Gaussian 09 GINC-KIMIK2075 CBGUSER 000145807 EM64L-G09RevD.01 21-Jul-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 170.10449999999997 0 1 AuxInfo=1/0/N:10,13,12,11,9,7,6,8,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3CC3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4s5;s6;s3;s7;s9;s11s12;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13961.inp" -scrdir="/scratch/" chk=000145807.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 000145807 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 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 5 6 6 7 9 9 10 10 10 11 11 12 12 13 5 5 6 8 10 7 8 8 7 9 11 12 14 15 16 17 13 18 13 19 20 1.2647 1.2648 1.3714 1.3671 1.446 1.3759 1.3143 1.3996 1.3922 1.3953 1.4052 1.3987 1.0837 1.0931 1.0919 1.0927 1.4004 1.0852 1.3968 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 1 1 2 3 3 7 4 4 6 3 3 4 6 6 12 3 3 3 15 15 16 7 7 13 9 9 13 11 11 12 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 8 10 10 8 2 8 8 7 9 9 6 11 11 4 5 5 12 14 14 15 16 17 16 17 17 13 18 18 13 19 19 12 20 20 107.7817 125.8462 126.3721 105.0456 120.4212 119.7906 119.7882 104.3846 132.2895 123.3258 110.8304 130.0066 119.163 111.9576 124.5007 123.5417 116.7439 122.4917 120.7643 109.1014 110.1141 108.4797 108.2719 111.3763 109.4934 118.4932 121.0469 120.4599 121.251 119.3298 119.4192 121.0231 119.4225 119.5544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 6 6 10 10 6 6 6 8 8 8 8 8 7 7 1 1 2 2 3 3 9 9 3 3 7 7 4 4 6 6 6 6 14 14 7 7 18 18 9 9 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 9 7 9 4 5 4 5 15 16 17 15 16 17 6 11 3 5 3 4 3 4 4 11 4 11 12 14 12 14 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 20 -0.0171 179.9815 -179.9693 0.0293 0.0214 -179.9514 179.9733 0.0005 -132.3908 -13.6941 106.1133 47.6657 166.3624 -73.8301 0.0042 -179.9937 -0.0156 179.9575 -150.0303 30.0 29.9427 -150.027 0.0082 -179.9936 -179.9905 0.0077 -179.9956 -0.1545 0.0027 179.8438 179.9901 -0.0067 -0.0077 179.9955 -0.0132 179.9627 -179.8572 0.1187 -0.0025 -179.9835 179.9944 0.0134 0.0133 179.9943 -179.9625 0.0185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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= 4017 LenP2D= 14364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.39D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00366 0.01438 0.02048 0.02071 0.02078 0.02102 0.02112 0.02117 0.02119 0.02131 0.02134 0.02908 0.03204 0.07453 0.07710 0.09548 0.14887 0.15986 0.16000 0.16026 0.16104 0.16154 0.16411 0.21624 0.22231 0.22802 0.24066 0.25004 0.25407 0.25784 0.29176 0.34297 0.34373 0.34599 0.35128 0.35168 0.35344 0.35538 0.35739 0.37255 0.40435 0.41013 0.41810 0.44686 0.45329 0.46249 0.46956 0.47459 0.49845 0.53009 0.60429 0.73975 0.78648 RFO step: Lambda=-2.91145654D-08. 1 2 3 0.00167452 0.00000305 0.00000000 0.00000289 0.00000013 0.00000013 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 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 2.42309 2.46257 2.65316 2.66065 2.78780 2.64538 2.53406 2.75461 2.72583 2.67131 2.67903 2.65979 2.06792 2.07983 2.08089 2.07970 2.65376 2.06640 2.70547 2.06995 2.06888 1.83292 2.18001 2.27026 1.81834 2.17401 2.06734 2.04183 1.84731 2.30794 2.12793 1.92632 2.25411 2.10276 1.99988 2.14107 2.14223 2.03493 2.14121 2.10704 1.93391 1.88627 1.93362 1.91231 1.88524 1.91253 2.05273 2.09723 2.13323 2.12995 2.07797 2.07526 2.11807 2.08934 2.07577 0.00037 3.14141 -3.14144 -0.00041 -0.00033 -3.14105 3.14150 0.00078 -2.09381 0.00161 2.09712 1.04751 -3.14026 -1.04475 0.00013 -3.14108 0.00013 3.14084 -3.14028 0.00226 0.00151 -3.13914 -0.00033 3.14092 -3.14143 -0.00018 -3.14091 0.00029 0.00005 3.14124 3.14125 -0.00020 0.00007 -3.14138 0.00018 3.14157 -3.14102 0.00037 0.00016 -3.14140 -3.14158 0.00005 -0.00030 3.14126 3.14150 -0.00013 0.00010 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 0.00004 -0.00010 0.00004 -0.00009 0.00000 0.00001 0.00005 0.00004 0.00004 -0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00003 0.00005 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00009 -0.00011 -0.00004 0.00003 -0.00004 0.00001 -0.00004 -0.00008 0.00011 0.00002 0.00008 -0.00010 0.00003 0.00003 -0.00006 -0.00004 0.00001 0.00004 -0.00001 0.00003 -0.00003 0.00009 0.00004 -0.00012 0.00001 0.00012 -0.00013 -0.00003 -0.00002 0.00005 0.00005 -0.00011 0.00006 -0.00006 -0.00003 0.00032 0.00035 0.00002 0.00005 -0.00039 -0.00036 0.00076 0.00088 0.00074 0.00124 0.00136 0.00122 -0.00008 -0.00004 0.00003 0.00001 -0.00198 -0.00195 -0.00198 -0.00195 0.00009 0.00006 0.00006 0.00003 -0.00003 0.00005 0.00001 0.00009 -0.00009 -0.00006 -0.00006 -0.00002 -0.00002 0.00001 -0.00010 -0.00007 0.00005 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00009 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00005 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00007 -0.00002 0.00010 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 -0.00005 0.00003 0.00001 0.00002 -0.00004 0.00002 0.00008 -0.00005 -0.00004 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00008 -0.00002 0.00038 0.00045 0.00018 -0.00022 -0.00031 -0.00072 0.00203 0.00210 0.00203 0.00261 0.00268 0.00261 0.00013 0.00006 -0.00020 0.00021 -0.00169 -0.00213 -0.00172 -0.00216 -0.00003 0.00003 -0.00009 -0.00003 -0.00008 0.00004 -0.00001 0.00012 0.00012 0.00004 0.00004 -0.00003 0.00002 0.00008 -0.00010 -0.00004 -0.00003 -0.00006 0.00005 0.00002 -0.00001 0.00003 -0.00007 -0.00004 0.00013 -0.00010 0.00004 -0.00007 0.00000 0.00000 0.00010 0.00004 0.00007 -0.00005 -0.00001 0.00004 0.00000 0.00000 0.00002 0.00000 0.00004 0.00000 -0.00005 0.00000 0.00001 0.00005 0.00007 -0.00012 -0.00001 -0.00004 -0.00007 0.00011 -0.00004 -0.00007 0.00012 0.00001 0.00012 -0.00014 -0.00002 0.00006 -0.00005 -0.00002 -0.00003 0.00005 0.00007 -0.00002 -0.00006 0.00013 0.00002 -0.00013 0.00004 0.00011 -0.00015 -0.00005 0.00001 0.00004 0.00005 -0.00010 0.00005 -0.00015 -0.00005 0.00070 0.00080 0.00020 -0.00017 -0.00070 -0.00108 0.00279 0.00298 0.00276 0.00386 0.00404 0.00383 0.00006 0.00002 -0.00016 0.00021 -0.00367 -0.00408 -0.00370 -0.00411 0.00006 0.00009 -0.00003 0.00001 -0.00012 0.00010 0.00000 0.00021 0.00002 -0.00002 -0.00001 -0.00006 0.00001 0.00009 -0.00020 -0.00011 0.00002 -0.00003 0.00006 0.00002 -0.00002 0.00003 -0.00010 -0.00006 2.42322 2.46247 2.65320 2.66058 2.78780 2.64538 2.53416 2.75465 2.72591 2.67125 2.67902 2.65984 2.06791 2.07983 2.08091 2.07969 2.65380 2.06641 2.70542 2.06995 2.06889 1.83298 2.18008 2.27013 1.81834 2.17397 2.06727 2.04194 1.84727 2.30787 2.12805 1.92633 2.25423 2.10262 1.99987 2.14114 2.14218 2.03491 2.14118 2.10709 1.93398 1.88625 1.93356 1.91244 1.88526 1.91240 2.05277 2.09734 2.13308 2.12990 2.07798 2.07530 2.11812 2.08924 2.07582 0.00023 3.14136 -3.14074 0.00039 -0.00013 -3.14122 3.14079 -0.00030 -2.09102 0.00459 2.09988 1.05136 -3.13621 -1.04092 0.00019 -3.14106 -0.00004 3.14106 3.13923 -0.00182 -0.00220 3.13994 -0.00026 3.14102 -3.14146 -0.00018 -3.14102 0.00038 0.00005 3.14145 3.14127 -0.00022 0.00006 -3.14143 0.00019 -3.14152 -3.14122 0.00026 0.00018 -3.14143 -3.14152 0.00006 -0.00031 3.14129 3.14140 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000014 0.008996 0.001675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.125707e-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 1 2 3 3 3 4 4 5 6 6 7 9 9 10 10 10 11 11 12 12 13 5 5 6 8 10 7 8 8 7 9 11 12 14 15 16 17 13 18 13 19 20 1.2822 1.3031 1.404 1.408 1.4752 1.3999 1.341 1.4577 1.4424 1.4136 1.4177 1.4075 1.0943 1.1006 1.1012 1.1005 1.4043 1.0935 1.4317 1.0954 1.0948 -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 = 0.0001|-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 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 6 6 8 7 1 1 2 3 3 7 4 4 6 3 3 4 6 6 12 3 3 3 15 15 16 7 7 13 9 9 13 11 11 12 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 8 10 10 8 2 8 8 7 9 9 6 11 11 4 5 5 12 14 14 15 16 17 16 17 17 13 18 18 13 19 19 12 20 20 105.0187 124.9052 130.0761 104.1834 124.5614 118.4501 116.9885 105.843 132.2354 121.9217 110.3701 129.1508 120.4791 114.5848 122.6744 122.7408 116.593 122.6825 120.7244 110.8051 108.0754 110.7883 109.5674 108.0162 109.5796 117.6126 120.1623 122.2252 122.0372 119.0589 118.9039 121.3565 119.7105 118.933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 10 10 6 6 10 10 6 6 6 8 8 8 8 8 7 7 1 1 2 2 3 3 9 9 3 3 7 7 4 4 6 6 6 6 14 14 7 7 18 18 9 9 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 9 7 9 4 5 4 5 15 16 17 15 16 17 6 11 3 5 3 4 3 4 4 11 4 11 12 14 12 14 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 0.0215 179.9894 -179.9911 -0.0232 -0.0189 -179.9688 179.9946 0.0447 -119.9664 0.0924 120.1561 60.0177 -179.9235 -59.8598 0.0074 -179.9708 0.0072 179.957 180.0751 0.1292 0.0863 180.1405 -0.0187 179.9616 -179.9907 -0.0104 -179.9608 0.0164 0.0028 179.98 179.9804 -0.0115 0.0042 -179.9877 0.0106 -180.0011 -179.9671 0.0212 0.009 -179.9891 -179.9993 0.0026 -0.017 179.9811 179.9947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10449999999997 AuxInfo=1/0/N:10,13,12,11,9,7,6,8,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3CC3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4s5;s6;s3;s7;s9;s11s12;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.195248 0.000000 3.531221 2.860766 0.000000 2.812043 3.474684 2.222587 0.000000 1.264710 1.264793 2.448575 2.391450 0.000000 4.480336 4.157663 1.371379 2.278992 3.563407 0.000000 4.106456 4.400764 2.183470 1.375934 3.493383 1.392205 0.000000 2.305943 2.305987 1.367096 1.314260 1.399632 2.212404 2.135256 0.000000 5.855333 5.363108 2.530320 3.608837 4.902972 1.395277 2.453460 3.589960 0.000000 4.192999 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0.55517 -0.17203 -0.14999 -0.09174 -0.38682 0.17507 0.29790 -0.18499 0.13166 0.45231 1.15013 -0.28010 0.59427 -0.17403 0.36144 -1.16594 0.32282 -1.51784 -2.75734 2.04175 -0.80076 -0.74072 -0.97641 2.50495 -1.19025 0.82234 -0.16820 -0.12144 -0.07167 -0.09471 0.06946 -0.08787 -0.06686 0.02628 0.01012 0.03502 -0.02578 -0.06706 -0.03431 -0.00558 -0.01218 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13274 0.85880 0.99319 0.92798 1.26577 1.00395 1.02525 0.37912 0.24433 0.32730 1.13269 0.85888 0.98572 0.92871 1.23527 1.03899 1.03959 0.37543 0.26266 0.34281 1.15909 0.83103 0.82981 0.67420 0.98963 0.99383 1.14537 0.08222 0.07500 0.40061 1.15971 0.83030 0.88769 0.74211 0.93145 1.13816 0.87218 -0.08903 0.22926 0.26747 1.15950 0.83059 0.89529 0.57374 1.01329 0.97434 0.99063 0.16951 0.07170 0.25137 1.17425 0.81388 0.76781 0.25595 0.85212 0.94987 0.84019 -0.10801 -0.07892 0.19699 1.17424 0.81392 0.76564 0.34772 0.89985 0.91221 0.83673 -0.07378 0.08757 0.21656 1.17411 0.81424 0.77679 0.18627 0.84250 0.87008 0.92332 -0.06338 0.20569 0.18913 1.17429 0.81412 0.74794 0.51322 0.90581 0.94634 0.79996 0.04019 0.17958 0.24680 1.17417 0.81434 0.73732 0.70657 0.95670 0.78256 0.98345 0.16575 0.09164 0.22000 1.17437 0.81406 0.75577 0.54070 0.91309 0.95985 0.74904 0.00392 0.17699 0.22024 1.17439 0.81411 0.75801 0.52004 0.93743 0.92888 0.75197 0.08922 0.00062 0.23582 1.17437 0.81415 0.75543 0.51437 0.94149 0.91915 0.76729 0.11128 -0.02038 0.24485 0.51810 0.23860 0.51199 0.23279 0.51531 0.25471 0.51114 0.21694 0.51556 0.22206 0.51829 0.24247 0.51807 0.23993 -5.1103 4.2954 -0.3637 6.6856 -81.2568 -69.9296 -75.8988 5.6682 -0.8564 -2.5695 -5.5617 5.7655 -0.2038 5.6682 -0.8564 -2.5695 -92.7600 11.3117 0.9436 -17.1244 1.9493 -2.3547 13.5773 -2.5553 0.2013 -4.6706 -2280.1947 -660.0573 -99.0074 6.9211 -9.4991 18.6704 -3.7581 0.6237 5.7726 -474.8324 -408.1056 -138.7647 -22.9753 3.1829 -2.3601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:10,13,12,11,9,7,6,8,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3CC3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4s5;s6;s3;s7;s9;s11s12;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.288693 0.000000 3.653626 2.809260 0.000000 2.793775 3.596790 2.313331 0.000000 1.282243 1.303135 2.514582 2.457103 0.000000 4.573764 4.166445 1.403992 2.333673 3.635812 0.000000 4.144818 4.496701 2.271037 1.399872 3.575729 1.442449 0.000000 2.355804 2.355219 1.407954 1.340965 1.457676 2.231147 2.162810 0.000000 5.981931 5.378662 2.576346 3.671261 4.999042 1.413596 2.497046 3.631009 0.000000 4.423426 2.770908 1.475238 3.743665 3.146198 2.553020 3.704978 2.614022 3.202503 0.000000 5.328448 5.903653 3.618502 2.544689 4.923643 2.482933 1.417682 3.555328 2.909066 4.984518 0.000000 6.814196 6.562834 3.769059 4.189720 5.995433 2.400133 2.806582 4.550751 1.407501 4.585942 2.472684 0.000000 6.546013 6.785317 4.173852 3.761021 5.968924 2.800211 2.414002 4.525926 2.483672 5.315232 1.404311 1.431673 0.000000 6.571614 5.597046 2.950609 4.539534 5.465171 2.205976 3.501423 4.233042 1.094295 3.047488 4.003188 2.179993 3.474545 0.000000 4.417958 2.578692 2.130976 4.166469 3.177490 3.270195 4.299449 2.966264 3.950128 1.100600 5.603055 5.305521 5.997047 3.769814 0.000000 5.460281 3.869959 2.096882 4.386765 4.196821 2.622371 4.000459 3.453788 2.741287 1.101157 5.092475 4.142417 5.124423 2.250656 1.798794 0.000000 4.416067 2.573511 2.130712 4.165686 3.174800 3.270990 4.299535 2.965074 3.951657 1.100528 5.603269 5.306857 5.997780 3.771721 1.780933 1.798870 0.000000 5.462465 6.426707 4.452369 2.854380 5.310551 3.474633 2.182515 4.088826 4.002491 5.883790 1.093493 3.475384 2.192152 5.096658 6.449963 6.096832 6.449829 0.000000 7.888488 7.516767 4.707526 5.284642 7.029141 3.398838 3.901578 5.598576 2.162999 5.329428 3.450164 1.095370 2.183001 2.498675 6.039369 4.705408 6.040976 4.365466 0.000000 7.482232 7.852223 5.267623 4.689443 6.989062 3.894498 3.413509 5.562755 3.458489 6.399835 2.166713 2.182855 1.094802 4.356125 7.075579 6.161717 7.076258 2.530148 2.490763 0.000000 1.8821559 0.5598742 0.4326953 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= 142 142 142 142 142 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 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 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 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 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 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= 4003 LenP2D= 14269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.81D-04 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.497343821186 -622.520094982026 -0.022751160839 -620.815509026100 1.704585955926 -622.528235480031 -1.712726453931 -622.809256804599 -0.281021324568 -622.118068195809 0.691188608791 -622.760531489204 -0.642463293396 -622.858573832369 -0.098042343164 -622.866553335249 -0.007979502880 -622.867444750913 -0.000891415664 -622.867567887209 -0.000123136296 -622.867625829635 -0.000057942426 -622.867638102832 -0.000012273197 -622.867641536403 -0.000003433571 -622.867634867417 0.000006668986 -622.867634190696 0.000000676721 -622.867634966334 -0.000000775638 -622.867635057170 -0.000000090835 -622.867635119758 -0.000000062589 -622.867635121039 -0.000000001281 -622.867635121089 -0.000000000050 -622.867635121126 -0.000000000037 -622.867635121 22 6.211246432527e+02 -2.986167283911e+03 9.760634823975e+02 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. -2.01055392e+00 1.68992283e+00 -1.43092511e-01 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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.002685440 -0.033379092 -0.014998878 0.011436442 0.044694686 0.021325852 0.013092406 0.035866512 -0.002678592 0.001625902 -0.041171958 0.000924367 0.022690308 -0.011342850 -0.006406441 -0.003128851 0.021560875 -0.001184969 -0.017274160 -0.031749092 0.002901061 -0.019589832 -0.005343752 -0.000155962 -0.006106864 0.008684962 -0.001203270 0.002042224 0.007940448 0.000572973 -0.007616380 -0.010124327 0.001299929 -0.001510501 0.020432641 -0.001507880 0.000777947 -0.021788535 0.001326411 0.000036529 0.007330017 -0.000324887 0.006662708 0.004508635 -0.000320403 -0.005285650 0.002812938 -0.001664434 0.006531871 0.006491983 0.001658728 0.001691980 -0.005971203 0.000384966 -0.004341452 0.003338414 -0.000048131 -0.004420067 -0.002791302 0.000099561 0.044694686 0.013883356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.883974035724 -622.884033708898 -0.000059673174 -622.884034195204 -0.000000486305 -622.884033516283 0.000000678921 -622.884034322056 -0.000000805773 -622.884034356159 -0.000000034103 -622.884034356237 -0.000000000078 -622.884034356302 -0.000000000066 -622.884034356314 -0.000000000011 -622.884034356 9 6.201383886549e+02 -2.957757572619e+03 9.626093790771e+02 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807294 -18.804521 -14.222358 -14.099768 -14.028235 -10.030092 -9.977737 -9.961940 -9.960122 -9.940299 -9.936041 -9.931497 -9.929374 -1.118445 -0.978635 -0.960921 -0.858349 -0.800853 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13279 0.85876 0.99701 0.93384 1.28408 0.96265 1.02903 0.38961 0.21883 0.35442 1.13276 0.85884 0.98912 0.93708 1.25047 0.98221 1.05370 0.39608 0.23378 0.38870 1.15919 0.83102 0.82718 0.71466 0.97158 0.97364 1.13338 0.10308 0.09022 0.40727 1.15984 0.83019 0.89550 0.77028 0.91948 1.11451 0.86376 -0.06089 0.23077 0.27563 1.15963 0.83054 0.89390 0.62330 0.99154 0.95056 0.98018 0.18011 0.00349 0.30744 1.17435 0.81395 0.76509 0.31215 0.83676 0.92891 0.82646 -0.11802 -0.08585 0.20672 1.17433 0.81397 0.76440 0.39635 0.88812 0.89066 0.82434 -0.07978 0.06984 0.22575 1.17428 0.81425 0.77757 0.24494 0.81734 0.84347 0.90282 -0.07089 0.19811 0.19813 1.17433 0.81414 0.74862 0.52459 0.89801 0.94002 0.79379 0.03339 0.16517 0.25008 1.17424 0.81434 0.73734 0.71321 0.95901 0.75282 0.98033 0.16365 0.09068 0.22650 1.17439 0.81408 0.75553 0.54772 0.90622 0.95491 0.75004 0.01250 0.16053 0.22321 1.17443 0.81415 0.75753 0.53561 0.93131 0.91551 0.74671 0.08777 0.00459 0.24120 1.17441 0.81418 0.75519 0.52960 0.93750 0.90603 0.76097 0.11046 -0.01694 0.24869 0.51336 0.24842 0.50736 0.22495 0.51282 0.26691 0.50734 0.22473 0.51089 0.22726 0.51463 0.25253 0.51450 0.24874 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 C C C C C C C C H H H H H H H -0.161027 -0.222734 -0.211226 0.000935 0.079320 0.339485 0.032038 0.099989 -0.342146 -0.612124 -0.299139 -0.208814 -0.220094 0.238219 0.267691 0.220265 0.267927 0.261843 0.232836 0.236755 0.00000 -2.05584650e+00 1.68359025e+00 -8.84291171e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2254 4.2793 -0.2248 6.7578 -81.2268 -70.0760 -75.7507 5.8675 -0.2834 -0.2883 -5.5423 5.6085 -0.0662 5.8675 -0.2834 -0.2883 -97.0283 17.8028 1.8066 -20.0121 3.1474 -0.1575 16.5534 -2.0495 -0.7082 1.7174 -2334.6107 -714.8057 -83.5778 7.6918 -4.0710 30.1023 13.1584 -4.0784 17.0692 -497.2990 -407.0544 -146.4161 4.2488 -2.8586 -2.4793 0 -622.8840344 9.291E-9 2.937E-5 -4.1205584,4.1697778,-0.0492194,4.362348,-0.2106726,-0.2143268 C01 [X(C8H7N3O2)] -2.0558465 1.6835903 -0.0884291 @ 0.000045306 -0.000093322 0.000007962 0.000006349 -0.000036370 0.000003712 -0.000021846 -0.000007831 -0.000036465 -0.000039925 -0.000031192 -0.000011283 -0.000058557 0.000126242 -0.000017392 -0.000041634 0.000038953 0.000018384 0.000023619 -0.000052908 0.000002814 0.000064041 0.000037646 0.000021617 0.000021452 -0.000001247 -0.000001018 0.000019033 -0.000007247 0.000004199 0.000000929 0.000019504 0.000001510 -0.000013597 -0.000009088 0.000000007 0.000000755 0.000019232 -0.000003315 0.000008645 0.000001902 0.000000251 0.000003895 -0.000003561 0.000007200 -0.000005719 -0.000000875 0.000004658 0.000002401 -0.000004418 0.000004497 -0.000011869 0.000000503 -0.000004112 -0.000000140 0.000003128 -0.000000480 -0.000003139 0.000000949 -0.000002747 170.10449999999997 AuxInfo=1/0/N:10,13,12,11,9,7,6,8,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3CC3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4s5;s6;s3;s7;s9;s11s12;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000145807 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:10,13,12,11,9,7,6,8,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3CC3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4s5;s6;s3;s7;s9;s11s12;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14776.inp" -scrdir="/scratch/" chk=000145807-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 000145807 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 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| 0.000126 0.000032 0.006334 0.001161 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.502963e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 752.1257642015 144 340 144 46 46 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 0 170.10449999999997 AuxInfo=1/0/N:10,13,12,11,9,7,6,8,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3CC3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4s5;s6;s3;s7;s9;s11s12;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.288692 0.000000 3.653626 2.809260 0.000000 2.793775 3.596791 2.313331 0.000000 1.282243 1.303135 2.514582 2.457103 0.000000 4.573764 4.166445 1.403991 2.333673 3.635812 0.000000 4.144818 4.496702 2.271038 1.399872 3.575730 1.442450 0.000000 2.355803 2.355219 1.407954 1.340965 1.457676 2.231147 2.162811 0.000000 5.981931 5.378662 2.576346 3.671261 4.999042 1.413597 2.497046 3.631009 0.000000 4.423426 2.770908 1.475238 3.743665 3.146198 2.553019 3.704978 2.614022 3.202503 0.000000 5.328447 5.903653 3.618502 2.544689 4.923643 2.482934 1.417681 3.555328 2.909066 4.984518 0.000000 6.814195 6.562834 3.769059 4.189720 5.995433 2.400133 2.806582 4.550751 1.407501 4.585941 2.472685 0.000000 6.546013 6.785317 4.173852 3.761021 5.968924 2.800211 2.414002 4.525927 2.483672 5.315232 1.404311 1.431674 0.000000 6.571614 5.597046 2.950609 4.539534 5.465171 2.205976 3.501424 4.233043 1.094295 3.047489 4.003189 2.179993 3.474545 0.000000 4.417957 2.578692 2.130976 4.166470 3.177490 3.270195 4.299449 2.966264 3.950129 1.100601 5.603056 5.305521 5.997047 3.769815 0.000000 5.460281 3.869959 2.096882 4.386766 4.196821 2.622371 4.000460 3.453789 2.741288 1.101157 5.092475 4.142417 5.124423 2.250657 1.798794 0.000000 4.416067 2.573511 2.130712 4.165686 3.174800 3.270990 4.299535 2.965075 3.951657 1.100528 5.603269 5.306856 5.997779 3.771721 1.780933 1.798870 0.000000 5.462465 6.426707 4.452369 2.854380 5.310551 3.474634 2.182515 4.088827 4.002491 5.883790 1.093493 3.475385 2.192152 5.096658 6.449963 6.096833 6.449829 0.000000 7.888487 7.516767 4.707527 5.284642 7.029141 3.398838 3.901578 5.598577 2.162999 5.329429 3.450164 1.095370 2.183000 2.498675 6.039370 4.705409 6.040976 4.365467 0.000000 7.482232 7.852224 5.267623 4.689443 6.989063 3.894499 3.413509 5.562755 3.458489 6.399835 2.166714 2.182856 1.094803 4.356125 7.075579 6.161717 7.076258 2.530148 2.490763 0.000000 C8H7N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:10,13,12,11,9,7,6,8,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3CC3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4s5;s6;s3;s7;s9;s11s12;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.8821559 0.5598742 0.4326953 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= 4003 LenP2D= 14269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.81D-04 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.503086576802 -622.504689808547 -0.001603231745 -620.667764277135 1.836925531412 -622.396106554911 -1.728342277776 -622.646696149669 -0.250589594758 -622.674056636577 -0.027360486908 -622.857212324401 -0.183155687824 -622.879481046169 -0.022268721768 -622.882046808473 -0.002565762304 -622.883555128069 -0.001508319596 -622.883905395767 -0.000350267698 -622.883993764565 -0.000088368798 -622.884002560892 -0.000008796327 -622.884040514271 -0.000037953379 -622.884040065649 0.000000448622 -622.884040598819 -0.000000533170 -622.884040682459 -0.000000083640 -622.884040780787 -0.000000098328 -622.884040788323 -0.000000007536 -622.884040788845 -0.000000000522 -622.884040788930 -0.000000000085 -622.884040788936 -0.000000000005 -622.884040789 22 6.201383713859e+02 -2.957757504065e+03 9.626093276892e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032363. 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= 7.16D-15 1.59D-09 XBig12= 8.12D+02 2.44D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 6.80D+02 9.46D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 1.77D+00 1.50D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 1.59D-03 4.56D-03. 53 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 6.86D-07 1.11D-04. 14 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 4.64D-11 1.02D-06. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 9.47D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.948 -0.320 124.700 -0.011 -0.005 48.117 448.141 -0.592 335.796 -0.017 -0.122 72.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682.700S 2017-07-21T12:04:13.000+02:00 -18.80729 -18.80452 -14.22236 -14.09977 -14.02824 -10.03009 -9.97774 -9.96194 -9.96012 -9.94030 -9.93604 -9.93150 -9.92937 -1.11845 -0.97864 -0.96092 -0.85835 -0.80085 -0.74486 -0.70999 -0.68927 -0.66211 -0.58302 -0.56646 -0.54317 -0.49751 -0.49009 -0.48737 -0.48054 -0.44362 -0.44030 -0.42399 -0.42111 -0.41667 -0.38886 -0.38790 -0.35084 -0.34084 -0.32736 -0.29666 -0.27274 -0.26287 -0.25647 -0.24146 -0.24019 -0.22939 -0.14624 -0.06657 -0.04469 -0.01334 0.04599 0.05762 0.07016 0.08450 0.08589 0.09611 0.11269 0.12744 0.13173 0.13965 0.14808 0.15704 0.18772 0.19064 0.19510 0.20845 0.22268 0.23040 0.25191 0.26226 0.26520 0.27880 0.28543 0.28807 0.30892 0.32358 0.32531 0.34087 0.34450 0.34768 0.35576 0.36063 0.38905 0.39035 0.40633 0.40784 0.41347 0.42362 0.46955 0.47787 0.48917 0.50443 0.52939 0.53894 0.56138 0.56260 0.58415 0.59250 0.60435 0.62077 0.63928 0.64181 0.67420 0.68937 0.69413 0.74563 0.77857 0.80478 0.82675 0.83061 0.87564 0.89905 0.91012 0.92729 0.94929 0.95720 0.98160 1.05146 1.06162 1.08126 1.12400 1.14871 1.18938 1.23025 1.26317 1.31158 1.43111 1.45245 1.46191 1.57807 1.73671 22.26358 22.42972 22.50130 22.54580 22.54903 22.61984 22.64647 22.74339 31.31029 31.46967 31.52715 41.44886 41.54443 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 C C C C C C C C H H H H H H H -0.161029 -0.222731 -0.211180 0.000943 0.079328 0.339410 0.031995 0.099964 -0.342088 -0.612140 -0.299140 -0.208808 -0.220077 0.238217 0.267694 0.220270 0.267931 0.261848 0.232839 0.236753 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 C C C C C C C C -0.161029 -0.222731 -0.211180 0.000943 0.079328 0.339410 0.031995 0.099964 -0.103870 0.143755 -0.037293 0.024032 0.016675 0.00000 2.04075443e+00 1.70412053e+00 4.61023218e-04 1.98947887e+02 -3.19941151e-01 1.24700368e+02 -1.13406995e-02 -4.87045283e-03 4.81172033e+01 -5.8926 -1.3671 0.0004 0.0008 0.0008 8.2700 19.2429 90.4500 137.2389 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 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