,6,1,2/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.2,14.1,15.1/rA:27O1O1N2NNNCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s2s4;;s7;s3s7;s8;s8;s10;s11;s12s13;s3s4s5;s7;s7;s9;s9;s10;s11;s12;s13;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22426.inp" -scrdir="/scratch/" chk=000145854.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 5 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 6 6 9 15 6 15 25 15 26 27 8 9 16 17 10 11 18 19 12 20 13 21 14 22 14 23 24 1.2355 1.2349 1.4563 1.2997 1.3717 1.3966 1.0171 1.3839 1.0136 1.0143 1.509 1.5262 1.0981 1.0975 1.3864 1.3862 1.0967 1.0972 1.3948 1.0861 1.3949 1.0863 1.3947 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 15 15 15 26 1 1 2 8 8 8 9 9 16 7 7 10 3 3 3 7 7 18 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 3 3 4 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 25 25 26 27 27 2 4 4 9 16 17 16 17 17 10 11 11 7 18 19 18 19 19 12 20 20 13 21 21 14 22 22 14 23 23 13 24 24 4 5 5 118.0081 123.2993 120.5752 116.1255 122.3126 121.2055 116.4819 125.9865 114.2977 119.7157 112.9667 109.2115 109.4819 109.8273 109.431 105.6618 119.3699 119.3856 121.2445 109.9408 110.3926 110.4413 108.2447 109.2783 108.494 119.3758 121.2793 119.3439 119.377 121.1644 119.4585 120.0047 119.9973 119.9979 119.9963 120.0076 119.9961 120.0017 120.0029 119.9954 125.1206 125.297 109.5824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 15 15 25 25 6 6 25 25 26 26 27 27 9 9 16 16 17 17 8 8 8 16 16 16 17 17 17 7 7 11 11 7 7 10 10 8 8 20 20 8 8 21 21 10 10 22 22 11 11 23 23 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 15 15 6 6 6 6 15 15 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 18 19 4 5 1 2 1 2 3 5 3 5 3 4 3 4 10 11 10 11 10 11 3 18 19 3 18 19 3 18 19 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 179.6739 60.3213 -59.6597 -179.9989 0.0089 -179.939 0.1216 -0.0182 -179.9576 -0.0601 179.9332 -179.9842 0.0091 -0.0449 179.9619 -179.9883 0.0184 -89.9836 89.9993 32.5496 -147.4676 147.7962 -32.221 61.0938 -178.2496 -60.2712 -61.0948 59.5618 177.5401 -176.6574 -56.0008 61.9775 179.9963 -0.357 0.0138 179.6604 -179.9894 -0.1142 -0.0069 179.8683 -0.0171 179.9375 -179.6707 0.284 0.0033 179.9725 -179.8741 0.0952 0.0138 -179.9963 -179.9409 0.0491 -0.0068 -179.9968 -179.976 0.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5981 LenP2D= 20107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.95D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00198 0.00449 0.00564 0.01084 0.01441 0.01665 0.01836 0.02010 0.02142 0.02158 0.02160 0.02162 0.02182 0.02214 0.02252 0.02359 0.02569 0.04116 0.04972 0.05359 0.05882 0.06528 0.09313 0.11010 0.11518 0.12772 0.13224 0.14007 0.15271 0.15925 0.15980 0.15999 0.16009 0.16012 0.16060 0.21547 0.21981 0.22020 0.22707 0.23285 0.23537 0.23961 0.25239 0.25447 0.26718 0.27727 0.30651 0.32415 0.33668 0.33943 0.33971 0.34078 0.35082 0.35241 0.35262 0.35269 0.35286 0.36679 0.41265 0.42340 0.42967 0.44422 0.44879 0.45366 0.45534 0.46622 0.46880 0.47537 0.47978 0.50346 0.53239 0.69078 0.73824 0.77577 RFO step: Lambda=-1.82249421D-08. 1 2 3 0.00096131 0.00000114 0.00000000 0.00000092 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 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 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 2.43964 2.41486 2.79225 2.45054 2.68368 2.73690 1.93780 2.64063 1.92318 1.92420 2.87858 2.93466 2.09064 2.09138 2.68441 2.68156 2.09929 2.10856 2.66962 2.06887 2.67307 2.07460 2.67404 2.07120 2.67153 2.07178 2.07137 2.10798 2.14535 1.93437 2.10999 2.09167 2.08830 2.06862 2.21296 1.99896 2.07001 1.98865 1.93208 1.90885 1.86622 1.88922 1.87487 2.11085 2.10218 2.07009 1.93785 1.87855 1.98094 1.88938 1.89901 1.87498 2.10321 2.08798 2.09196 2.11103 2.08435 2.08778 2.10242 2.08472 2.09604 2.09430 2.09273 2.09614 2.08531 2.09948 2.09839 2.09385 2.26809 1.91930 -2.61355 1.60463 -0.46784 3.11700 -0.09887 2.77050 -0.42120 0.07816 -3.11354 -0.79457 2.40758 1.85431 -1.22672 -0.07759 2.99556 2.78041 -0.42963 -1.14750 1.98227 0.95652 -2.19689 3.01901 -0.13441 1.38158 -2.84316 -0.81066 -0.75892 1.29952 -2.95117 -2.77405 -0.71561 1.31690 3.13015 -0.00346 0.00017 -3.13345 -3.13139 0.01799 -0.00135 -3.13515 0.00108 3.14106 3.13467 -0.00853 0.00129 -3.13597 3.13508 -0.00219 -0.00114 3.13718 -3.14111 -0.00279 -0.00003 -3.13836 3.13722 -0.00110 0.00004 0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -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 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00003 0.00000 0.00002 -0.00009 0.00017 0.00002 -0.00015 -0.00001 -0.00003 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00033 -0.00001 -0.00009 0.00017 0.00008 0.00015 -0.00004 0.00009 -0.00005 0.00000 -0.00001 -0.00004 0.00002 0.00004 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00017 0.00004 0.00015 0.00024 0.00019 0.00022 0.00008 0.00041 -0.00022 -0.00022 0.00080 0.00080 -0.00168 -0.00195 -0.00278 -0.00305 -0.00013 0.00016 0.00153 0.00182 0.00023 0.00025 0.00024 0.00027 0.00020 0.00022 0.00041 0.00043 0.00044 0.00040 0.00042 0.00044 0.00039 0.00041 0.00042 0.00003 -0.00004 0.00001 -0.00007 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00006 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00009 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00006 0.00010 0.00012 0.00004 0.00000 0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00007 0.00004 0.00002 0.00003 -0.00001 -0.00001 -0.00009 -0.00001 0.00007 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00002 0.00023 0.00026 0.00023 0.00000 -0.00009 0.00071 0.00075 0.00006 0.00010 -0.00089 -0.00081 -0.00019 -0.00011 -0.00010 -0.00019 0.00023 0.00014 0.00003 -0.00008 -0.00006 -0.00017 -0.00002 -0.00013 0.00008 0.00002 0.00004 0.00012 0.00007 0.00008 0.00012 0.00006 0.00008 -0.00010 0.00010 0.00001 0.00021 0.00008 0.00007 -0.00002 -0.00004 0.00002 0.00012 -0.00018 -0.00008 0.00001 0.00001 0.00003 0.00003 -0.00004 0.00003 -0.00013 -0.00007 0.00002 -0.00004 0.00002 -0.00005 0.00010 0.00005 0.00003 0.00002 -0.00019 0.00019 0.00000 -0.00016 -0.00002 -0.00004 0.00003 -0.00001 0.00000 -0.00001 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 -0.00028 0.00008 0.00003 0.00021 0.00008 0.00019 -0.00001 0.00006 -0.00004 -0.00001 0.00000 -0.00002 -0.00005 0.00008 0.00001 0.00007 -0.00005 -0.00002 -0.00010 -0.00001 0.00005 0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00023 0.00006 0.00018 0.00046 0.00045 0.00044 0.00008 0.00032 0.00049 0.00053 0.00086 0.00090 -0.00257 -0.00276 -0.00297 -0.00316 -0.00023 -0.00002 0.00176 0.00197 0.00026 0.00017 0.00019 0.00010 0.00018 0.00010 0.00048 0.00045 0.00048 0.00053 0.00049 0.00052 0.00050 0.00047 0.00050 -0.00006 0.00006 0.00002 0.00014 0.00007 0.00005 -0.00002 -0.00003 0.00000 0.00006 -0.00012 -0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00009 -0.00004 0.00003 -0.00001 0.00003 -0.00002 2.43974 2.41491 2.79228 2.45056 2.68349 2.73708 1.93780 2.64047 1.92316 1.92416 2.87861 2.93466 2.09064 2.09138 2.68441 2.68157 2.09928 2.10856 2.66963 2.06887 2.67307 2.07461 2.67404 2.07120 2.67153 2.07178 2.07137 2.10798 2.14507 1.93445 2.11002 2.09188 2.08838 2.06881 2.21295 1.99902 2.06997 1.98863 1.93208 1.90883 1.86617 1.88930 1.87487 2.11092 2.10214 2.07007 1.93775 1.87854 1.98099 1.88944 1.89902 1.87496 2.10323 2.08798 2.09195 2.11104 2.08435 2.08777 2.10243 2.08472 2.09604 2.09430 2.09272 2.09616 2.08530 2.09947 2.09841 2.09362 2.26815 1.91948 -2.61309 1.60509 -0.46740 3.11707 -0.09855 2.77100 -0.42067 0.07902 -3.11265 -0.79714 2.40482 1.85135 -1.22988 -0.07782 2.99553 2.78217 -0.42767 -1.14724 1.98245 0.95671 -2.19679 3.01919 -0.13431 1.38206 -2.84272 -0.81018 -0.75840 1.30001 -2.95064 -2.77354 -0.71514 1.31740 3.13009 -0.00341 0.00019 -3.13330 -3.13133 0.01805 -0.00137 -3.13518 0.00108 3.14112 3.13455 -0.00859 0.00128 -3.13598 3.13508 -0.00218 -0.00117 3.13720 -3.14121 -0.00284 0.00000 -3.13837 3.13725 -0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.005995 0.000961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.043735e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 4 4 5 5 5 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 6 6 9 15 6 15 25 15 26 27 8 9 16 17 10 11 18 19 12 20 13 21 14 22 14 23 24 1.291 1.2779 1.4776 1.2968 1.4201 1.4483 1.0254 1.3974 1.0177 1.0182 1.5233 1.553 1.1063 1.1067 1.4205 1.419 1.1109 1.1158 1.4127 1.0948 1.4145 1.0978 1.415 1.096 1.4137 1.0963 1.0961 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 15 15 15 26 1 1 2 8 8 8 9 9 16 7 7 10 3 3 3 7 7 18 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 3 3 4 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 25 25 26 27 27 2 4 4 9 16 17 16 17 17 10 11 11 7 18 19 18 19 19 12 20 20 13 21 21 14 22 22 14 23 23 13 24 24 4 5 5 120.7784 122.9195 110.8313 120.8938 119.8438 119.6505 118.5232 126.7933 114.532 118.6028 113.941 110.7001 109.3692 106.9266 108.2442 107.422 120.9429 120.4462 118.6076 111.0307 107.6332 113.4993 108.2535 108.8053 107.4282 120.5053 119.6324 119.8606 120.9529 119.4244 119.6211 120.46 119.4454 120.0945 119.9947 119.9047 120.1001 119.4794 120.2915 120.2289 119.9685 129.9519 109.9679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 9 9 15 15 25 25 6 6 25 25 26 26 27 27 9 9 16 16 17 17 8 8 8 16 16 16 17 17 17 7 7 11 11 7 7 10 10 8 8 20 20 8 8 21 21 10 10 22 22 11 11 23 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 9 15 15 6 6 6 6 15 15 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 18 19 4 5 1 2 1 2 3 5 3 5 3 4 3 4 10 11 10 11 10 11 3 18 19 3 18 19 3 18 19 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 -149.7456 91.9388 -26.8055 178.5907 -5.6646 158.7382 -24.1332 4.4784 -178.393 -45.5257 137.944 106.2442 -70.2861 -4.4456 171.6328 159.3055 -24.6161 -65.7467 113.5759 54.8047 -125.8727 172.9763 -7.7011 79.1588 -162.9013 -46.4474 -43.4831 74.4568 -169.0893 -158.9411 -41.0012 75.4526 179.3444 -0.1984 0.0096 -179.5332 -179.4156 1.031 -0.0774 -179.6308 0.0617 179.9694 179.6034 -0.4888 0.074 -179.6778 179.6266 -0.1253 -0.0655 179.7471 -179.9726 -0.1601 -0.0018 -179.8145 179.7495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.12189999999993 AuxInfo=1/0/N:14,12,13,10,11,7,9,8,15,5,3,4,6,1,2/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.2,14.1,15.1/rA:27O1O1N2NNNCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s2s4;;s7;s3s7;s8;s8;s10;s11;s12s13;s3s4s5;s7;s7;s9;s9;s10;s11;s12;s13;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.200969 0.000000 4.119052 2.619738 0.000000 2.191445 2.255167 2.393351 0.000000 4.448707 4.101571 2.383876 2.271766 0.000000 1.235450 1.234903 2.898549 1.371673 3.582446 0.000000 6.388186 4.476257 2.442559 4.834765 4.294659 5.154358 0.000000 6.410537 4.397310 2.964210 5.153788 5.003784 5.228424 1.509023 0.000000 5.563142 4.020608 1.456319 3.696359 2.787597 4.350461 1.526173 2.530537 0.000000 5.798282 3.679057 3.179321 5.002107 5.457553 4.711010 2.500244 1.386360 3.344626 0.000000 7.397147 5.513419 3.987602 6.071714 5.668056 6.250084 2.500325 1.386220 3.344873 2.416038 0.000000 6.311091 4.339802 4.319922 5.823441 6.467313 5.371236 3.781979 2.400951 4.571617 1.394802 2.789745 0.000000 7.805505 5.974546 4.945119 6.764314 6.645856 6.761571 3.782078 2.400900 4.571798 2.789734 1.394867 2.415973 0.000000 7.312978 5.469145 5.082683 6.654147 7.001145 6.372618 4.281331 2.772308 5.075103 2.415832 2.416056 1.394694 1.395007 0.000000 3.502065 2.752170 1.299718 1.396558 1.383855 2.436239 3.655262 4.179437 2.363861 4.355973 5.055220 5.358810 5.941116 6.072602 0.000000 6.325177 4.333810 2.704015 4.971366 4.717463 5.120927 1.098121 2.138592 2.161475 2.631906 3.339398 3.998364 4.495777 4.757021 3.933343 0.000000 7.431874 5.564878 3.387722 5.764995 4.887178 6.196485 1.097493 2.141568 2.155950 3.342694 2.635184 4.499683 4.002300 4.761308 4.493029 1.749589 0.000000 5.979166 4.611586 2.106325 4.019983 2.766125 4.813374 2.140075 3.457106 1.096681 4.277511 4.259757 5.572966 5.559367 6.112472 2.683646 2.467446 2.438027 0.000000 5.978545 4.614604 2.107349 4.017652 2.757836 4.813440 2.153801 2.777171 1.097231 3.770624 3.142216 4.796465 4.319945 5.022751 2.680255 3.064201 2.493004 1.780454 0.000000 5.219642 3.024071 2.967707 4.609010 5.341052 4.158689 2.718029 2.159867 3.421181 1.086055 3.404593 2.147016 3.875727 3.395532 4.114010 2.453029 3.683956 4.208464 4.098439 0.000000 8.049262 6.258566 4.369738 6.503150 5.711929 6.878491 2.716290 2.158722 3.416643 3.404061 1.086269 3.875978 2.148480 3.396794 5.347631 3.680788 2.454778 4.171808 3.001577 4.308587 0.000000 6.184788 4.306525 4.893906 6.081122 7.058304 5.393547 4.652752 3.386838 5.375239 2.154092 3.875915 1.086171 3.400280 2.154000 5.844973 4.698758 5.443841 6.348034 5.686172 2.470078 4.962145 0.000000 8.704111 6.966307 5.852155 7.618037 7.346680 7.686592 4.652939 3.386780 5.375208 3.875844 2.154209 3.400161 1.086111 2.154214 6.771902 5.440153 4.702764 6.326571 4.959943 4.961833 2.472273 4.297151 0.000000 7.907190 6.184350 6.058323 7.443785 7.912090 7.071231 5.367424 3.858401 6.126118 3.400075 3.400255 2.153989 2.154191 1.086093 6.976500 5.821811 5.826230 7.176917 6.023342 4.290679 4.292203 2.480840 2.480969 0.000000 2.410442 3.170403 3.259609 1.017119 2.341068 2.082153 5.686928 6.063016 4.418723 5.983569 6.898630 6.770043 7.590791 7.532563 2.058124 5.869008 6.550520 4.614881 4.610666 5.623435 7.249427 7.026255 8.385652 8.292078 0.000000 5.422868 4.847306 2.684447 3.232579 1.013630 4.485962 4.032854 4.887147 2.521098 5.583034 5.418511 6.645350 6.507706 7.053352 2.107631 4.567963 4.414927 2.315981 2.305567 5.583214 5.279420 7.357957 7.135153 8.004629 3.353645 0.000000 4.410300 4.560686 3.285773 2.419348 1.014344 3.789787 5.306046 5.970006 3.801854 6.350739 6.602292 7.293725 7.513709 7.826793 2.097259 5.699175 5.895716 3.724481 3.716176 6.197624 6.642919 7.820371 8.181638 8.688286 2.040366 1.724323 0.000000 0.9511060 0.3474983 0.2812208 -13.97648 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0.71223 0.74653 0.76503 0.77713 0.80180 0.82726 0.84353 0.85514 0.90349 0.91380 0.93091 0.94501 0.95770 0.97373 0.97940 1.02315 1.04462 1.05391 1.06378 1.07823 1.10816 1.12272 1.12974 1.15541 1.19076 1.22337 1.26035 1.33253 1.35198 1.36977 1.38492 1.49610 1.52706 1.65876 1.83573 22.33554 22.38914 22.53749 22.58027 22.58958 22.66780 22.69865 22.70961 22.82659 31.19601 31.41670 31.45732 31.55806 41.49028 41.60543 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79293 -18.79003 -14.24965 -14.09378 -14.04100 -13.97648 -10.02407 -9.92679 -9.89010 -9.88637 -9.88630 -9.88434 -9.88417 -9.88241 -9.87706 -1.17635 -0.99735 -0.95299 -0.87415 -0.82066 -0.77217 -0.71196 -0.68924 -0.66287 -0.65022 -0.59110 -0.54981 -0.53390 -0.53174 -0.51449 -0.50947 -0.50543 -0.48404 -0.45205 -0.44235 -0.43183 -0.42011 -0.39231 -0.38674 -0.37321 -0.36010 -0.35623 -0.33597 -0.31341 -0.30522 -0.28309 -0.28015 -0.27615 -0.26856 -0.26530 -0.24159 -0.21369 -0.21017 -0.20413 -0.19213 -0.09502 -0.01836 -0.01437 -0.00087 0.00574 0.04505 0.07682 0.09970 0.10494 0.11080 0.12091 0.12360 0.14372 0.14875 0.15585 0.16190 0.16486 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3.570206 0.000000 6.240435 4.645099 2.498383 4.815038 4.391624 5.119207 0.000000 6.426583 4.431964 3.227297 5.189382 4.820796 5.237904 1.523280 0.000000 5.571769 4.268023 1.477596 3.752126 2.959091 4.432373 1.552958 2.579138 0.000000 5.536203 3.362714 3.244487 4.654262 4.761282 4.383131 2.561938 1.420529 3.224130 0.000000 7.775619 5.691212 4.527502 6.478712 5.807522 6.563178 2.554342 1.419021 3.626495 2.441689 0.000000 6.254485 3.970492 4.537687 5.598643 5.698008 5.157731 3.860075 2.459878 4.526427 1.412705 2.817228 0.000000 8.306085 6.074277 5.532892 7.191422 6.601732 7.107929 3.859979 2.465622 4.826072 2.826925 1.414527 2.443322 0.000000 7.637744 5.347276 5.540965 6.814123 6.556962 6.504110 4.374348 2.851131 5.197201 2.454556 2.449262 1.415041 1.413712 0.000000 3.611682 2.862521 1.296770 1.448303 1.397360 2.519910 3.662531 4.161004 2.413693 3.955522 5.374952 5.043813 6.224125 6.087133 0.000000 5.909362 4.512426 2.586431 4.796475 4.859733 4.928093 1.106320 2.176168 2.153147 2.845464 3.314535 4.192196 4.528037 4.883260 3.871787 0.000000 7.290666 5.747602 3.408210 5.773479 5.081686 6.182088 1.106712 2.159495 2.170855 3.459447 2.619937 4.617650 4.031708 4.851939 4.531793 1.783797 0.000000 6.094674 5.117051 2.100438 4.227493 3.327822 5.072930 2.174048 3.493517 1.110894 4.275591 4.409967 5.600779 5.708308 6.213697 2.929315 2.564486 2.365333 0.000000 6.055449 4.609442 2.177869 4.060856 2.675469 4.840864 2.184911 2.726232 1.115804 3.390129 3.475523 4.481693 4.551590 4.976754 2.634604 3.070070 2.601210 1.794885 0.000000 4.480026 2.380597 2.655053 3.780744 4.339946 3.369922 2.767925 2.180451 3.116348 1.094799 3.435814 2.175874 3.921694 3.444079 3.314060 2.762380 3.827040 4.130994 3.495152 0.000000 8.552270 6.573461 4.981328 7.105543 6.212909 7.338479 2.753566 2.179340 3.825870 3.437497 1.097833 3.915041 2.177434 3.441386 5.882339 3.568669 2.355339 4.376629 3.648162 4.344842 0.000000 5.916324 3.677298 4.984132 5.604338 6.016120 4.939416 4.732951 3.447895 5.250835 2.172408 3.913231 1.096031 3.438783 2.181510 5.320645 4.936327 5.585114 6.341999 5.238497 2.496617 5.011048 0.000000 9.390408 7.151357 6.533579 8.226988 7.483561 8.184304 4.732687 3.455212 5.706756 3.923243 2.179261 3.439318 1.096340 2.180629 7.210886 5.438023 4.708573 6.510961 5.346072 5.018022 2.503739 4.348773 0.000000 8.318657 6.029468 6.544553 7.632867 7.411800 7.234705 5.470471 3.947248 6.258785 3.447897 3.444072 2.183697 2.181829 1.096123 6.998393 5.959190 5.926897 7.286803 5.981234 4.348993 4.347866 2.517508 2.515390 0.000000 2.332340 3.173413 3.076898 1.025439 2.780622 2.025851 5.569404 6.101632 4.416875 5.636700 7.403267 6.614126 8.176089 7.832854 2.161990 5.478052 6.466183 4.681568 4.771110 4.739287 7.968973 6.604879 9.206497 8.657881 0.000000 5.550504 4.706173 2.739747 3.280571 1.017704 4.486637 4.183523 4.685429 2.716790 4.900778 5.501255 5.852329 6.368041 6.526321 2.098502 4.819245 4.683343 2.950236 2.172841 4.678019 5.752546 6.326431 7.160161 7.408047 3.713451 0.000000 4.561382 4.064382 3.300121 2.486989 1.018242 3.651470 5.296122 5.551542 3.927271 5.314177 6.494203 6.077272 7.136392 6.952752 2.096956 5.763316 6.023637 4.345241 3.556838 4.868265 6.971928 6.253973 8.003291 7.708887 2.834780 1.749915 0.000000 0.9695989 0.3333178 0.2779487 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5984 LenP2D= 20017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.94D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -718.072595565104 -717.490966738530 0.581628826574 -718.113945510977 -0.622978772447 -716.249937542181 1.864007968796 -718.380019220673 -2.130081678492 -718.422167074733 -0.042147854061 -718.544000172630 -0.121833097897 -718.557932575939 -0.013932403308 -718.562044424021 -0.004111848082 -718.562253196849 -0.000208772828 -718.562266952516 -0.000013755667 -718.562270621210 -0.000003668694 -718.562220326857 0.000050294353 -718.562220218711 0.000000108146 -718.562220771823 -0.000000553112 -718.562220810578 -0.000000038755 -718.562220878054 -0.000000067476 -718.562220889942 -0.000000011888 -718.562220890331 -0.000000000389 -718.562220890365 -0.000000000034 -718.562220890376 -0.000000000010 -718.562220890 21 7.163999476453e+02 -3.612781809890e+03 1.210804021266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 2818572288 MDV= 2702552496 LenX= 2702552496 LenY= 2702521779 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.00338546e-01 2.49568324e+00 1.03025120e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.063968081 -0.047418356 0.016532525 -0.046253893 -0.013684961 -0.027932604 0.008572099 -0.010066081 -0.000762778 -0.005648991 0.027560340 0.005930863 0.012148956 0.015484758 0.011137141 -0.002553605 0.013515957 0.003169747 -0.006992411 -0.000333298 -0.006489138 0.015872515 0.024234442 -0.015951117 0.000849992 -0.002747919 -0.002677041 0.003370719 -0.016558139 -0.006275492 -0.010094122 0.003072045 0.011012718 0.002448826 -0.011365140 -0.003073526 -0.009042913 0.002721212 0.009985053 -0.007263431 -0.009723997 0.006354680 -0.026757462 0.017135154 -0.007698165 0.005362782 -0.001325654 -0.003452631 -0.002451846 0.007056036 0.001470931 0.004532764 0.011535326 -0.003935482 -0.004284008 0.005837871 0.009485457 0.005520876 0.001645906 -0.002600193 -0.000535873 0.007572253 0.000114736 0.001311064 -0.006407438 -0.001507707 -0.005323138 0.001180438 0.004699006 -0.003841314 -0.005076192 0.003012936 0.007597624 -0.016067661 -0.001417342 -0.003602501 -0.001710734 -0.002235837 0.003089208 0.003933833 0.003103259 0.063968081 0.013971121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -718.590233009523 -718.590438559103 -0.000205549580 -718.590424787896 0.000013771207 -718.590440600788 -0.000015812892 -718.590603088629 -0.000162487841 -718.590600568099 0.000002520531 -718.590603576753 -0.000003008654 -718.590603467196 0.000000109557 -718.590603641470 -0.000000174274 -718.590603660902 -0.000000019432 -718.590603661729 -0.000000000827 -718.590603661855 -0.000000000126 -718.590603661858 -0.000000000002 -718.590603662 13 7.152800905057e+02 -3.583909185473e+03 1.197007121516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 2818572288 MDV= 2702552496 LenX= 2702552496 LenY= 2702521779 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804975 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13277 0.85881 0.99270 0.91805 1.00769 1.23277 1.04775 0.28319 0.39253 0.35486 1.13275 0.85879 0.99242 0.92100 0.92624 1.24219 1.12700 0.20897 0.38545 0.38544 1.15972 0.83040 0.88081 0.72532 0.90301 0.96209 1.06565 0.02412 0.21438 0.27082 1.15927 0.83099 0.83659 0.73610 0.99588 0.86793 1.19774 0.18036 0.08963 0.44294 1.15910 0.83137 0.82243 0.73036 1.11498 1.04873 0.97961 0.42495 0.30292 0.22274 1.15971 0.83067 0.91410 0.52415 0.96681 0.94698 0.98163 0.07965 0.18508 0.25726 1.17426 0.81415 0.72345 0.68109 0.87792 0.89675 0.90166 0.11962 0.17222 0.18029 1.17443 0.81400 0.75676 0.39243 0.88711 0.89538 0.79069 -0.13544 -0.15765 0.11194 1.17435 0.81423 0.73480 0.64937 0.83793 0.86431 0.92667 0.07677 0.15484 0.19574 1.17439 0.81397 0.75360 0.57447 0.92548 0.89303 0.79403 0.20930 0.03866 0.20861 1.17441 0.81406 0.75201 0.54763 0.89022 0.91388 0.80363 0.11323 0.21717 0.21806 1.17442 0.81412 0.75581 0.52549 0.88831 0.92258 0.79124 0.02545 0.15899 0.18294 1.17442 0.81416 0.75543 0.51559 0.90511 0.89895 0.79848 0.16846 -0.01094 0.20409 1.17442 0.81418 0.75453 0.53293 0.89260 0.90732 0.80261 0.06700 0.08445 0.22169 1.17438 0.81458 0.77861 0.20545 0.86089 0.82319 0.85480 0.04062 0.09050 0.11502 0.50825 0.25443 0.51412 0.29084 0.51146 0.25665 0.51206 0.29779 0.51061 0.19730 0.51727 0.25624 0.51581 0.25248 0.51669 0.26226 0.51633 0.25892 0.48250 0.17516 0.49114 0.17290 0.48837 0.17928 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.221140 -0.180241 -0.036329 -0.337425 -0.637179 0.153944 -0.541418 0.470351 -0.429020 -0.385541 -0.444296 -0.239348 -0.223751 -0.251716 0.241966 0.237323 0.195034 0.231893 0.190152 0.292086 0.226492 0.231709 0.221046 0.224751 0.342340 0.335963 0.332352 0.00000 4.26763178e-01 2.18277627e+00 1.38519779e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0847 5.5481 3.5208 6.6599 -82.6155 -83.8054 -86.2576 11.0502 7.4054 -0.7044 1.6107 0.4207 -2.0314 11.0502 7.4054 -0.7044 1.7035 3.0793 23.2820 -25.2082 37.4219 47.7217 12.0609 2.1081 19.6645 6.1864 -3424.2582 -1096.7906 -371.7400 175.0683 114.9298 83.8998 1.3191 157.8225 37.7943 -837.9943 -656.2934 -239.0598 -46.1481 60.9016 39.3646 0 -718.5906037 8.856E-9 1.699E-5 1.1974925,0.3128086,-1.5103011,8.2155729,5.5057137,-0.5236813 C01 [X(C9H12N4O2)] 0.4267632 2.1827763 1.3851978 @ 0.000032678 -0.000012729 -0.000012268 -0.000009307 0.000000349 -0.000006226 0.000010680 0.000009360 -0.000007319 0.000006339 -0.000063044 -0.000071755 -0.000021464 -0.000013824 0.000008406 -0.000015239 0.000070290 0.000049935 0.000001266 0.000012541 0.000006988 0.000018900 -0.000013490 -0.000011716 -0.000001969 -0.000010262 -0.000003141 -0.000009999 -0.000005864 -0.000005848 -0.000006765 -0.000001752 0.000010848 -0.000004527 -0.000000246 -0.000001145 0.000001452 0.000002776 0.000001519 0.000003336 -0.000006554 -0.000003065 -0.000017839 0.000020253 0.000036930 0.000004618 -0.000000514 0.000002608 -0.000003664 -0.000002782 0.000001140 -0.000001812 0.000003406 0.000004959 0.000000360 0.000007046 0.000004674 0.000004470 0.000006617 0.000002652 -0.000001434 -0.000000521 0.000000517 0.000001868 -0.000001186 -0.000002046 -0.000000140 -0.000002615 -0.000000855 0.000002584 -0.000005127 -0.000002603 -0.000005923 0.000005857 0.000006439 0.000005662 -0.000002552 -0.000002802 0.000005870 0.000004564 -0.000006828 196.12189999999993 AuxInfo=1/0/N:14,12,13,10,11,7,9,8,15,5,3,4,6,1,2/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.2,14.1,15.1/rA:27O1O1N2NNNCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s2s4;;s7;s3s7;s8;s8;s10;s11;s12s13;s3s4s5;s7;s7;s9;s9;s10;s11;s12;s13;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000145854 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.12189999999993 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,9,8,15,5,3,4,6,1,2/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.2,14.1,15.1/rA:27O1O1N2NNNCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s2s4;;s7;s3s7;s8;s8;s10;s11;s12s13;s3s4s5;s7;s7;s9;s9;s10;s11;s12;s13;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13272.inp" -scrdir="/scratch/" chk=000145854-Freq.chk nprocshared=4 mem=3GB #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 000145854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000117 0.000032 0.164029 0.032949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036032e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.0313237114 174 408 174 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12189999999993 AuxInfo=1/0/N:14,12,13,10,11,7,9,8,15,5,3,4,6,1,2/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.2,14.1,15.1/rA:27O1O1N2NNNCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s2s4;;s7;s3s7;s8;s8;s10;s11;s12s13;s3s4s5;s7;s7;s9;s9;s10;s11;s12;s13;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296926 0.000000 4.103478 3.040365 0.000000 2.281656 2.321078 2.378135 0.000000 4.589378 3.920096 2.441603 2.330757 0.000000 1.291003 1.277889 3.005211 1.420140 3.570205 0.000000 6.240435 4.645099 2.498383 4.815039 4.391624 5.119207 0.000000 6.426583 4.431965 3.227297 5.189383 4.820796 5.237904 1.523279 0.000000 5.571769 4.268023 1.477596 3.752126 2.959092 4.432373 1.552957 2.579137 0.000000 5.536204 3.362715 3.244488 4.654263 4.761283 4.383131 2.561938 1.420529 3.224130 0.000000 7.775619 5.691212 4.527503 6.478713 5.807522 6.563178 2.554341 1.419022 3.626494 2.441689 0.000000 6.254486 3.970493 4.537688 5.598644 5.698008 5.157731 3.860075 2.459879 4.526427 1.412705 2.817228 0.000000 8.306086 6.074278 5.532893 7.191423 6.601732 7.107929 3.859979 2.465623 4.826072 2.826926 1.414526 2.443322 0.000000 7.637744 5.347276 5.540965 6.814123 6.556962 6.504109 4.374348 2.851131 5.197201 2.454555 2.449262 1.415041 1.413713 0.000000 3.611683 2.862521 1.296770 1.448303 1.397359 2.519910 3.662531 4.161004 2.413694 3.955523 5.374953 5.043814 6.224125 6.087134 0.000000 5.909362 4.512426 2.586431 4.796474 4.859733 4.928093 1.106320 2.176168 2.153146 2.845464 3.314535 4.192197 4.528038 4.883260 3.871787 0.000000 7.290666 5.747602 3.408210 5.773479 5.081686 6.182088 1.106711 2.159495 2.170854 3.459447 2.619937 4.617650 4.031708 4.851939 4.531793 1.783796 0.000000 6.094674 5.117051 2.100438 4.227494 3.327822 5.072930 2.174049 3.493517 1.110894 4.275592 4.409968 5.600779 5.708308 6.213697 2.929315 2.564486 2.365333 0.000000 6.055450 4.609442 2.177869 4.060856 2.675470 4.840864 2.184911 2.726231 1.115804 3.390129 3.475523 4.481693 4.551590 4.976754 2.634605 3.070070 2.601211 1.794885 0.000000 4.480027 2.380598 2.655054 3.780745 4.339946 3.369922 2.767925 2.180451 3.116347 1.094799 3.435814 2.175874 3.921694 3.444079 3.314060 2.762380 3.827039 4.130994 3.495152 0.000000 8.552270 6.573462 4.981329 7.105544 6.212909 7.338480 2.753566 2.179340 3.825870 3.437498 1.097833 3.915042 2.177433 3.441387 5.882340 3.568670 2.355340 4.376629 3.648162 4.344842 0.000000 5.916324 3.677298 4.984132 5.604338 6.016119 4.939415 4.732951 3.447895 5.250834 2.172408 3.913232 1.096031 3.438784 2.181510 5.320645 4.936327 5.585114 6.342000 5.238496 2.496617 5.011049 0.000000 9.390408 7.151358 6.533579 8.226988 7.483561 8.184304 4.732687 3.455212 5.706756 3.923242 2.179261 3.439318 1.096339 2.180629 7.210887 5.438024 4.708573 6.510961 5.346072 5.018022 2.503739 4.348773 0.000000 8.318657 6.029468 6.544554 7.632867 7.411800 7.234704 5.470471 3.947249 6.258785 3.447897 3.444072 2.183697 2.181830 1.096123 6.998393 5.959190 5.926897 7.286803 5.981234 4.348993 4.347866 2.517508 2.515389 0.000000 2.332340 3.173412 3.076897 1.025438 2.780621 2.025850 5.569404 6.101631 4.416875 5.636700 7.403267 6.614126 8.176088 7.832854 2.161989 5.478052 6.466183 4.681568 4.771110 4.739287 7.968973 6.604879 9.206496 8.657880 0.000000 5.550505 4.706173 2.739747 3.280571 1.017704 4.486637 4.183523 4.685429 2.716791 4.900778 5.501255 5.852329 6.368040 6.526320 2.098502 4.819244 4.683343 2.950235 2.172841 4.678018 5.752546 6.326431 7.160161 7.408047 3.713451 0.000000 4.561383 4.064382 3.300122 2.486988 1.018243 3.651469 5.296122 5.551542 3.927272 5.314177 6.494203 6.077273 7.136392 6.952751 2.096956 5.763316 6.023638 4.345241 3.556839 4.868266 6.971929 6.253973 8.003291 7.708887 2.834780 1.749916 0.000000 C9H12N4O2 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 0 196.12189999999993 AuxInfo=1/0/N:14,12,13,10,11,7,9,8,15,5,3,4,6,1,2/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.2,14.1,15.1/rA:27O1O1N2NNNCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s2s4;;s7;s3s7;s8;s8;s10;s11;s12s13;s3s4s5;s7;s7;s9;s9;s10;s11;s12;s13;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9695987 0.3333177 0.2779487 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= 6555 NPrTT= 33762 LenC2= 5984 LenP2D= 20017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.94D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -718.130693640923 -717.612467533827 0.518226107096 -718.387671288452 -0.775203754625 -718.468123880465 -0.080452592013 -718.475391455638 -0.007267575173 -718.564192664634 -0.088801208996 -718.588092427246 -0.023899762612 -718.590257148510 -0.002164721264 -718.590529136308 -0.000271987798 -718.590543944949 -0.000014808641 -718.590546855893 -0.000002910944 -718.590606391490 -0.000059535597 -718.590605850888 0.000000540601 -718.590606510868 -0.000000659979 -718.590606665806 -0.000000154939 -718.590606695062 -0.000000029256 -718.590606697726 -0.000000002664 -718.590606697986 -0.000000000260 -718.590606698018 -0.000000000033 -718.590606698023 -0.000000000005 -718.590606698 20 7.152801250117e+02 -3.583909231451e+03 1.197007176030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595592. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 3.39D+02 9.19D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 4.28D+02 7.85D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 1.33D+00 1.80D-01. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 1.31D-03 7.07D-03. 58 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 2.00D-07 4.34D-05. 6 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 1.61D-11 5.04D-07. 3 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 1.82D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 391 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.650 -6.828 139.172 -8.414 -5.019 92.227 327.505 -20.069 269.926 -25.379 -10.850 178.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1238S 2017-07-21T11:25:40.000+02:00 -18.80497 -18.80185 -14.24236 -14.08600 -14.04338 -13.99868 -10.03097 -9.93976 -9.90392 -9.89891 -9.89671 -9.89529 -9.89484 -9.89266 -9.88528 -1.13273 -0.96946 -0.93122 -0.86003 -0.82266 -0.76566 -0.71070 -0.67066 -0.66071 -0.64256 -0.58609 -0.55453 -0.53355 -0.52600 -0.51156 -0.50285 -0.49775 -0.47528 -0.45121 -0.44854 -0.43344 -0.41684 -0.39327 -0.38981 -0.36004 -0.35630 -0.35463 -0.33009 -0.32755 -0.30438 -0.28729 -0.28513 -0.27601 -0.27191 -0.26827 -0.24362 -0.22496 -0.22113 -0.21339 -0.20672 -0.11469 -0.04230 -0.02616 -0.02556 0.01775 0.04028 0.06628 0.08792 0.09704 0.10396 0.11011 0.11460 0.12822 0.13722 0.14379 0.14720 0.15577 0.16284 0.16921 0.17663 0.18792 0.19345 0.20330 0.21690 0.22651 0.24216 0.25584 0.26108 0.27714 0.29267 0.29438 0.29775 0.31019 0.32988 0.33858 0.34353 0.35785 0.36129 0.36163 0.37442 0.37781 0.38135 0.39736 0.40552 0.41403 0.42027 0.42549 0.42629 0.44301 0.44869 0.45542 0.47119 0.47837 0.49099 0.50003 0.50986 0.51787 0.53852 0.54760 0.57038 0.59224 0.60493 0.61749 0.62834 0.63389 0.64937 0.65891 0.66842 0.68731 0.72645 0.73170 0.74367 0.75405 0.78278 0.79509 0.81648 0.83758 0.85990 0.88173 0.90228 0.92125 0.93098 0.94397 0.96532 0.98570 1.00204 1.03128 1.05809 1.07977 1.09716 1.12030 1.14484 1.17248 1.17926 1.20108 1.26966 1.29024 1.35616 1.38748 1.40870 1.43498 1.53092 1.59789 1.79476 22.32108 22.37615 22.52714 22.57483 22.57834 22.65343 22.68072 22.69341 22.79570 31.18062 31.38586 31.46151 31.52867 41.45256 41.56871 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.221138 -0.180238 -0.036342 -0.337477 -0.637151 0.153921 -0.541439 0.470283 -0.429072 -0.385705 -0.444200 -0.239251 -0.223801 -0.251730 0.242089 0.237336 0.195048 0.231906 0.190152 0.292181 0.226467 0.231683 0.221077 0.224758 0.342343 0.335953 0.332346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N N C C C C C C C C C -0.221138 -0.180238 -0.036342 0.004866 0.031148 0.153921 -0.109055 0.470283 -0.007013 -0.093524 -0.217733 -0.007568 -0.002724 -0.026972 0.242089 0.00000 2.29847510e-01 2.17502330e+00 1.44269598e+00 1.70650140e+02 -6.82837376e+00 1.39172372e+02 -8.41446297e+00 -5.01939383e+00 9.22270182e+01 -9.0464 -7.6999 -0.0003 0.0002 0.0005 1.3848 10.0092 25.6041 30.0101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.7641 25.4051 29.8627 60.7734 72.2416 107.5600 132.9590 215.2875 240.6419 257.7268 303.7829 379.0965 401.5076 406.3822 420.9339 456.8032 473.5410 490.8392 533.7494 562.1792 600.1183 616.8490 632.4027 675.7105 708.5035 721.4521 751.7781 767.1857 818.2738 859.0679 919.6140 925.9925 939.3260 975.7120 980.1319 990.3642 1000.5837 1025.7256 1028.4096 1044.3892 1085.7527 1124.6594 1169.7536 1175.6520 1184.0286 1191.6669 1213.2200 1239.4027 1279.2469 1322.8920 1325.7535 1337.4865 1353.1815 1382.7552 1438.4852 1443.2178 1458.9382 1484.7138 1501.8197 1591.6496 1608.2525 1613.3497 1675.8015 2898.1820 2973.6231 2997.7504 3052.8521 3108.9469 3124.0610 3137.5287 3152.9920 3165.2550 3514.1891 3537.5217 3682.8053 5.8818 4.3644 5.1344 5.1913 7.1386 7.2364 3.5604 5.0008 2.9280 4.4596 2.3660 2.5919 2.6344 2.8625 2.1779 2.9753 1.1820 4.1407 1.1888 3.0711 4.7623 6.1377 4.3755 13.2411 1.8330 5.8728 3.4593 1.8629 3.2098 1.2487 1.5551 3.3216 2.2284 3.1699 1.3811 5.3483 1.3485 2.4347 2.3012 2.1337 1.6050 2.9953 1.0903 4.4251 1.2629 1.2133 1.9404 1.1944 2.3588 2.8091 1.5362 1.3403 1.3459 6.3838 1.6878 1.2412 1.1330 2.2961 2.7555 5.9665 1.1852 5.9878 6.9408 1.0627 1.0890 1.0660 1.1020 1.0867 1.0871 1.0927 1.0962 1.0993 1.0777 1.0448 1.1039 0.0001 0.0017 0.0027 0.0113 0.0220 0.0493 0.0371 0.1366 0.0999 0.1745 0.1286 0.2195 0.2502 0.2785 0.2274 0.3658 0.1562 0.5878 0.1995 0.5719 1.0105 1.3760 1.0310 3.5620 0.5421 1.8010 1.1519 0.6460 1.2663 0.5429 0.7748 1.6781 1.1584 1.7780 0.7817 3.0907 0.7954 1.5093 1.4339 1.3712 1.1148 2.2322 0.8790 3.6035 1.0432 1.0152 1.6827 1.0810 2.2743 2.8965 1.5908 1.4127 1.4520 7.1915 2.0576 1.5232 1.4209 2.9821 3.6618 8.9056 1.8062 9.1828 11.4843 5.2590 5.6735 5.6439 6.0512 6.1887 6.2512 6.3374 6.4207 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