Gaussian 09 GINC-KIMIK2065 CBGUSER 000095842 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.09649999999993 0 1 AuxInfo=1/0/N:12,13,9,8,11,10,6,5,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,12.1,13.1/rA:20O1O1NNN2N2NC3C3C3C3CCHHHHHHH/rB:;;;;;s5s6;s3s5;s6s8;s1s3s4;s2s4s9;s3;s4;s12;s12;s12;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10405.inp" -scrdir="/scratch/" chk=000095842.chk nprocshared=4 mem=3GB #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 000095842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 12 12 12 13 13 13 10 11 8 10 12 10 11 13 7 8 7 9 20 9 11 14 15 16 17 18 19 1.2366 1.2265 1.3911 1.4165 1.4588 1.4424 1.4186 1.4592 1.3451 1.3386 1.3446 1.335 1.0139 1.3988 1.4332 1.0943 1.0929 1.0944 1.0947 1.0925 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 10 11 7 7 5 5 6 3 3 5 6 6 8 1 1 3 2 2 4 3 3 3 14 14 15 4 4 4 17 17 18 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 12 12 11 13 13 8 9 6 20 20 5 9 9 8 11 11 3 4 4 4 9 9 14 15 16 15 16 16 17 18 19 18 19 19 119.4197 120.2888 120.2915 127.3474 115.488 117.1646 101.0014 100.5201 118.5355 120.7283 120.7362 128.5768 122.0001 109.4231 110.5198 125.9256 123.5546 122.2864 121.686 116.0276 126.1695 122.1798 111.6506 108.9895 111.6146 108.9852 108.7433 109.7532 108.7386 108.762 112.4331 108.7358 109.2431 108.3356 109.2459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 12 8 8 12 12 8 8 8 10 10 10 11 11 13 13 10 10 13 13 10 10 10 11 11 11 8 8 7 7 9 9 7 7 3 3 5 5 6 6 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 8 8 7 7 9 9 9 9 9 9 11 11 11 11 5 9 5 9 1 4 1 4 14 15 16 14 15 16 1 3 1 3 2 9 2 9 17 18 19 17 18 19 6 20 3 9 5 20 8 11 6 11 6 11 2 4 2 4 179.9852 0.0196 -0.0201 -179.9857 -179.9367 0.0209 0.0686 -179.9739 -59.8477 -179.9719 59.9127 120.147 0.0228 -120.0926 179.8826 -0.0752 -0.0339 -179.9917 -179.8443 0.0774 0.071 179.9927 -58.655 -179.7734 59.1227 121.4196 0.3012 -120.8027 -0.023 -179.9991 -179.9434 0.0257 0.0096 179.9857 0.0082 179.9702 179.9485 -0.0146 -0.023 -179.9861 -0.0624 -179.9877 179.895 -0.0303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4047 LenP2D= 14403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.58D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00908 0.00914 0.01172 0.01258 0.01331 0.01375 0.01555 0.01618 0.01944 0.01977 0.02025 0.02112 0.02237 0.07528 0.07617 0.07765 0.07772 0.14784 0.15987 0.16000 0.16000 0.16000 0.16002 0.16555 0.22528 0.24799 0.24980 0.25000 0.25000 0.25000 0.25000 0.26417 0.33051 0.34242 0.34275 0.34313 0.34359 0.34493 0.34619 0.36044 0.37087 0.37151 0.38504 0.39991 0.41652 0.43390 0.45387 0.46096 0.50326 0.51273 0.55590 0.66458 0.85696 0.91377 RFO step: Lambda=-2.67787427D-05 EMin= 9.08111411D-03 1 2 3 0.00149469 0.00000198 0.00000000 0.00000144 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.38128 2.37887 2.60902 2.67694 2.78892 2.70098 2.72202 2.80175 2.62114 2.58940 2.58118 2.59871 1.92433 2.69781 2.76591 2.08532 2.07854 2.08532 2.08267 2.07850 2.08279 2.08313 2.10793 2.09213 2.23031 2.00109 2.05178 1.75975 1.77757 2.05530 2.11032 2.11756 2.20923 2.14758 1.92638 1.90578 2.25089 2.12651 2.12735 2.11677 2.03907 2.13019 2.21323 1.93977 1.92173 1.87877 1.92178 1.92082 1.90007 1.92075 1.92115 1.87399 1.92149 1.92889 1.89028 1.92833 3.14155 0.00000 0.00006 -3.14149 -3.14150 0.00030 -0.00001 -3.14139 -1.04730 -3.14129 1.04794 2.09440 0.00041 -2.09354 3.14107 -0.00073 0.00003 3.14142 -3.14100 0.00072 0.00002 -3.14144 -1.03738 -3.13792 1.04521 2.10471 0.00417 -2.09589 0.00002 -3.14151 -3.14157 -0.00001 -0.00001 3.14152 0.00000 3.14152 3.14156 0.00004 0.00001 -3.14151 -0.00013 3.14132 3.14138 -0.00036 0.00027 -0.00104 -0.00032 0.00066 0.00036 -0.00112 0.00041 0.00064 0.00029 0.00019 -0.00153 -0.00064 -0.00006 -0.00083 -0.00112 -0.00017 -0.00030 -0.00016 -0.00014 -0.00032 -0.00014 -0.00013 0.00000 0.00013 -0.00021 0.00057 -0.00036 -0.00057 0.00058 0.00001 -0.00021 0.00020 -0.00029 -0.00001 0.00030 -0.00033 0.00010 0.00022 -0.00013 0.00017 -0.00004 -0.00021 0.00004 0.00017 -0.00005 -0.00003 -0.00006 0.00005 0.00004 0.00005 -0.00007 0.00004 -0.00008 0.00001 0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00018 -0.00015 0.00002 0.00005 -0.00059 0.00031 0.00018 0.00036 0.00038 -0.00036 0.00019 0.00006 -0.00070 -0.00102 -0.00019 -0.00010 -0.00019 -0.00023 -0.00005 -0.00023 -0.00011 0.00017 -0.00006 -0.00005 0.00025 -0.00019 0.00099 0.00122 -0.00156 0.00066 0.00090 0.00006 0.00029 -0.00035 -0.00030 0.00042 -0.00012 -0.00007 0.00027 -0.00020 0.00031 -0.00050 0.00019 -0.00044 0.00017 -0.00045 0.00029 0.00014 0.00029 -0.00071 0.00064 -0.00072 0.00024 0.00029 0.00024 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00004 -0.00001 0.00019 -0.00001 -0.00021 0.00020 0.00000 -0.00020 0.00005 0.00002 0.00002 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00026 -0.00002 -0.00029 0.00023 -0.00005 -0.00032 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00063 -0.00085 -0.00089 0.00176 0.00130 -0.00324 0.00131 0.00219 0.00112 0.00057 -0.00294 -0.00113 -0.00014 -0.00148 -0.00274 -0.00040 -0.00085 -0.00040 -0.00033 -0.00094 -0.00034 -0.00042 0.00000 0.00042 -0.00071 0.00236 -0.00164 -0.00279 0.00092 0.00117 -0.00198 0.00081 -0.00191 -0.00016 0.00206 -0.00136 0.00081 0.00055 -0.00082 0.00054 0.00028 -0.00140 0.00094 0.00046 -0.00022 -0.00071 -0.00023 0.00051 0.00012 0.00053 -0.00023 -0.00054 -0.00027 0.00021 0.00056 0.00026 0.00004 0.00005 0.00007 0.00008 0.00038 -0.00026 0.00035 -0.00029 0.00000 -0.00005 -0.00013 0.00003 -0.00002 -0.00010 -0.00014 0.00049 -0.00035 0.00028 -0.00023 -0.00044 0.00000 -0.00022 -0.00045 -0.00025 -0.00007 -0.00064 -0.00044 -0.00027 -0.00001 -0.00006 0.00002 0.00001 0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00019 -0.00004 0.00018 0.00078 -0.00103 -0.00105 0.00178 0.00134 -0.00383 0.00162 0.00237 0.00147 0.00095 -0.00329 -0.00093 -0.00008 -0.00218 -0.00376 -0.00059 -0.00095 -0.00059 -0.00056 -0.00099 -0.00057 -0.00053 0.00017 0.00036 -0.00077 0.00260 -0.00183 -0.00181 0.00214 -0.00039 -0.00132 0.00171 -0.00184 0.00013 0.00171 -0.00166 0.00123 0.00043 -0.00089 0.00081 0.00009 -0.00108 0.00044 0.00065 -0.00066 -0.00055 -0.00067 0.00080 0.00026 0.00082 -0.00094 0.00010 -0.00100 0.00046 0.00085 0.00050 0.00003 0.00004 0.00007 0.00007 0.00035 -0.00026 0.00031 -0.00029 0.00019 -0.00006 -0.00034 0.00022 -0.00003 -0.00030 -0.00008 0.00052 -0.00034 0.00026 -0.00027 -0.00047 -0.00001 -0.00021 -0.00019 -0.00027 -0.00036 -0.00042 -0.00049 -0.00058 -0.00001 -0.00006 0.00001 0.00001 0.00001 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00019 -0.00001 0.00020 2.38207 2.37784 2.60797 2.67872 2.79026 2.69715 2.72363 2.80412 2.62261 2.59035 2.57789 2.59777 1.92425 2.69563 2.76215 2.08473 2.07760 2.08473 2.08211 2.07751 2.08222 2.08260 2.10809 2.09249 2.22955 2.00369 2.04994 1.75795 1.77971 2.05491 2.10900 2.11927 2.20738 2.14771 1.92809 1.90412 2.25212 2.12695 2.12645 2.11758 2.03915 2.12911 2.21366 1.94042 1.92106 1.87822 1.92111 1.92161 1.90033 1.92158 1.92021 1.87409 1.92049 1.92934 1.89112 1.92883 3.14158 0.00003 0.00013 -3.14142 -3.14115 0.00005 0.00031 3.14150 -1.04711 -3.14136 1.04760 2.09462 0.00038 -2.09385 3.14099 -0.00021 -0.00030 -3.14150 -3.14127 0.00025 0.00001 3.14154 -1.03757 -3.13819 1.04485 2.10429 0.00368 -2.09648 0.00001 -3.14157 -3.14156 -0.00001 -0.00001 3.14157 0.00000 3.14153 3.14156 0.00003 0.00000 -3.14153 -0.00015 3.14152 3.14137 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001528 0.000324 0.005677 0.001495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.556888e-05 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 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 12 12 12 13 13 13 10 11 8 10 12 10 11 13 7 8 7 9 20 9 11 14 15 16 17 18 19 1.2601 1.2588 1.3806 1.4166 1.4758 1.4293 1.4404 1.4826 1.387 1.3702 1.3659 1.3752 1.0183 1.4276 1.4637 1.1035 1.0999 1.1035 1.1021 1.0999 1.1022 -DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = -0.0011|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0015|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001 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 8 8 10 10 10 11 7 7 5 5 6 3 3 5 6 6 8 1 1 3 2 2 4 3 3 3 14 14 15 4 4 4 17 17 18 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 12 12 11 13 13 8 9 6 20 20 5 9 9 8 11 11 3 4 4 4 9 9 14 15 16 15 16 16 17 18 19 18 19 19 119.3543 120.7753 119.8704 127.7876 114.6542 117.5582 100.8265 101.8472 117.7599 120.9126 121.3275 126.5794 123.0474 110.3732 109.1932 128.9665 121.8403 121.8881 121.2821 116.8299 122.051 126.8085 111.1405 110.1068 107.6454 110.1101 110.0546 108.8659 110.0511 110.0738 107.3719 110.0932 110.5171 108.3048 110.4853 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 10 12 12 8 8 12 12 8 8 8 10 10 10 11 11 13 13 10 10 13 13 10 10 10 11 11 11 8 8 7 7 9 9 7 7 3 3 5 5 6 6 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 8 8 7 7 9 9 9 9 9 9 11 11 11 5 9 5 9 1 4 1 4 14 15 16 14 15 16 1 3 1 3 2 9 2 9 17 18 19 17 18 19 6 20 3 9 5 20 8 11 6 11 6 11 2 4 2 179.9973 -0.0002 0.0034 -179.9942 -179.9944 0.0174 -0.0004 180.0114 -60.006 -179.9828 60.0427 120.0 0.0233 -119.9512 179.9702 -0.0416 0.002 -180.0098 -179.966 0.0415 0.0014 180.0089 -59.4374 -179.7894 59.8858 120.591 0.2389 -120.0858 0.001 -179.9953 -179.9986 -0.0008 -0.0008 179.9956 0.0002 179.9957 179.9983 0.0024 0.0004 -179.9955 -0.0075 179.9846 179.9876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.09649999999993 AuxInfo=1/0/N:12,13,9,8,11,10,6,5,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,12.1,13.1/rA:20O1O1NNN2N2NC3C3C3C3CCHHHHHHH/rB:;;;;;s5s6;s3s5;s6s8;s1s3s4;s2s4s9;s3;s4;s12;s12;s12;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.701627 0.000000 2.325241 4.154309 0.000000 2.341641 2.360224 2.424878 0.000000 4.771008 4.561693 2.459485 4.056282 0.000000 5.384454 2.869972 3.561604 3.642079 2.311937 0.000000 5.618427 4.118938 3.444221 4.354249 1.345096 1.344564 0.000000 3.565596 3.610242 1.391057 2.734019 1.338587 2.246772 2.070821 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-0.68121 -0.53630 0.00517 0.22907 -0.04487 -0.02942 -0.01934 0.00556 0.00669 0.00650 0.00037 -0.00369 0.04024 -0.06565 0.00525 -0.00651 0.01730 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 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13248 0.85921 0.97272 0.84812 1.10455 1.23606 1.05728 0.25886 0.37483 0.38742 1.13248 0.85918 0.97549 0.84585 1.32063 1.05640 1.01802 0.43309 0.20042 0.35921 1.15910 0.83113 0.82011 0.69189 0.95290 0.97501 1.18516 0.03042 0.08855 0.42135 1.15923 0.83099 0.82714 0.71041 0.98265 0.94956 1.14637 0.10378 0.06834 0.44452 1.15990 0.83009 0.90293 0.77817 0.92684 1.01779 0.93022 0.02788 0.15848 0.28818 1.16004 0.82990 0.91897 0.80175 0.93510 1.02677 0.87530 0.01833 0.13361 0.24839 1.15928 0.83098 0.85668 0.67980 1.02750 0.90218 1.14038 0.20271 0.14188 0.40160 1.17417 0.81407 0.77427 0.23865 0.85973 0.91884 0.86531 -0.03073 0.07101 0.20813 1.17412 0.81388 0.76654 0.37705 0.90011 0.90969 0.88304 -0.00331 0.03881 0.24319 1.17443 0.81442 0.78859 0.14063 0.86407 0.84598 0.80067 0.05533 0.12614 0.15768 1.17440 0.81400 0.79285 0.15626 0.89007 0.88557 0.77209 0.10786 0.05021 0.14923 1.17419 0.81435 0.73597 0.70335 0.99981 0.74433 0.97173 0.19993 0.07128 0.20763 1.17418 0.81435 0.73525 0.69804 0.79512 0.95032 0.97129 0.08537 0.17665 0.21610 0.51286 0.23857 0.50549 0.21814 0.51283 0.23861 0.51166 0.23492 0.50641 0.22053 0.51170 0.23493 0.48892 0.14557 -1.9757 2.9438 -0.0047 3.5453 -67.5260 -84.2414 -73.0662 -7.2652 -0.0150 0.0084 7.4185 -9.2969 1.8783 -7.2652 -0.0150 0.0084 -76.9363 48.7279 0.0150 10.6851 -32.1191 -0.0242 -1.3123 -2.1436 -0.0489 -0.0085 -1213.2682 -1183.3019 -80.4856 -46.1951 -0.1924 10.2153 0.1189 0.0437 -0.0245 -480.4853 -253.2053 -199.6718 -0.0273 -0.0514 4.5342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:12,13,9,8,11,10,6,5,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,12.1,13.1/rA:20O1O1NNN2N2NC3C3C3C3CCHHHHHHH/rB:;;;;;s5s6;s3s5;s6s8;s1s3s4;s2s4s9;s3;s4;s12;s12;s12;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.707843 0.000000 2.341056 4.211324 0.000000 2.345472 2.363060 2.424304 0.000000 4.789836 4.733469 2.457341 4.099071 0.000000 5.464038 3.083296 3.600372 3.732562 2.356788 0.000000 5.688157 4.334914 3.482244 4.440489 1.387049 1.365901 0.000000 3.574952 3.709239 1.380632 2.739424 1.370249 2.284743 2.124967 0.000000 4.113536 2.436154 2.468597 2.395385 2.297329 1.375176 2.127924 1.427621 0.000000 1.260122 3.705464 1.416574 1.429298 3.716715 4.204822 4.488687 2.414601 2.853831 0.000000 3.702154 1.258846 2.953939 1.440430 3.681819 2.562216 3.572217 2.526874 1.463657 2.576963 0.000000 2.825074 5.687132 1.475833 3.788223 2.957113 4.755824 4.271668 2.483823 3.816772 2.503437 4.429717 0.000000 2.715590 2.805335 3.747106 1.482621 5.581592 5.032080 5.872285 4.220057 3.771607 2.451324 2.499817 4.954601 0.000000 3.581149 6.156816 2.124976 4.415896 2.945902 4.922069 4.273915 2.795319 4.151632 3.226892 4.916231 1.103503 5.619638 0.000000 2.312042 6.106259 2.090938 3.943425 4.024359 5.644853 5.298424 3.364682 4.559531 2.521206 4.883745 1.099917 4.843090 1.805540 0.000000 3.580673 6.156681 2.125018 4.415847 2.946462 4.922376 4.274393 2.795614 4.151807 3.226637 4.916176 1.103505 5.619495 1.795258 1.805503 0.000000 2.676071 3.566249 4.058897 2.129430 6.044234 5.673883 6.435933 4.693408 4.397565 2.725599 3.230325 5.111235 1.102103 5.651315 4.860343 5.927492 0.000000 3.795363 2.261013 4.515058 2.093253 6.012153 5.017575 6.055577 4.707166 3.932437 3.363228 2.487841 5.838405 1.099894 6.459777 5.842016 6.460810 1.809452 0.000000 2.682457 3.561166 4.061670 2.129720 6.044701 5.671474 6.434787 4.694038 4.395968 2.729255 3.227464 5.115377 1.102164 5.932013 4.865921 5.654321 1.786729 1.809153 0.000000 6.676924 5.166256 4.425423 5.451170 2.100498 2.085424 1.018310 3.102356 3.106728 5.492730 4.519362 5.056805 6.871291 4.949933 6.123700 4.950499 7.436721 7.007021 7.435383 0.000000 1.1479271 0.8548963 0.4930785 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4042 LenP2D= 14345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.72D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -655.929618828359 -655.022206573984 0.907412254374 -655.676936242778 -0.654729668794 -656.173932132542 -0.496995889764 -656.190201355337 -0.016269222795 -656.222340694912 -0.032139339574 -656.225125436522 -0.002784741611 -656.225452800917 -0.000327364394 -656.225524180070 -0.000071379153 -656.225538982465 -0.000014802396 -656.225540000219 -0.000001017754 -656.225544025175 -0.000004024956 -656.225543811869 0.000000213306 -656.225544250374 -0.000000438504 -656.225544304653 -0.000000054279 -656.225544326938 -0.000000022285 -656.225544329403 -0.000000002465 -656.225544329451 -0.000000000048 -656.225544329473 -0.000000000022 -656.225544329463 0.000000000010 -656.225544329 20 6.542172388951e+02 -3.160553275654e+03 1.036538043937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.77293651e-01 1.15818535e+00 -1.85294824e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.025806360 0.013071884 -0.000021064 0.015457577 -0.049368473 -0.000017818 -0.000633429 -0.009332366 -0.000071877 -0.002085226 0.002890629 -0.000115738 -0.008434590 0.035522580 0.000049905 -0.021264548 -0.015771826 0.000005122 -0.044175284 -0.009812035 -0.000020353 0.034642095 0.012141889 -0.000029664 0.024905859 -0.003762142 -0.000029501 -0.026023671 -0.018766573 0.000042345 -0.005911787 0.030117260 0.000094417 -0.003296889 0.005272814 0.000056925 0.014156122 0.004642275 0.000035852 -0.004285772 0.004342206 -0.003655648 0.005934023 -0.004075729 -0.000000167 -0.004260539 0.004337938 0.003620649 0.005624732 0.000534294 -0.003338639 -0.008239600 -0.003073709 -0.000003456 0.005696075 0.000451288 0.003401030 -0.003611510 0.000637797 -0.000002320 0.049368473 0.014282550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.237968791875 -656.238021013313 -0.000052221437 -656.237989828138 0.000031185175 -656.238037968970 -0.000048140832 -656.238040877506 -0.000002908536 -656.238040999764 -0.000000122258 -656.238041035025 -0.000000035260 -656.238041038951 -0.000000003926 -656.238041039849 -0.000000000898 -656.238041039923 -0.000000000073 -656.238041039925 -0.000000000003 -656.238041039928 -0.000000000003 -656.238041040 12 6.534512814581e+02 -3.139129832442e+03 1.026332064157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 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 -18.763778 -18.763631 -14.133670 -14.086656 -14.080927 -14.074355 -14.072624 -10.059656 -10.037682 -10.009776 -9.973208 -9.948650 -9.933122 -1.051284 -1.001275 -0.973473 -0.919393 -0.875127 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0.50807 0.23811 0.48519 0.14756 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N N C C C C C C H H H H H H H -0.253493 -0.221420 -0.153349 -0.238284 -0.047224 0.028210 -0.347453 0.122032 -0.056230 0.240920 0.211685 -0.607856 -0.595424 0.248568 0.275428 0.248572 0.253904 0.270340 0.253820 0.367253 0.00000 -8.63903429e-01 1.18154033e+00 -3.44224377e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1958 3.0032 -0.0009 3.7203 -67.1288 -85.0362 -73.6207 -7.2465 -0.0027 0.0017 8.1331 -9.7743 1.6412 -7.2465 -0.0027 0.0017 -78.8475 52.2336 0.0040 8.4613 -29.6337 -0.0174 -0.5046 -1.5079 -0.0158 -0.0036 -1226.3551 -1213.9507 -81.6992 -47.3186 -0.0201 21.6360 0.0275 0.0493 -0.0473 -497.9993 -262.3412 -203.1735 -0.0439 -0.0133 6.7789 0 -656.238041 3.686E-9 6.446E-4 6.0467734,-7.2669614,1.220188,-5.3875792,-0.0019714,0.001267 C01 [X(C6H7N5O2)] -0.8639034 1.1815403 -0.0003442 @ 0.000175141 0.000244693 0.000007151 0.000029799 0.001044947 -0.000000974 -0.000824630 0.000035280 0.000006208 0.000209496 0.001908956 0.000021770 -0.000119517 0.000888709 -0.000001521 -0.000032178 0.002041156 0.000000927 0.000553365 -0.002082236 -0.000000824 0.000040464 -0.001277839 0.000000408 0.000790337 -0.000353572 0.000005118 0.000096221 -0.001787016 -0.000022829 -0.001350201 -0.000612990 -0.000014385 0.000099603 0.000690827 0.000001159 0.000602474 -0.000880942 0.000000574 0.000062749 -0.000100030 0.000125027 -0.000270495 -0.000133261 -0.000000862 0.000059848 -0.000101095 -0.000124436 -0.000123759 -0.000029771 0.000081584 0.000063217 0.000318309 0.000001220 -0.000124927 -0.000019963 -0.000086490 0.000062993 0.000205839 0.000001175 174.09649999999993 AuxInfo=1/0/N:12,13,9,8,11,10,6,5,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,12.1,13.1/rA:20O1O1NNN2N2NC3C3C3C3CCHHHHHHH/rB:;;;;;s5s6;s3s5;s6s8;s1s3s4;s2s4s9;s3;s4;s12;s12;s12;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000095842 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H7N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.09649999999993 0 1 AuxInfo=1/0/N:12,13,9,8,11,10,6,5,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,12.1,13.1/rA:20O1O1NNN2N2NC3C3C3C3CCHHHHHHH/rB:;;;;;s5s6;s3s5;s6s8;s1s3s4;s2s4s9;s3;s4;s12;s12;s12;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12404.inp" -scrdir="/scratch/" chk=000095842-Freq.chk nprocshared=8 mem=31GB #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 000095842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 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 (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| 0.002076 0.000649 0.010254 0.002492 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.107373e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 803.1084421520 144 340 144 47 47 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:12,13,9,8,11,10,6,5,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,12.1,13.1/rA:20O1O1NNN2N2NC3C3C3C3CCHHHHHHH/rB:;;;;;s5s6;s3s5;s6s8;s1s3s4;s2s4s9;s3;s4;s12;s12;s12;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.707842 0.000000 2.341055 4.211323 0.000000 2.345472 2.363060 2.424304 0.000000 4.789836 4.733469 2.457342 4.099072 0.000000 5.464037 3.083296 3.600372 3.732563 2.356789 0.000000 5.688157 4.334913 3.482244 4.440489 1.387048 1.365901 0.000000 3.574953 3.709239 1.380633 2.739425 1.370249 2.284743 2.124966 0.000000 4.113535 2.436154 2.468596 2.395386 2.297329 1.375177 2.127924 1.427620 0.000000 1.260122 3.705464 1.416574 1.429298 3.716715 4.204822 4.488686 2.414601 2.853830 0.000000 3.702154 1.258846 2.953939 1.440430 3.681820 2.562216 3.572217 2.526875 1.463658 2.576963 0.000000 2.825075 5.687132 1.475833 3.788224 2.957113 4.755825 4.271667 2.483824 3.816772 2.503437 4.429718 0.000000 2.715590 2.805335 3.747105 1.482620 5.581593 5.032080 5.872284 4.220058 3.771606 2.451324 2.499817 4.954601 0.000000 3.581149 6.156817 2.124977 4.415897 2.945903 4.922070 4.273915 2.795319 4.151632 3.226892 4.916232 1.103503 5.619638 0.000000 2.312042 6.106260 2.090938 3.943425 4.024359 5.644853 5.298424 3.364682 4.559531 2.521206 4.883745 1.099917 4.843091 1.805539 0.000000 3.580672 6.156681 2.125018 4.415847 2.946462 4.922376 4.274392 2.795614 4.151806 3.226637 4.916176 1.103504 5.619495 1.795258 1.805502 0.000000 2.676071 3.566248 4.058896 2.129429 6.044234 5.673883 6.435932 4.693408 4.397564 2.725599 3.230325 5.111235 1.102104 5.651316 4.860343 5.927492 0.000000 3.795363 2.261013 4.515058 2.093253 6.012154 5.017575 6.055577 4.707167 3.932436 3.363229 2.487841 5.838405 1.099894 6.459778 5.842016 6.460810 1.809452 0.000000 2.682457 3.561166 4.061670 2.129720 6.044701 5.671474 6.434787 4.694038 4.395968 2.729255 3.227464 5.115378 1.102164 5.932013 4.865922 5.654321 1.786730 1.809154 0.000000 6.676923 5.166256 4.425423 5.451170 2.100497 2.085424 1.018311 3.102356 3.106728 5.492729 4.519362 5.056805 6.871291 4.949933 6.123700 4.950499 7.436720 7.007021 7.435383 0.000000 C6H7N5O2 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 0 174.09649999999993 AuxInfo=1/0/N:12,13,9,8,11,10,6,5,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2,12.1,13.1/rA:20O1O1NNN2N2NC3C3C3C3CCHHHHHHH/rB:;;;;;s5s6;s3s5;s6s8;s1s3s4;s2s4s9;s3;s4;s12;s12;s12;s13;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;; 1.1479271 0.8548963 0.4930785 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= 4278 NPrTT= 22449 LenC2= 4042 LenP2D= 14345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.72D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -655.939704015224 -654.959913010647 0.979791004577 -655.661238293978 -0.701325283331 -656.193449226657 -0.532210932679 -656.204578651947 -0.011129425290 -656.234319451241 -0.029740799293 -656.237485058391 -0.003165607151 -656.237890307999 -0.000405249607 -656.237982677288 -0.000092369289 -656.238004077125 -0.000021399837 -656.238004991620 -0.000000914495 -656.238046277643 -0.000041286024 -656.238046274391 0.000000003253 -656.238046443858 -0.000000169468 -656.238046502902 -0.000000059043 -656.238046524338 -0.000000021436 -656.238046526233 -0.000000001896 -656.238046526374 -0.000000000140 -656.238046526392 -0.000000000018 -656.238046526397 -0.000000000005 -656.238046526 20 6.534512949271e+02 -3.139129899620e+03 1.026332116015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109310. IVT= 83050 IEndB= 83050 NGot= 4160749568 MDV= 4106164499 LenX= 4106164499 LenY= 4106143322 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032384. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.24D-15 1.59D-09 XBig12= 3.21D+02 1.03D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 1.85D+02 2.08D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 7.83D-01 1.67D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 1.19D-03 5.40D-03. 52 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 4.01D-07 7.69D-05. 15 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 4.01D-11 7.81D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 7.98D-15 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.975 1.992 121.181 0.010 -0.002 51.530 282.022 9.961 273.762 0.017 -0.004 79.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT523.400S 2017-06-20T14:43:21.000+02:00 -18.76377 -18.76363 -14.13367 -14.08665 -14.08093 -14.07435 -14.07262 -10.05965 -10.03768 -10.00977 -9.97321 -9.94866 -9.93312 -1.05129 -1.00127 -0.97347 -0.91939 -0.87513 -0.85372 -0.78960 -0.70338 -0.67237 -0.64820 -0.61280 -0.58268 -0.54698 -0.51201 -0.49328 -0.47288 -0.46168 -0.43599 -0.42115 -0.41951 -0.39742 -0.38428 -0.37023 -0.36545 -0.36269 -0.35733 -0.31953 -0.31354 -0.28256 -0.27730 -0.25538 -0.24776 -0.22889 -0.22881 -0.10689 -0.05583 -0.04161 0.02358 0.05345 0.05787 0.06915 0.08516 0.09522 0.11493 0.12033 0.12675 0.13714 0.15009 0.15636 0.16759 0.16873 0.17894 0.18970 0.20320 0.22349 0.22754 0.23685 0.24862 0.25924 0.27266 0.27319 0.29260 0.30211 0.31388 0.31864 0.33977 0.34413 0.35224 0.36103 0.38719 0.40326 0.40814 0.41270 0.42518 0.45819 0.46995 0.47513 0.49948 0.50325 0.52576 0.54849 0.56364 0.57461 0.58273 0.59658 0.61315 0.63640 0.66798 0.69535 0.72319 0.76839 0.76918 0.79992 0.80679 0.81718 0.83578 0.87189 0.87823 0.90292 0.93783 0.94468 1.00995 1.02926 1.04844 1.05791 1.07442 1.07641 1.12970 1.13764 1.17943 1.23948 1.25487 1.38799 1.41209 1.42783 1.46158 1.65720 1.69140 22.27072 22.38137 22.53484 22.53947 22.56289 22.65277 31.31194 31.44754 31.46866 31.47892 31.50150 41.52989 41.54154 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 O O N N N N N C C C C C C H H H H H H H -0.253523 -0.221373 -0.153429 -0.238226 -0.047161 0.028232 -0.347479 0.122001 -0.056163 0.241108 0.211428 -0.607975 -0.595515 0.248594 0.275487 0.248598 0.253931 0.270360 0.253846 0.367260 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N N C C C C C C -0.253523 -0.221373 -0.153429 -0.238226 -0.047161 0.028232 0.019780 0.122001 -0.056163 0.241108 0.211428 0.164704 0.182622 0.00000 -1.00599078e+00 1.06313317e+00 -3.42672682e-04 1.37975135e+02 1.99170161e+00 1.21181419e+02 9.61944913e-03 -1.70531539e-03 5.15303545e+01 0.0005 0.0006 0.0007 4.7643 7.2268 10.6152 82.8014 109.9022 122.4714 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 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 82.7657 109.8962 122.4535 129.7002 162.2810 190.5431 274.1369 300.4963 311.9394 362.7881 371.1549 391.6708 425.2949 471.2471 533.5135 589.3045 643.6618 662.7095 675.6923 708.0423 768.6475 773.1078 919.1725 924.6833 972.2441 1036.8965 1064.6869 1105.0632 1131.0881 1133.9206 1148.8905 1211.1143 1230.0169 1263.7972 1293.0006 1339.9499 1404.2606 1420.6953 1428.7707 1472.8080 1477.1762 1478.1257 1481.6549 1498.1941 1583.0741 1612.8530 1653.4411 3002.9110 3013.4954 3092.0904 3106.7993 3136.0084 3138.4058 3624.1950 5.2066 3.3623 1.1158 1.1017 3.8279 9.4819 3.5340 5.2981 3.8411 4.7647 8.0373 8.3639 8.7391 9.0161 7.2486 4.4631 8.1540 8.9971 1.4072 8.9721 11.2294 4.9622 5.9140 6.2579 3.8596 3.4324 4.2822 3.9469 1.3067 1.2966 6.1975 3.8989 2.9328 6.0838 6.4889 8.0852 1.4272 1.2278 1.2151 1.2969 1.0462 1.0940 1.0417 2.7180 8.2230 10.8843 10.3015 1.0339 1.0329 1.1028 1.1023 1.1008 1.1025 1.0839 0.0210 0.0239 0.0099 0.0109 0.0594 0.2028 0.1565 0.2819 0.2202 0.3695 0.6523 0.7560 0.9313 1.1797 1.2156 0.9132 1.9904 2.3281 0.3785 2.6501 3.9089 1.7475 2.9439 3.1526 2.1495 2.1743 2.8599 2.8398 0.9849 0.9823 4.8198 3.3695 2.6143 5.7251 6.3918 8.5530 1.6581 1.4601 1.4614 1.6575 1.3451 1.4083 1.3473 3.5945 12.1418 16.6817 16.5931 5.4929 5.5263 6.2125 6.2688 6.3786 6.3981 8.3883 0.5552 7.7500 0.8711 0.4999 2.1544 2.9758 4.8056 0.0121 1.3830 10.2144 0.1271 28.5206 5.2389 13.4374 1.5307 19.1678 9.3885 0.1369 99.9423 27.9761 4.1280 0.4126 7.2301 8.9872 34.4145 99.9723 2.7960 28.4129 0.1523 0.1901 3.0941 38.9929 5.4259 110.1017 103.7378 3.6772 2.6275 21.5684 82.6772 11.4240 19.2503 6.8949 18.5133 80.2157 105.6029 635.3716 230.3841 31.2492 21.2583 17.3197 15.4010 0.3251 0.7576 172.6523 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.14 0.00 0.00 0.32 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 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