Gaussian 09 GINC-KIMIK2072 CBGUSER 000136385 EM64L-G09RevD.01 10-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 128.04309999999998 0 1 AuxInfo=1/0/N:8,9,7,5,6,1,3,2,4/E:(1,2)(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:15O1O1O1O1NNCCCHHHHHH/rB:;;;s1s3;s2s4;s5s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16166.inp" -scrdir="/scratch/" chk=000136385.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 000136385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 7 8 8 8 9 9 9 5 6 5 6 7 7 8 9 10 11 12 13 14 15 1.2399 1.2382 1.2383 1.2398 1.526 1.526 1.5285 1.5285 1.0967 1.0967 1.0966 1.0966 1.0967 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 5 5 5 6 6 8 7 7 7 10 10 11 7 7 7 13 13 14 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 7 7 4 7 7 6 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 124.7203 117.2356 118.036 124.7304 118.0226 117.2391 106.4591 111.5399 107.7802 107.7909 111.5352 111.643 112.642 110.8722 111.2774 107.033 107.389 107.3649 111.2797 112.6523 110.8765 107.3544 107.339 107.0752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 3 2 2 2 4 4 4 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 8 9 6 8 9 5 8 9 5 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 117.3344 0.0032 -122.8837 -61.6799 -179.0112 58.1019 -59.8042 59.9888 -177.12 119.2233 -120.9838 1.9074 57.3796 177.2953 -63.2803 -59.1437 60.7719 -179.8036 178.0312 -62.0532 57.3713 179.8117 -59.5642 60.4155 -63.6741 56.95 176.9298 56.988 177.6121 -62.4082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2148 LenP2D= 8092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.57D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00259 0.00322 0.00389 0.04039 0.04980 0.05617 0.05662 0.05755 0.05812 0.05887 0.06742 0.07410 0.13860 0.15195 0.15998 0.16000 0.16001 0.16018 0.16024 0.16655 0.23211 0.24966 0.25008 0.25250 0.29004 0.29561 0.29802 0.32557 0.33965 0.34041 0.34052 0.34056 0.34063 0.34162 0.68408 0.86519 0.87102 0.87743 RFO step: Lambda=-8.27885667D-07. 1 2 3 0.00203488 0.00000307 0.00000000 0.00000293 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.41589 2.42339 2.42354 2.41595 2.98272 2.98341 2.88449 2.88440 2.07992 2.08562 2.08121 2.08117 2.07999 2.08565 2.20114 2.05868 2.02281 2.20122 2.02267 2.05872 1.80370 1.92763 1.88343 1.88345 1.92788 2.02508 1.93691 1.90566 1.91431 1.90852 1.89863 1.89943 1.91484 1.93705 1.90550 1.89830 1.89939 1.90837 2.19500 0.18436 -2.04589 -0.98014 -2.99078 1.06215 -0.98246 1.05956 -2.99320 2.19360 -2.04756 0.18287 0.97815 3.08313 -1.12015 -0.98177 1.12321 -3.08007 3.12815 -1.05006 1.02985 -3.08006 -0.98174 1.12305 -1.12002 0.97830 3.08308 1.03020 3.12852 -1.04988 -0.00026 -0.00029 -0.00033 -0.00030 0.00022 0.00020 -0.00005 -0.00003 0.00003 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00007 0.00004 0.00003 -0.00005 0.00002 0.00003 -0.00007 -0.00002 0.00006 0.00006 -0.00002 -0.00002 0.00005 0.00000 0.00003 -0.00003 -0.00004 -0.00001 0.00003 0.00005 -0.00001 -0.00004 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00016 -0.00018 -0.00019 -0.00016 0.00035 0.00035 -0.00003 0.00001 0.00006 0.00003 -0.00001 0.00001 0.00007 0.00002 -0.00007 0.00007 0.00000 -0.00007 -0.00006 0.00011 0.00038 0.00014 -0.00023 -0.00018 0.00012 -0.00016 -0.00001 0.00016 0.00022 -0.00011 -0.00017 -0.00009 0.00022 -0.00001 0.00016 -0.00021 -0.00011 -0.00004 -0.00118 -0.00123 -0.00096 -0.00129 -0.00133 -0.00106 -0.00142 -0.00116 -0.00141 -0.00097 -0.00070 -0.00095 0.00109 0.00105 0.00116 0.00067 0.00063 0.00074 0.00077 0.00073 0.00084 0.00058 0.00046 0.00050 0.00097 0.00085 0.00089 0.00070 0.00058 0.00062 -0.00034 -0.00030 -0.00035 -0.00038 0.00101 0.00097 -0.00035 -0.00026 0.00008 -0.00002 0.00004 0.00007 0.00006 -0.00004 -0.00005 -0.00002 0.00006 -0.00001 0.00001 0.00002 -0.00133 -0.00027 0.00038 0.00044 -0.00037 0.00088 0.00022 -0.00002 0.00018 -0.00011 -0.00027 0.00001 0.00016 0.00020 -0.00005 -0.00028 -0.00002 -0.00001 0.00030 0.00061 -0.00060 -0.00008 0.00023 -0.00098 0.00020 -0.00057 0.00061 -0.00033 -0.00110 0.00008 0.00191 0.00189 0.00199 0.00337 0.00335 0.00346 0.00287 0.00285 0.00295 0.00303 0.00291 0.00299 0.00148 0.00136 0.00145 0.00244 0.00232 0.00240 -0.00050 -0.00048 -0.00054 -0.00054 0.00136 0.00131 -0.00038 -0.00025 0.00014 0.00001 0.00003 0.00008 0.00012 -0.00002 -0.00012 0.00005 0.00006 -0.00008 -0.00005 0.00013 -0.00094 -0.00014 0.00015 0.00025 -0.00025 0.00072 0.00021 0.00014 0.00040 -0.00022 -0.00044 -0.00008 0.00038 0.00019 0.00011 -0.00049 -0.00014 -0.00006 -0.00089 -0.00063 -0.00156 -0.00137 -0.00111 -0.00204 -0.00123 -0.00173 -0.00080 -0.00130 -0.00180 -0.00087 0.00299 0.00293 0.00315 0.00404 0.00398 0.00420 0.00364 0.00358 0.00380 0.00361 0.00337 0.00349 0.00246 0.00221 0.00233 0.00315 0.00290 0.00302 2.41540 2.42291 2.42300 2.41540 2.98408 2.98472 2.88410 2.88415 2.08006 2.08563 2.08124 2.08125 2.08011 2.08562 2.20102 2.05873 2.02287 2.20114 2.02262 2.05885 1.80276 1.92750 1.88358 1.88370 1.92763 2.02581 1.93711 1.90580 1.91471 1.90830 1.89819 1.89934 1.91522 1.93724 1.90561 1.89780 1.89925 1.90832 2.19411 0.18373 -2.04745 -0.98151 -2.99189 1.06011 -0.98369 1.05783 -2.99400 2.19231 -2.04936 0.18200 0.98115 3.08607 -1.11699 -0.97773 1.12719 -3.07587 3.13179 -1.04648 1.03364 -3.07645 -0.97837 1.12653 -1.11757 0.98051 3.08541 1.03334 3.13142 -1.04686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000332 0.000086 0.005774 0.002035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.077600e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 7 8 8 8 9 9 9 5 6 5 6 7 7 8 9 10 11 12 13 14 15 1.2784 1.2824 1.2825 1.2785 1.5784 1.5788 1.5264 1.5264 1.1006 1.1037 1.1013 1.1013 1.1007 1.1037 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 3 2 2 4 5 5 5 6 6 8 7 7 7 10 10 11 7 7 7 13 13 14 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 7 7 4 7 7 6 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 126.116 117.9538 115.8985 126.1205 115.8903 117.9557 103.3444 110.4453 107.9128 107.9137 110.4594 116.0288 110.9766 109.1863 109.6819 109.3501 108.7833 108.8292 109.7122 110.9846 109.1772 108.7644 108.827 109.3418 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 3 3 3 2 2 2 4 4 4 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 8 9 6 8 9 5 8 9 5 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 125.7643 10.5629 -117.2209 -56.1578 -171.3593 60.8569 -56.2909 60.7082 -171.4974 125.6843 -117.3167 10.4777 56.0441 176.6504 -64.1797 -56.2511 64.3552 -176.4749 179.2297 -60.1639 59.006 -176.4745 -56.2493 64.3458 -64.1727 56.0524 176.6476 59.026 179.2511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.04309999999998 AuxInfo=1/0/N:8,9,7,5,6,1,3,2,4/E:(1,2)(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:15O1O1O1O1NNCCCHHHHHH/rB:;;;s1s3;s2s4;s5s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.447092 0.000000 2.195384 3.336332 0.000000 4.427539 2.195319 3.483952 0.000000 1.239941 2.860038 1.238251 3.363347 0.000000 3.349487 1.238217 2.876193 1.239788 2.444834 0.000000 2.366045 2.374339 2.374530 2.365964 1.526036 1.526038 0.000000 2.673797 2.889823 3.667126 3.397218 2.525417 2.467864 1.528464 0.000000 3.410484 3.666542 2.874288 2.674064 2.467753 2.525407 1.528535 2.529029 0.000000 2.618977 2.654553 3.964699 3.844916 2.791978 2.732900 2.197612 1.096674 3.498527 0.000000 3.763077 3.219006 4.520526 3.368813 3.481186 2.719893 2.175637 1.096697 2.805195 1.763532 0.000000 2.683711 3.912094 3.986598 4.315678 2.817484 3.442360 2.180617 1.096567 2.774523 1.767471 1.767217 0.000000 4.325208 3.996706 3.901847 2.677153 3.442336 2.820678 2.180740 2.771651 1.096607 3.799493 2.600318 3.087058 0.000000 3.860826 3.953944 2.641240 2.625669 2.736306 2.788871 2.197811 3.498488 1.096687 4.364741 3.804418 3.803203 1.767121 0.000000 3.389979 4.519471 3.190064 3.763563 2.716835 3.481071 2.175741 2.808114 1.096678 3.808451 3.202134 2.606710 1.766938 1.764007 0.000000 2.2107180 1.4624983 1.4375320 -14.24361 -10.04385 -9.93414 -9.93385 -1.19085 -1.17921 -1.02020 -1.01871 -0.84290 -0.68343 -0.68230 -0.66814 -0.53576 -0.52893 -0.52719 -0.50127 -0.47707 -0.47625 -0.46504 -0.41703 -0.40057 -0.39414 -0.38944 -0.35857 -0.30392 -0.30367 -0.29368 -0.28213 -0.27053 -0.26741 -0.15057 -0.14205 0.03386 0.04571 0.07219 0.07590 0.08439 0.13346 0.13828 0.15135 0.16047 0.16904 0.17617 0.18790 0.22674 0.23140 0.23512 0.24752 0.27100 0.29796 0.29937 0.31251 0.34645 0.35607 0.43217 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1.278435 2.826306 1.282484 3.481502 0.000000 3.482045 1.282401 2.825137 1.278464 2.476695 0.000000 2.453055 2.430037 2.429889 2.453428 1.578385 1.578751 0.000000 2.737530 2.933191 3.711799 3.449611 2.550369 2.510938 1.526405 0.000000 3.448531 3.712202 2.934293 2.738096 2.510588 2.550853 1.526360 2.589298 0.000000 2.693180 2.621340 3.934972 3.841984 2.766807 2.717793 2.178118 1.100648 3.530639 0.000000 3.833470 3.303754 4.554118 3.384840 3.508225 2.761714 2.157608 1.103664 2.844846 1.798468 0.000000 2.655565 3.934739 4.042667 4.381330 2.814733 3.481379 2.162222 1.101329 2.842859 1.790243 1.793209 0.000000 4.380603 4.042949 3.935607 2.656934 3.481218 2.815578 2.162553 2.843461 1.101307 3.845600 2.654772 3.194015 0.000000 3.841103 3.936289 2.622778 2.693387 2.717636 2.767478 2.178204 3.530748 1.100682 4.346566 3.837475 3.845007 1.790040 0.000000 3.383064 4.554353 3.305333 3.834037 2.761213 3.508621 2.157460 2.844621 1.103677 3.837092 3.212300 2.653848 1.793177 1.798414 0.000000 2.1644591 1.4229168 1.3687389 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2146 LenP2D= 8050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.60D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -527.045597172475 -527.196150177845 -0.150553005370 -527.413735604041 -0.217585426195 -526.313068527279 1.100667076762 -527.392177970132 -1.079109442853 -527.516019363657 -0.123841393525 -527.518629651831 -0.002610288174 -527.520044342390 -0.001414690559 -527.520009012054 0.000035330335 -527.520075026064 -0.000066014010 -527.520141153758 -0.000066127694 -527.520141216114 -0.000000062356 -527.520141192510 0.000000023604 -527.520141227118 -0.000000034609 -527.520141264462 -0.000000037344 -527.520141265968 -0.000000001505 -527.520141266084 -0.000000000116 -527.520141266140 -0.000000000056 -527.520141266149 -0.000000000008 -527.520141266 19 5.261174271877e+02 -2.234401436008e+03 6.823813115003e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14783530. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01052181e-02 -1.82229399e+00 -9.70463858e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 8 7 7 6 6 6 1 1 1 1 1 1 -0.040065653 -0.004917625 -0.039782527 -0.007313148 0.036062553 -0.047398774 0.006217696 0.029854652 0.051695713 0.040955596 -0.009865783 0.038152965 0.016916021 -0.009959688 -0.015437205 -0.016826653 -0.011612940 0.014084122 0.000057401 -0.035649375 -0.001459728 -0.002849002 0.000976979 -0.009002079 0.003192645 -0.000139517 0.008794175 -0.001070734 0.004684132 -0.000366994 0.005510821 -0.001682784 0.003521918 -0.003272925 -0.000724649 0.003000573 0.003252268 -0.000376203 -0.003029209 0.000855049 0.004592135 0.000831122 -0.005559381 -0.001241886 -0.003604072 0.051695713 0.019156123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -527.533308228493 -527.533436297981 -0.000128069488 -527.533428139569 0.000008158412 -527.533437244053 -0.000009104484 -527.533438289189 -0.000001045136 -527.533438443175 -0.000000153986 -527.533438458566 -0.000000015391 -527.533438460793 -0.000000002227 -527.533438460916 -0.000000000123 -527.533438460915 0.000000000000 -527.533438461 10 5.254481609132e+02 -2.215495160878e+03 6.735331085409e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14782548. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 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 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 -18.837346 -18.837335 -18.834532 -18.834523 -14.236377 -14.236373 -10.048796 -9.938012 -9.937979 -1.150754 -1.139011 -0.993730 -0.993423 -0.827091 -0.681693 -0.674166 -0.655713 -0.536223 -0.524386 -0.508072 -0.486576 -0.472681 -0.467104 -0.462040 -0.414019 -0.400968 -0.395421 -0.392575 -0.365394 -0.302229 -0.299395 -0.288822 -0.278419 -0.271215 -0.269685 -0.158411 -0.154902 0.003874 0.010126 0.067105 0.078200 0.081610 0.110112 0.119136 0.134580 0.146864 0.149888 0.160291 0.177626 0.205454 0.213999 0.222259 0.227180 0.270242 0.291441 0.293805 0.308907 0.334717 0.345455 0.438613 0.451411 0.486091 0.501948 0.512172 0.536974 0.565047 0.582581 0.595935 0.601078 0.631417 0.671612 0.684300 0.698258 0.721095 0.768642 0.788550 0.800835 0.807360 0.901151 0.902906 1.003212 1.054167 1.067794 1.086383 1.097221 1.153918 1.179174 1.265381 1.269699 1.534592 1.608023 1.695358 1.759066 22.413397 22.584225 22.587745 31.209448 31.241059 41.400550 41.436996 41.504942 41.541793 29.116371 29.116442 29.116401 29.116407 22.047487 22.048113 15.958824 15.954570 15.955502 2.476459 2.576276 2.836607 2.832553 1.703523 1.423588 1.796807 2.430779 2.691853 2.249897 1.628957 2.006315 2.203967 2.416234 1.916015 1.380191 1.264403 1.221990 1.136755 1.216441 2.477276 2.515652 2.345633 2.379169 2.574116 2.592510 2.834936 2.831459 2.738932 3.319090 1.170079 1.382669 1.332632 2.922328 1.869776 2.143550 1.539059 1.458254 1.512374 1.427983 2.516058 2.426794 2.181913 1.663072 1.381026 1.081166 2.006681 1.683534 2.838185 2.957423 2.301157 2.422559 2.476574 2.448116 2.385190 2.445191 2.110701 2.387247 2.521654 2.373302 2.328744 2.253744 2.655197 2.291000 2.338954 2.392470 2.423556 2.820849 2.699530 2.874179 3.036757 2.809738 2.730427 2.642886 2.639392 2.591149 2.999160 3.334787 3.125853 3.723543 4.673825 5.083395 5.328148 5.357070 57.420484 57.376973 57.399113 80.076080 80.070931 105.853572 105.846130 105.838934 105.838419 5.254481609132D+02 PT466.400S 2017-07-10T19:17:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N C C C H H H H H H -0.157728 -0.165724 -0.166135 -0.157959 0.114267 0.113834 0.264928 -0.682372 -0.683415 0.279203 0.235066 0.246088 0.246047 0.279071 0.234830 0.00000 -14.23637 -10.04880 -9.93801 -9.93798 -1.15075 -1.13901 -0.99373 -0.99342 -0.82709 -0.68169 -0.67417 -0.65571 -0.53622 -0.52439 -0.50807 -0.48658 -0.47268 -0.46710 -0.46204 -0.41402 -0.40097 -0.39542 -0.39257 -0.36539 -0.30223 -0.29940 -0.28882 -0.27842 -0.27121 -0.26969 -0.15841 -0.15490 0.00387 0.01013 0.06711 0.07820 0.08161 0.11011 0.11914 0.13458 0.14686 0.14989 0.16029 0.17763 0.20545 0.21400 0.22226 0.22718 0.27024 0.29144 0.29380 0.30891 0.33472 0.34546 0.43861 0.45141 0.48609 0.50195 0.51217 0.53697 0.56505 0.58258 0.59593 0.60108 0.63142 0.67161 0.68430 0.69826 0.72110 0.76864 0.78855 0.80084 0.80736 0.90115 0.90291 1.00321 1.05417 1.06779 1.08638 1.09722 1.15392 1.17917 1.26538 1.26970 1.53459 1.60802 1.69536 1.75907 22.41340 22.58423 22.58775 31.20945 31.24106 41.40055 41.43700 41.50494 41.54179 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 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 -18.83735 -18.83734 -18.83453 -18.83452 -14.23638 -14.23637 -10.04880 -9.93801 -9.93798 -1.15075 -1.13901 -0.99373 -0.99342 -0.82709 -0.68169 -0.67417 -0.65571 -0.53622 -0.52439 -0.50807 -0.48658 -0.47268 -0.46710 -0.46204 -0.41402 -0.40097 -0.39542 -0.39257 -0.36539 -0.30223 -0.29940 -0.28882 -0.27842 -0.27121 -0.26969 -0.15841 -0.15490 0.00387 0.01013 0.06711 0.07820 0.08161 0.11011 0.11914 0.13458 0.14686 0.14989 0.16029 0.17763 0.20545 0.21400 0.22226 0.22718 0.27024 0.29144 0.29380 0.30891 0.33472 0.34546 0.43861 0.45141 0.48609 0.50195 0.51217 0.53697 0.56505 0.58258 0.59593 0.60108 0.63142 0.67161 0.68430 0.69826 0.72110 0.76864 0.78855 0.80084 0.80736 0.90115 0.90291 1.00321 1.05417 1.06779 1.08638 1.09722 1.15392 1.17917 1.26538 1.26970 1.53459 1.60802 1.69536 1.75907 22.41340 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13278 0.85878 0.99588 0.93171 1.03107 1.19647 1.05297 0.27039 0.39908 0.29947 1.13279 0.85876 0.99515 0.93336 1.30687 0.99937 0.97262 0.43053 0.27742 0.27134 1.13279 0.85876 0.99516 0.93337 1.30907 1.01854 0.95119 0.43118 0.29727 0.25089 1.13278 0.85878 0.99589 0.93171 1.02887 1.22175 1.02985 0.26982 0.40304 0.29612 1.15975 0.83053 0.90871 0.59452 0.97835 0.96655 0.94328 0.17007 0.20785 0.12244 1.15975 0.83053 0.90871 0.59460 0.97795 0.96637 0.94376 0.17041 0.18617 0.14378 1.17466 0.81373 0.77001 0.45553 0.69370 0.79774 0.96075 0.04426 0.00725 0.00338 1.17418 0.81433 0.72681 0.70139 0.94932 0.92712 0.86268 0.19313 0.19407 0.11900 1.17418 0.81433 0.72680 0.70134 0.94930 0.91306 0.87678 0.19309 0.18123 0.13193 0.50357 0.22272 0.50444 0.26411 0.50369 0.25008 0.50370 0.25002 0.50356 0.22275 0.50443 0.26411 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N C C C H H H H H H -0.168597 -0.178218 -0.178222 -0.168598 0.117944 0.117976 0.278984 -0.662030 -0.662032 0.273703 0.231446 0.246223 0.246280 0.273684 0.231457 0.00000 7.77284948e-03 -1.87119347e+00 -1.00082998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0198 -4.7561 -0.2544 4.7629 -61.8803 -50.6574 -52.0582 0.0220 -1.4033 0.0607 -7.0150 4.2079 2.8071 0.0220 -1.4033 0.0607 -0.0441 7.5343 -0.3788 -0.5470 -3.8749 -0.3065 0.4183 -1.3979 0.5432 4.2553 -620.5154 -354.9097 -309.7474 0.6013 -25.8335 -1.1192 -0.5794 -3.2081 -1.8430 -151.9654 -155.0100 -114.4425 0.0129 3.9862 0.4064 0 -527.5334385 7.994E-9 1.515E-4 -5.215479,3.1284808,2.0869982,0.0163635,-1.0433474,0.045102 C01 [X(C3H6N2O4)] 0.0077728 -1.8711935 -0.100083 @ 0.000164717 0.000027021 0.000208122 0.000031979 -0.000191736 0.000212726 -0.000069732 -0.000218824 -0.000247339 -0.000214781 0.000085461 -0.000203327 -0.000218249 0.000394379 0.000034235 0.000276714 0.000316372 0.000002170 -0.000011197 -0.000491824 -0.000045719 -0.000035087 0.000051938 0.000137365 0.000032703 0.000068549 -0.000089707 -0.000003286 -0.000018474 -0.000048522 0.000000288 -0.000003803 -0.000006791 -0.000017680 0.000001172 -0.000031849 0.000033627 -0.000000912 0.000035877 0.000012866 -0.000016197 0.000039699 0.000017118 -0.000003122 0.000003061 128.04309999999998 AuxInfo=1/0/N:8,9,7,5,6,1,3,2,4/E:(1,2)(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:15O1O1O1O1NNCCCHHHHHH/rB:;;;s1s3;s2s4;s5s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000136385 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H6N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.04309999999998 0 1 AuxInfo=1/0/N:8,9,7,5,6,1,3,2,4/E:(1,2)(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:15O1O1O1O1NNCCCHHHHHH/rB:;;;s1s3;s2s4;s5s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-496.inp" -scrdir="/scratch/" chk=000136385-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 000136385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 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 (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| 0.000396 0.000139 0.012732 0.005378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.929435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.9804238904 102 240 102 35 35 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.04309999999998 AuxInfo=1/0/N:8,9,7,5,6,1,3,2,4/E:(1,2)(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:15O1O1O1O1NNCCCHHHHHH/rB:;;;s1s3;s2s4;s5s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.541510 0.000000 2.282972 3.198667 0.000000 4.614711 2.282970 3.539696 0.000000 1.278435 2.826306 1.282484 3.481502 0.000000 3.482045 1.282402 2.825137 1.278465 2.476695 0.000000 2.453055 2.430036 2.429890 2.453428 1.578385 1.578750 0.000000 2.737530 2.933191 3.711799 3.449612 2.550369 2.510938 1.526405 0.000000 3.448531 3.712202 2.934294 2.738097 2.510588 2.550852 1.526360 2.589297 0.000000 2.693181 2.621340 3.934973 3.841985 2.766807 2.717793 2.178118 1.100649 3.530639 0.000000 3.833470 3.303754 4.554119 3.384841 3.508225 2.761714 2.157608 1.103664 2.844846 1.798468 0.000000 2.655565 3.934739 4.042668 4.381331 2.814734 3.481379 2.162222 1.101329 2.842859 1.790244 1.793209 0.000000 4.380602 4.042948 3.935607 2.656934 3.481218 2.815577 2.162552 2.843461 1.101307 3.845600 2.654772 3.194014 0.000000 3.841103 3.936289 2.622779 2.693388 2.717637 2.767478 2.178205 3.530748 1.100682 4.346567 3.837476 3.845007 1.790040 0.000000 3.383064 4.554353 3.305334 3.834038 2.761214 3.508621 2.157461 2.844621 1.103677 3.837093 3.212301 2.653848 1.793177 1.798414 0.000000 C3H6N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.04309999999998 AuxInfo=1/0/N:8,9,7,5,6,1,3,2,4/E:(1,2)(4,5)(6,7,8,9)/CRV:6.1,7.1,8.1,9.1/rA:15O1O1O1O1NNCCCHHHHHH/rB:;;;s1s3;s2s4;s5s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 2.1644590 1.4229167 1.3687388 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= 2211 NPrTT= 11532 LenC2= 2146 LenP2D= 8050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.60D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -527.031025948952 -527.170741772067 -0.139715823115 -527.422754355669 -0.252012583602 -526.415057529659 1.007696826010 -527.443342184781 -1.028284655122 -527.529836411064 -0.086494226282 -527.532937955748 -0.003101544684 -527.533222144822 -0.000284189074 -527.533330524398 -0.000108379577 -527.533337517372 -0.000006992974 -527.533454987614 -0.000117470242 -527.533454820544 0.000000167070 -527.533455082129 -0.000000261585 -527.533455000577 0.000000081551 -527.533455117169 -0.000000116591 -527.533455117603 -0.000000000435 -527.533455117584 0.000000000019 -527.533455117664 -0.000000000080 -527.533455117664 0.000000000000 -527.533455118 19 5.254480432492e+02 -2.215494943487e+03 6.735330212294e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14782716. IVT= 51184 IEndB= 51184 NGot= 402653184 MDV= 388802370 LenX= 388802370 LenY= 388791525 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14775083. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.89D-15 2.08D-09 XBig12= 1.61D+02 6.51D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.89D-15 2.08D-09 XBig12= 2.72D+02 5.12D+00. 45 vectors produced by pass 2 Test12= 4.89D-15 2.08D-09 XBig12= 4.24D-01 1.23D-01. 45 vectors produced by pass 3 Test12= 4.89D-15 2.08D-09 XBig12= 3.99D-04 3.01D-03. 33 vectors produced by pass 4 Test12= 4.89D-15 2.08D-09 XBig12= 7.32D-08 3.45D-05. 4 vectors produced by pass 5 Test12= 4.89D-15 2.08D-09 XBig12= 1.19D-11 5.28D-07. 2 vectors produced by pass 6 Test12= 4.89D-15 2.08D-09 XBig12= 3.66D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 219 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.739 -0.018 58.576 -9.463 0.003 63.578 152.126 -0.112 117.821 -67.318 0.028 170.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT284S 2017-07-10T19:19:17.000+02:00 -18.83735 -18.83734 -18.83453 -18.83453 -14.23638 -14.23637 -10.04880 -9.93801 -9.93798 -1.15075 -1.13901 -0.99373 -0.99342 -0.82709 -0.68170 -0.67417 -0.65571 -0.53622 -0.52439 -0.50807 -0.48658 -0.47268 -0.46710 -0.46204 -0.41402 -0.40097 -0.39542 -0.39258 -0.36539 -0.30223 -0.29940 -0.28882 -0.27842 -0.27121 -0.26969 -0.15841 -0.15490 0.00387 0.01013 0.06710 0.07820 0.08161 0.11010 0.11913 0.13457 0.14685 0.14988 0.16028 0.17762 0.20545 0.21400 0.22226 0.22717 0.27023 0.29144 0.29378 0.30887 0.33471 0.34546 0.43860 0.45140 0.48607 0.50194 0.51217 0.53696 0.56503 0.58258 0.59592 0.60107 0.63141 0.67160 0.68429 0.69826 0.72109 0.76864 0.78854 0.80083 0.80736 0.90114 0.90290 1.00322 1.05417 1.06779 1.08638 1.09722 1.15392 1.17917 1.26538 1.26970 1.53460 1.60803 1.69537 1.75907 22.41340 22.58423 22.58775 31.20945 31.24106 41.40055 41.43699 41.50494 41.54179 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N C C C H H H H H H -0.168591 -0.178203 -0.178211 -0.168599 0.117933 0.118005 0.278911 -0.662031 -0.662127 0.273712 0.231467 0.246245 0.246305 0.273709 0.231474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O N N C C C -0.168591 -0.178203 -0.178211 -0.168599 0.117933 0.118005 0.278911 0.089393 0.089361 0.00000 -1.13450519e-03 1.87391254e+00 -1.03020891e-03 6.77389002e+01 -1.81277526e-02 5.85758836e+01 -9.46331595e+00 2.70019897e-03 6.35776494e+01 0.0006 0.0010 0.0012 2.6987 12.1022 17.6749 51.4288 55.7236 167.1259 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 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 51.3673 55.7162 167.1251 199.5158 231.8014 254.0878 271.1658 325.9892 337.3913 392.2894 438.8283 504.8998 592.3835 659.3777 688.8277 751.2287 762.0562 913.6006 950.6410 1003.6221 1137.0801 1175.6762 1184.2539 1227.9515 1253.9389 1383.5789 1403.6022 1418.5111 1425.2497 1448.7695 1461.9017 1467.4824 1477.3952 3013.3587 3015.8190 3113.0103 3117.6676 3134.0752 3135.0215 9.7913 14.0483 7.6467 1.0754 1.0823 2.9443 4.4223 3.2763 2.7098 10.5525 7.4289 5.1152 4.0229 4.7998 8.3979 9.2485 12.4969 2.7783 1.3868 1.2917 1.9459 2.0599 11.0049 12.0927 5.0818 1.2952 1.3143 3.4900 7.3613 1.0501 1.2107 1.0688 1.0490 1.0360 1.0364 1.1001 1.0991 1.1009 1.1014 0.0152 0.0257 0.1258 0.0252 0.0343 0.1120 0.1916 0.2051 0.1817 0.9568 0.8429 0.7683 0.8318 1.2295 2.3477 3.0751 4.2759 1.3663 0.7384 0.7665 1.4824 1.6775 9.0934 10.7432 4.7078 1.4609 1.5256 4.1375 8.8102 1.2987 1.5245 1.3561 1.3490 5.5425 5.5537 6.2813 6.2946 6.3713 6.3777 0.8279 0.0131 5.0313 0.1778 0.2771 0.0361 4.0476 1.5319 3.4201 1.3077 5.2205 6.2139 0.4512 0.4997 2.0696 61.8946 14.3323 0.0075 1.3389 0.0570 1.4887 15.9715 131.8033 41.8410 20.1032 103.7871 52.2857 30.1960 179.0096 10.7766 3.6180 7.3110 34.1284 1.7015 6.3619 0.7255 7.7885 2.5878 2.8742 8 8 8 8 7 7 6 6 6 1 1 1 1 1 1 0.17 -0.22 0.32 -0.19 -0.16 -0.14 -0.20 0.17 -0.16 0.17 0.20 0.31 -0.01 0.00 0.03 -0.01 0.00 0.03 0.00 0.00 -0.09 0.03 0.12 -0.16 0.04 -0.12 -0.16 -0.03 0.21 -0.10 0.07 0.08 -0.20 0.08 0.18 -0.22 0.08 -0.18 -0.22 -0.02 -0.21 -0.10 0.08 -0.08 -0.20 -0.16 0.35 -0.19 -0.08 -0.31 -0.36 0.07 -0.30 0.35 0.17 0.36 0.20 -0.02 -0.01 0.07 0.02 -0.01 -0.07 0.00 -0.04 0.00 0.10 -0.03 0.01 -0.10 -0.04 -0.02 0.12 -0.03 0.02 0.14 -0.07 -0.04 0.13 0.01 0.06 -0.12 0.00 -0.07 -0.12 -0.04 -0.02 -0.14 -0.08 0.02 0.11 -0.16 0.06 -0.33 -0.07 -0.14 0.33 -0.07 0.14 -0.11 -0.16 -0.06 0.12 0.01 0.05 -0.12 0.01 -0.05 0.00 0.15 0.00 -0.01 0.17 -0.02 0.01 0.17 0.02 0.20 0.19 0.03 -0.12 0.36 -0.14 -0.15 -0.01 0.04 0.15 -0.01 -0.04 -0.20 0.19 -0.03 0.12 0.36 0.14 -0.01 0.01 -0.01 0.03 0.00 0.01 -0.03 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 -0.03 -0.01 0.00 0.03 -0.01 0.00 0.35 -0.02 0.05 -0.22 0.30 -0.19 -0.27 -0.32 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