Gaussian 09 GINC-KIMIK2021 CBGUSER 000070291 EM64L-G09RevD.01 9-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 140.0951 0 1 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:21O1O1C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26019.inp" -scrdir="/scratch/" chk=000070291.chk nprocshared=4 mem=7GB #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 000070291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 5 7 8 9 9 9 10 10 10 11 11 11 6 7 4 6 9 7 10 6 8 11 8 12 13 14 15 16 17 18 19 20 21 1.229 1.2279 1.3461 1.497 1.5054 1.4923 1.5045 1.484 1.3348 1.4978 1.4727 1.0855 1.0948 1.0922 1.0959 1.0958 1.0948 1.0922 1.095 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 6 3 3 7 6 6 8 1 1 3 2 2 4 5 5 7 3 3 3 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 9 9 7 10 10 8 11 11 3 5 5 4 8 8 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 120.7258 125.0293 114.2404 120.2567 125.3443 114.3945 120.0316 117.4117 122.5567 121.0688 120.4307 118.5001 122.0166 119.7303 118.2528 122.2226 121.1612 116.6162 110.1383 113.504 110.5518 108.1721 108.3802 105.8871 110.5685 110.1409 113.4632 108.3486 105.8894 108.2232 110.4543 112.0059 110.4596 107.61 108.5747 107.6058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 10 10 3 3 3 7 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 2 2 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 8 7 10 7 10 1 5 1 5 13 14 15 13 14 15 2 8 2 8 16 17 18 16 17 18 1 3 1 3 7 12 7 12 19 20 21 19 20 21 5 12 5 12 -1.2691 177.911 177.9143 -2.9056 -178.8233 0.9554 1.91 -178.3112 107.8122 -13.635 -132.4412 -72.9576 165.5951 46.7889 -178.8638 0.9128 1.8706 -178.3528 -133.258 107.0224 -14.4644 45.9644 -73.7552 164.758 179.5306 -0.2496 -0.5032 179.7166 -0.0826 179.9297 179.9531 -0.0347 -59.9544 -179.8885 60.1791 120.0109 0.0768 -119.8556 179.5701 -0.4416 -0.2118 179.7765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3594 LenP2D= 12865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.04D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00090 0.00788 0.00922 0.01158 0.01402 0.01455 0.01647 0.02071 0.02230 0.03960 0.04367 0.06046 0.06913 0.07034 0.07141 0.07240 0.07525 0.15562 0.15815 0.15972 0.16003 0.16011 0.16031 0.16051 0.16093 0.16231 0.16384 0.20275 0.23262 0.23689 0.24899 0.25010 0.25078 0.25221 0.25585 0.31667 0.31707 0.32123 0.32463 0.32564 0.33231 0.33951 0.34076 0.34201 0.34235 0.34246 0.34269 0.34402 0.34525 0.34901 0.35280 0.35622 0.55006 0.62424 0.73772 0.91755 RFO step: Lambda=-1.56734469D-08. 1 2 3 0.00227915 0.00000507 0.00000000 0.00000493 0.00000017 0.00000017 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 A36 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 2.40908 2.41164 2.60937 2.83252 2.85554 2.83560 2.85347 2.84463 2.58652 2.84740 2.80050 2.07129 2.09096 2.09170 2.08046 2.08081 2.09122 2.09181 2.08879 2.08261 2.08866 2.10215 2.13644 2.04459 2.09156 2.14272 2.04891 2.07351 2.04615 2.16353 2.10948 2.08601 2.08770 2.11183 2.09467 2.07669 2.13476 2.12896 2.01947 1.93999 1.93881 1.92636 1.86224 1.89926 1.89534 1.92276 1.94063 1.93988 1.89944 1.89757 1.86186 1.93040 1.94474 1.93090 1.90454 1.84541 1.90500 -0.00049 3.14035 3.14097 -0.00138 -3.13819 0.00294 0.00352 -3.13853 1.00737 -1.06339 3.11645 -2.13435 2.07808 -0.02528 3.14082 -0.00136 -0.00006 3.14094 3.13544 1.02812 -1.04328 -0.00689 -2.11420 2.09758 3.13761 -0.00353 -0.00376 3.13828 0.00170 -3.14072 -3.14013 0.00064 -1.02361 3.13786 1.01520 2.11822 -0.00350 -2.12616 -3.14145 0.00092 0.00073 -3.14009 -0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00002 0.00004 0.00000 -0.00001 0.00002 0.00005 -0.00001 0.00002 0.00005 0.00002 0.00012 -0.00006 0.00000 0.00000 0.00010 -0.00005 0.00001 0.00000 0.00000 0.00002 -0.00008 0.00006 0.00004 -0.00009 0.00005 0.00002 -0.00002 0.00001 0.00005 0.00001 -0.00006 0.00003 0.00002 -0.00006 0.00004 -0.00002 -0.00002 -0.00012 0.00013 -0.00003 -0.00014 -0.00035 0.00052 -0.00005 -0.00011 0.00013 -0.00030 0.00049 -0.00014 -0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00004 0.00039 0.00032 0.00032 0.00025 -0.00051 -0.00043 -0.00044 -0.00036 0.00370 0.00387 0.00316 0.00363 0.00380 0.00309 -0.00044 -0.00027 -0.00037 -0.00020 0.00345 0.00394 0.00411 0.00338 0.00387 0.00404 0.00042 0.00034 0.00029 0.00020 -0.00023 -0.00007 -0.00008 0.00008 -0.00004 -0.00005 -0.00010 -0.00018 -0.00019 -0.00024 0.00036 0.00021 0.00019 0.00004 -0.00003 -0.00002 -0.00002 -0.00006 0.00003 0.00006 0.00000 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00005 -0.00002 0.00005 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00011 -0.00010 -0.00001 0.00008 -0.00006 0.00000 -0.00006 0.00006 0.00002 -0.00005 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00002 0.00000 0.00006 0.00000 -0.00002 0.00003 -0.00004 0.00012 -0.00023 0.00007 0.00005 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00019 -0.00002 -0.00046 -0.00029 0.00005 0.00008 0.00030 0.00033 0.00109 0.00104 0.00105 0.00084 0.00078 0.00080 0.00012 0.00011 -0.00004 -0.00005 0.00118 0.00147 0.00136 0.00135 0.00164 0.00153 0.00016 0.00013 0.00007 0.00004 -0.00022 -0.00014 -0.00012 -0.00004 -0.00003 -0.00006 -0.00006 -0.00012 -0.00015 -0.00015 0.00009 0.00002 0.00011 0.00003 -0.00006 -0.00006 0.00000 -0.00002 0.00003 0.00005 0.00001 0.00010 -0.00004 0.00001 0.00003 0.00001 0.00012 -0.00008 -0.00006 -0.00002 0.00016 -0.00010 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00008 0.00006 0.00007 -0.00004 -0.00003 0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00001 -0.00017 0.00015 -0.00003 -0.00008 -0.00036 0.00049 -0.00003 -0.00015 0.00024 -0.00053 0.00056 -0.00009 -0.00002 0.00002 -0.00003 0.00003 -0.00005 0.00004 0.00019 0.00030 -0.00014 -0.00004 -0.00046 -0.00035 -0.00014 -0.00003 0.00479 0.00491 0.00421 0.00447 0.00458 0.00388 -0.00032 -0.00016 -0.00042 -0.00025 0.00463 0.00541 0.00547 0.00473 0.00552 0.00557 0.00058 0.00047 0.00036 0.00025 -0.00045 -0.00020 -0.00021 0.00003 -0.00007 -0.00011 -0.00016 -0.00030 -0.00035 -0.00039 0.00046 0.00023 0.00030 0.00007 2.40902 2.41158 2.60938 2.83250 2.85556 2.83564 2.85349 2.84473 2.58648 2.84741 2.80052 2.07130 2.09108 2.09161 2.08040 2.08078 2.09137 2.09171 2.08880 2.08260 2.08866 2.10217 2.13647 2.04455 2.09158 2.14270 2.04890 2.07352 2.04607 2.16360 2.10955 2.08596 2.08767 2.11184 2.09469 2.07666 2.13477 2.12894 2.01948 1.93981 1.93896 1.92633 1.86216 1.89890 1.89583 1.92273 1.94048 1.94013 1.89891 1.89812 1.86177 1.93038 1.94476 1.93087 1.90457 1.84536 1.90504 -0.00030 3.14064 3.14082 -0.00142 -3.13865 0.00259 0.00338 -3.13855 1.01217 -1.05848 3.12065 -2.12988 2.08266 -0.02139 3.14050 -0.00152 -0.00048 3.14069 3.14006 1.03354 -1.03781 -0.00216 -2.10869 2.10315 3.13819 -0.00306 -0.00340 3.13853 0.00126 -3.14092 -3.14034 0.00067 -1.02368 3.13775 1.01504 2.11791 -0.00384 -2.12655 -3.14100 0.00115 0.00102 -3.14002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.008426 0.002279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.609966e-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 5 5 7 8 9 9 9 10 10 10 11 11 11 6 7 4 6 9 7 10 6 8 11 8 12 13 14 15 16 17 18 19 20 21 1.2748 1.2762 1.3808 1.4989 1.5111 1.5005 1.51 1.5053 1.3687 1.5068 1.482 1.0961 1.1065 1.1069 1.1009 1.1011 1.1066 1.1069 1.1053 1.1021 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 6 3 3 7 6 6 8 1 1 3 2 2 4 5 5 7 3 3 3 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 9 9 7 10 10 8 11 11 3 5 5 4 8 8 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 120.4445 122.4091 117.1464 119.8376 122.7686 117.3938 118.8031 117.2356 123.9613 120.8644 119.5193 119.6163 120.9988 120.0155 118.9856 122.3125 121.9805 115.707 111.153 111.0856 110.372 106.6984 108.8195 108.5948 110.1658 111.1899 111.1472 108.83 108.7226 106.6766 110.604 111.4254 110.6327 109.1219 105.7341 109.1486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 10 10 3 3 3 7 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 2 2 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 7 10 7 10 1 5 1 5 13 14 15 13 14 15 2 8 2 8 16 17 18 16 17 18 1 3 1 3 7 12 7 12 19 20 21 19 20 21 5 12 5 -0.0283 179.9287 179.9641 -0.0789 -179.8053 0.1685 0.2019 -179.8243 57.7183 -60.9275 178.5592 -122.289 119.0652 -1.4482 179.9558 -0.0782 -0.0035 179.9626 179.6473 58.9071 -59.7756 -0.3948 -121.135 120.1823 179.7716 -0.2025 -0.2155 179.8104 0.0977 -179.9498 -179.9162 0.0364 -58.6487 179.7859 58.1666 121.3649 -0.2005 -121.8198 -179.9919 0.0527 0.0417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:21O1O1C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.319420 0.000000 2.377097 3.580171 0.000000 3.581885 2.382778 1.346092 0.000000 2.358058 3.552870 2.561973 2.896736 0.000000 1.229007 4.090542 1.497042 2.472307 1.484043 0.000000 4.092013 1.227897 2.462370 1.492301 2.459019 2.863050 0.000000 3.550468 2.338800 2.870885 2.544853 1.334816 2.442730 1.472664 0.000000 2.768208 4.908931 1.505409 2.530718 3.890347 2.521496 3.889884 4.367650 0.000000 4.907147 2.784481 2.533531 1.504542 4.392459 3.899631 2.518977 3.874845 3.081187 0.000000 2.809117 4.824146 3.916325 4.392143 1.497818 2.548046 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|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|21 H 1S|2S 1.13248 0.85916 0.97732 0.84636 1.19719 1.25885 0.93047 0.27866 0.32673 0.33864 1.13249 0.85916 0.97759 0.84663 1.21493 1.24153 0.92841 0.30632 0.32311 0.33861 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-0.2322 -0.2000 -0.8148 0.2805 -0.0138 8.6591 -2.8490 -0.1092 0.9650 -0.8873 0.2031 0.0804 -1274.2316 -926.6858 -82.7292 -33.4529 -0.9257 -16.0781 0.3525 2.0615 1.4940 -408.3577 -210.4274 -168.8874 -2.6265 -1.8560 20.3780 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:21O1O1C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.437681 0.000000 2.415051 3.653060 0.000000 3.654740 2.419244 1.380822 0.000000 2.404627 3.640001 2.596690 2.944861 0.000000 1.274829 4.162978 1.498906 2.500172 1.505316 0.000000 4.161696 1.276187 2.494004 1.500533 2.497622 2.886919 0.000000 3.623604 2.391025 2.907366 2.569629 1.368726 2.474826 1.481959 0.000000 2.853365 4.952556 1.511084 2.535083 3.954505 2.568454 3.907727 4.415365 0.000000 4.952234 2.863200 2.538460 1.509992 4.451602 3.912917 2.572289 3.929610 3.007989 0.000000 2.832410 4.930229 3.949981 4.448310 1.506777 2.571461 3.908556 2.539291 5.138601 5.956714 0.000000 4.552527 2.598454 4.000144 3.535195 2.159618 3.494299 2.192438 1.096082 5.509638 4.763284 2.809267 0.000000 3.638047 5.189179 2.171267 2.857218 4.622260 3.323346 4.275522 4.949659 1.106488 2.960595 5.843995 6.018601 0.000000 3.606587 5.208845 2.170720 2.876572 4.604935 3.302826 4.286993 4.945298 1.106879 3.003130 5.817257 6.014346 1.775759 0.000000 2.352651 5.797935 2.157239 3.430703 4.098714 2.595998 4.650112 4.859563 1.100934 4.090610 5.022683 5.945092 1.795078 1.792873 0.000000 5.796351 2.360570 3.430771 2.153813 4.890112 4.652819 2.597230 4.075575 4.089976 1.101116 6.381683 4.704175 4.027472 4.065159 5.159124 0.000000 5.197251 3.637187 2.870004 2.170874 4.984933 4.286003 3.320113 4.590845 2.978078 1.106626 6.458665 5.453994 3.074218 2.566313 4.048278 1.795456 0.000000 5.200415 3.627339 2.874925 2.170574 4.984007 4.288218 3.313971 4.586390 2.990050 1.106936 6.458534 5.448007 2.536042 3.141756 4.047995 1.794503 1.775663 0.000000 2.797735 5.595836 4.264003 4.919102 2.159713 2.846291 4.537794 3.264890 5.290832 6.407879 1.105340 3.582580 6.136458 5.843814 5.041721 6.906645 6.742821 6.972548 0.000000 3.921226 4.961061 4.760730 5.007148 2.167514 3.512979 4.155850 2.676204 6.065675 6.479613 1.102071 2.488511 6.733895 6.711295 6.048988 6.739090 7.045368 7.042702 1.798451 0.000000 2.789074 5.599386 4.263803 4.920885 2.160021 2.843220 4.540547 3.267593 5.290144 6.410098 1.105270 3.586606 5.880484 6.109835 5.030325 6.911418 6.971725 6.745171 1.762380 1.798693 0.000000 1.4656043 1.0638752 0.6236359 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3579 LenP2D= 12777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.28D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.479816510359 -498.565500254639 -0.085683744280 -498.650912149486 -0.085411894848 -498.222233306784 0.428678842702 -498.700120379313 -0.477887072529 -498.734286487645 -0.034166108332 -498.736363540302 -0.002077052657 -498.736789383191 -0.000425842889 -498.736803790548 -0.000014407357 -498.736804926135 -0.000001135586 -498.736858642672 -0.000053716537 -498.736858754400 -0.000000111728 -498.736858732091 0.000000022308 -498.736858784754 -0.000000052663 -498.736858792716 -0.000000007962 -498.736858793405 -0.000000000689 -498.736858793460 -0.000000000055 -498.736858793471 -0.000000000011 -498.736858793 18 4.970230112552e+02 -2.339969512047e+03 7.559536682878e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.05445047e-02 2.89093125e-01 4.16454101e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.046585838 0.038449738 0.000510605 -0.051208462 -0.039593440 -0.000459988 0.017962615 0.021373182 -0.003449831 -0.025700251 -0.011638914 0.003482157 0.025954901 0.004408514 0.000470585 -0.041441774 -0.027792122 -0.000623864 0.042555208 0.029016581 0.000603003 -0.017266489 -0.014142878 -0.000445916 -0.003947574 -0.000187335 -0.003584850 0.000668714 0.004269199 0.003864043 0.000481596 -0.003150975 0.000033750 -0.001506200 -0.007455115 -0.000136719 0.004073460 0.004760853 0.004629715 -0.007016636 -0.000872596 0.000848920 0.007388543 0.001631230 -0.000015245 -0.002856363 -0.007066009 -0.000125021 -0.005431964 -0.002925119 -0.004792301 0.001955204 0.006825940 -0.000853188 0.005423029 0.004681369 -0.002708618 -0.002045081 -0.005279820 -0.000034664 0.005371686 0.004687714 0.002787428 0.051208462 0.016130426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.748214487052 -498.748225795620 -0.000011308568 -498.748225152743 0.000000642876 -498.748225867142 -0.000000714399 -498.748225876505 -0.000000009363 -498.748225881024 -0.000000004520 -498.748225881662 -0.000000000638 -498.748225881735 -0.000000000073 -498.748225881731 0.000000000004 -498.748225882 9 4.962968385704e+02 -2.323349233497e+03 7.480910250596e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -18.776619 -18.773282 -10.005578 -10.002856 -9.951478 -9.944509 -9.944097 -9.933007 -9.906822 -9.902159 -9.902048 -0.966321 -0.960922 -0.789955 -0.749388 -0.681546 -0.668510 -0.627355 -0.600188 -0.538402 -0.519043 -0.476787 -0.430326 -0.416984 -0.401287 -0.390140 -0.384539 -0.381584 -0.374224 -0.370836 -0.359994 -0.357308 -0.348842 -0.346737 -0.330356 -0.327345 -0.261531 -0.242822 -0.227111 -0.217176 -0.158250 -0.053429 -0.035575 0.070422 0.077025 0.090088 0.101642 0.110821 0.118327 0.128652 0.140196 0.145120 0.155215 0.163443 0.164074 0.177096 0.188733 0.199486 0.201847 0.216113 0.223724 0.227520 0.242503 0.248907 0.267809 0.274021 0.286384 0.288598 0.310358 0.327640 0.336786 0.348723 0.358269 0.361321 0.379112 0.393229 0.401223 0.417235 0.427556 0.431366 0.449942 0.456017 0.458754 0.472273 0.521356 0.535402 0.540058 0.558384 0.599097 0.640199 0.694340 0.738671 0.745539 0.757729 0.773826 0.796377 0.839747 0.864854 0.874015 0.890146 0.907141 0.959770 0.989459 0.993266 1.014127 1.057683 1.069044 1.086340 1.110580 1.117834 1.136953 1.150108 1.181916 1.223386 1.282459 1.329482 1.352227 1.625742 1.712981 22.272475 22.521410 22.544234 22.581338 22.611552 22.617813 22.638173 22.694837 22.762338 41.514551 41.549675 29.116926 29.117160 15.954717 15.955349 15.954769 15.953869 15.954564 15.953014 15.955622 15.955295 15.955526 2.603691 2.621876 1.616784 1.534358 1.582273 1.427042 1.533683 1.665582 1.473469 1.693168 1.248256 1.575525 0.992798 1.755873 0.973873 1.551919 1.324555 1.153232 1.930992 1.288882 1.273445 1.227970 1.502557 1.593087 1.491909 1.673068 1.271528 2.381540 2.358674 1.979917 1.453160 2.033647 1.949418 1.171319 1.196012 1.099127 1.123897 1.322591 1.361655 1.041191 1.341345 1.096250 0.903625 1.170539 1.170570 1.179506 1.491496 0.912755 1.500035 1.241823 1.629693 1.351386 1.180585 1.678063 2.088092 2.589383 1.304893 1.879884 2.560891 2.075279 1.338639 1.415686 1.856258 1.829229 1.461956 2.082966 2.453106 1.367214 1.689037 2.531864 2.385202 1.470914 3.190149 2.282208 2.558917 1.603618 3.140115 2.363697 2.265803 2.103907 2.201913 2.640316 2.655914 2.589245 2.495013 2.567460 2.874503 2.906981 3.056950 2.617973 3.055207 2.756080 2.634692 2.837515 2.520029 2.962851 2.833925 2.785906 2.692637 2.555932 2.695858 2.618769 2.972196 2.589177 2.821885 2.671431 5.150259 5.235077 57.418171 57.409890 57.411831 57.395459 57.388926 57.390489 57.396959 57.396774 57.389398 105.845478 105.840680 4.962968385704D+02 PT1654.100S Fri Jun 9 07:12:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.145868 -0.168786 0.189472 0.164796 0.441331 -0.091012 0.055752 -0.561207 -0.787053 -0.786030 -0.780180 0.275507 0.250517 0.224725 0.258943 0.260054 0.251003 0.224196 0.249339 0.224572 0.249928 0.00000 -9.94451 -9.94410 -9.93301 -9.90682 -9.90216 -9.90205 -0.96632 -0.96092 -0.78995 -0.74939 -0.68155 -0.66851 -0.62736 -0.60019 -0.53840 -0.51904 -0.47679 -0.43033 -0.41698 -0.40129 -0.39014 -0.38454 -0.38158 -0.37422 -0.37084 -0.35999 -0.35731 -0.34884 -0.34674 -0.33036 -0.32735 -0.26153 -0.24282 -0.22711 -0.21718 -0.15825 -0.05343 -0.03557 0.07042 0.07703 0.09009 0.10164 0.11082 0.11833 0.12865 0.14020 0.14512 0.15521 0.16344 0.16407 0.17710 0.18873 0.19949 0.20185 0.21611 0.22372 0.22752 0.24250 0.24891 0.26781 0.27402 0.28638 0.28860 0.31036 0.32764 0.33679 0.34872 0.35827 0.36132 0.37911 0.39323 0.40122 0.41724 0.42756 0.43137 0.44994 0.45602 0.45875 0.47227 0.52136 0.53540 0.54006 0.55838 0.59910 0.64020 0.69434 0.73867 0.74554 0.75773 0.77383 0.79638 0.83975 0.86485 0.87402 0.89015 0.90714 0.95977 0.98946 0.99327 1.01413 1.05768 1.06904 1.08634 1.11058 1.11783 1.13695 1.15011 1.18192 1.22339 1.28246 1.32948 1.35223 1.62574 1.71298 22.27247 22.52141 22.54423 22.58134 22.61155 22.61781 22.63817 22.69484 22.76234 41.51455 41.54968 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 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 -18.77662 -18.77328 -10.00558 -10.00286 -9.95148 -9.94451 -9.94410 -9.93301 -9.90682 -9.90216 -9.90205 -0.96632 -0.96092 -0.78995 -0.74939 -0.68155 -0.66851 -0.62736 -0.60019 -0.53840 -0.51904 -0.47679 -0.43033 -0.41698 -0.40129 -0.39014 -0.38454 -0.38158 -0.37422 -0.37084 -0.35999 -0.35731 -0.34884 -0.34674 -0.33036 -0.32735 -0.26153 -0.24282 -0.22711 -0.21718 -0.15825 -0.05343 -0.03557 0.07042 0.07703 0.09009 0.10164 0.11082 0.11833 0.12865 0.14020 0.14512 0.15521 0.16344 0.16407 0.17710 0.18873 0.19949 0.20185 0.21611 0.22372 0.22752 0.24250 0.24891 0.26781 0.27402 0.28638 0.28860 0.31036 0.32764 0.33679 0.34872 0.35827 0.36132 0.37911 0.39323 0.40122 0.41724 0.42756 0.43137 0.44994 0.45602 0.45875 0.47227 0.52136 0.53540 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0.91514 0.74484 -0.12910 -0.09195 0.21571 1.17446 0.81380 0.75635 0.46849 0.92198 0.89693 0.73820 -0.10402 -0.09818 0.20679 1.17449 0.81387 0.76581 0.39505 0.93192 0.89813 0.71910 -0.10557 -0.22515 0.20527 1.17459 0.81367 0.78683 0.42957 0.89089 0.90007 0.68635 0.12347 0.12914 0.18710 1.17459 0.81378 0.79095 0.37026 0.89085 0.90340 0.68778 0.09397 0.06353 0.18575 1.17442 0.81392 0.75558 0.58038 0.90234 0.95240 0.74997 0.16134 0.20279 0.22828 1.17416 0.81432 0.72087 0.73475 0.95952 0.86390 0.92007 0.25455 0.14868 0.21186 1.17416 0.81432 0.72123 0.73345 0.87561 0.94844 0.91997 0.15833 0.24194 0.21120 1.17417 0.81433 0.72411 0.72712 0.87255 0.93305 0.93486 0.14087 0.22144 0.23114 0.50955 0.22083 0.50558 0.26454 0.50521 0.26304 0.50454 0.21556 0.50423 0.21615 0.50521 0.26445 0.50505 0.26397 0.50353 0.24539 0.51003 0.26773 0.50352 0.24506 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.181491 -0.203540 0.248844 0.225204 0.427078 -0.121686 0.025143 -0.521432 -0.802662 -0.798641 -0.773638 0.269619 0.229881 0.231752 0.279902 0.279620 0.230338 0.230975 0.251077 0.222240 0.251418 0.00000 6.04059138e-02 3.22819926e-01 -3.04796875e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1535 0.8205 -0.0775 0.8384 -68.4614 -66.3822 -64.4448 -14.7954 1.1235 0.9331 -2.0319 0.0473 1.9846 -14.7954 1.1235 0.9331 2.2327 1.2736 -2.8096 8.2421 -1.4367 -0.9581 -0.0091 0.9847 -1.4169 -0.6119 -1304.7437 -949.6732 -90.3978 -27.4806 37.2496 -11.4610 27.2058 29.2235 24.5329 -414.6364 -221.5532 -174.4960 15.3744 16.0397 13.3236 0 -498.7482259 9.515E-9 1.971E-5 -1.5106807,0.0351596,1.475521,-10.9999988,0.8352724,0.6937538 C01 [X(C9H10O2)] 0.0604059 0.3228199 -0.0304797 @ -0.000020294 -0.000033154 0.000007214 0.000029757 0.000023102 -0.000006316 0.000006137 -0.000019529 0.000029422 0.000003034 0.000001105 -0.000012850 -0.000012093 -0.000043891 0.000018167 0.000010348 0.000068287 -0.000010802 -0.000029960 -0.000036520 -0.000006464 0.000012977 0.000017930 -0.000010982 0.000019921 0.000017762 -0.000047651 0.000004499 -0.000017317 0.000057375 0.000001836 -0.000000751 0.000004564 0.000005107 -0.000000076 -0.000006066 -0.000009632 0.000002845 0.000014048 -0.000005497 -0.000000740 0.000013852 -0.000015726 -0.000012838 0.000015680 0.000005410 0.000001345 -0.000024982 -0.000011953 0.000007471 -0.000022925 0.000000725 0.000006316 -0.000019526 0.000004430 0.000006775 0.000003215 0.000001928 0.000005667 0.000002468 -0.000000955 0.000006213 0.000002561 140.0951 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:21O1O1C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000070291 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:21O1O1C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15774.inp" -scrdir="/scratch/" chk=000070291-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000122 0.000035 0.033570 0.008991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.729301e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 580.2131447401 130 304 130 40 40 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:21O1O1C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.437681 0.000000 2.415050 3.653061 0.000000 3.654740 2.419245 1.380821 0.000000 2.404627 3.640002 2.596690 2.944861 0.000000 1.274829 4.162978 1.498906 2.500172 1.505315 0.000000 4.161696 1.276188 2.494005 1.500534 2.497622 2.886919 0.000000 3.623604 2.391025 2.907367 2.569630 1.368727 2.474826 1.481959 0.000000 2.853365 4.952556 1.511085 2.535083 3.954505 2.568454 3.907728 4.415366 0.000000 4.952233 2.863200 2.538460 1.509992 4.451602 3.912917 2.572290 3.929610 3.007989 0.000000 2.832409 4.930229 3.949981 4.448309 1.506776 2.571460 3.908556 2.539291 5.138601 5.956714 0.000000 4.552526 2.598455 4.000144 3.535195 2.159618 3.494298 2.192437 1.096081 5.509638 4.763284 2.809267 0.000000 3.638047 5.189179 2.171268 2.857218 4.622260 3.323346 4.275523 4.949660 1.106487 2.960595 5.843995 6.018601 0.000000 3.606586 5.208845 2.170719 2.876572 4.604935 3.302827 4.286993 4.945298 1.106879 3.003130 5.817257 6.014346 1.775759 0.000000 2.352650 5.797935 2.157239 3.430703 4.098713 2.595998 4.650112 4.859564 1.100934 4.090610 5.022682 5.945092 1.795077 1.792874 0.000000 5.796351 2.360570 3.430772 2.153813 4.890112 4.652819 2.597230 4.075575 4.089976 1.101117 6.381683 4.704175 4.027473 4.065158 5.159125 0.000000 5.197251 3.637186 2.870004 2.170874 4.984933 4.286003 3.320113 4.590845 2.978079 1.106625 6.458664 5.453994 3.074219 2.566313 4.048279 1.795456 0.000000 5.200415 3.627339 2.874925 2.170573 4.984007 4.288217 3.313971 4.586390 2.990050 1.106935 6.458534 5.448007 2.536043 3.141756 4.047995 1.794504 1.775662 0.000000 2.797735 5.595836 4.264003 4.919102 2.159712 2.846290 4.537794 3.264890 5.290832 6.407879 1.105340 3.582580 6.136458 5.843813 5.041720 6.906645 6.742821 6.972547 0.000000 3.921226 4.961062 4.760730 5.007149 2.167515 3.512979 4.155850 2.676204 6.065675 6.479613 1.102072 2.488511 6.733895 6.711295 6.048988 6.739091 7.045368 7.042702 1.798451 0.000000 2.789075 5.599387 4.263804 4.920886 2.160021 2.843220 4.540547 3.267593 5.290145 6.410099 1.105271 3.586606 5.880484 6.109836 5.030325 6.911419 6.971726 6.745171 1.762380 1.798693 0.000000 C9H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:21O1O1C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4656041 1.0638752 0.6236359 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= 3741 NPrTT= 19176 LenC2= 3579 LenP2D= 12777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.28D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.495781959620 -498.574147051329 -0.078365091709 -498.648814505225 -0.074667453896 -498.236887658968 0.411926846257 -498.715634048072 -0.478746389104 -498.739394655821 -0.023760607749 -498.743711773735 -0.004317117914 -498.748114903027 -0.004403129292 -498.748169139419 -0.000054236392 -498.748172727698 -0.000003588279 -498.748225361322 -0.000052633624 -498.748225339094 0.000000022229 -498.748225403993 -0.000000064899 -498.748225441679 -0.000000037687 -498.748225484418 -0.000000042738 -498.748225487895 -0.000000003477 -498.748225488162 -0.000000000267 -498.748225488173 -0.000000000010 -498.748225488175 -0.000000000002 -498.748225488 19 4.962967107736e+02 -2.323348866387e+03 7.480907853850e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 5.05D+02 1.81D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 2.28D+02 2.59D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 5.50D-01 8.91D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 3.67D-04 2.54D-03. 41 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 8.93D-08 3.07D-05. 8 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 5.87D-12 2.26D-07. 1 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 1.37D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 302 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.999 -18.699 123.102 -0.024 0.060 54.974 319.859 -170.089 338.427 -0.046 0.115 86.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT666.500S Fri Jun 9 07:15:36 2017 -18.77661 -18.77329 -10.00558 -10.00286 -9.95148 -9.94452 -9.94411 -9.93302 -9.90682 -9.90216 -9.90205 -0.96632 -0.96093 -0.78996 -0.74939 -0.68155 -0.66851 -0.62736 -0.60019 -0.53840 -0.51905 -0.47679 -0.43033 -0.41699 -0.40129 -0.39014 -0.38454 -0.38159 -0.37423 -0.37084 -0.36000 -0.35731 -0.34885 -0.34674 -0.33036 -0.32735 -0.26154 -0.24283 -0.22711 -0.21718 -0.15825 -0.05343 -0.03558 0.07042 0.07701 0.09007 0.10163 0.11081 0.11832 0.12865 0.14018 0.14512 0.15521 0.16340 0.16407 0.17708 0.18873 0.19948 0.20183 0.21610 0.22368 0.22751 0.24248 0.24890 0.26780 0.27402 0.28638 0.28848 0.31035 0.32764 0.33677 0.34874 0.35829 0.36121 0.37910 0.39320 0.40121 0.41723 0.42754 0.43137 0.44994 0.45602 0.45879 0.47226 0.52134 0.53542 0.54010 0.55838 0.59908 0.64023 0.69434 0.73868 0.74552 0.75774 0.77383 0.79639 0.83974 0.86484 0.87401 0.89014 0.90714 0.95976 0.98944 0.99326 1.01407 1.05767 1.06902 1.08628 1.11056 1.11782 1.13695 1.15008 1.18185 1.22337 1.28245 1.32948 1.35223 1.62574 1.71301 22.27247 22.52140 22.54423 22.58133 22.61154 22.61781 22.63816 22.69483 22.76233 41.51455 41.54967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.181474 -0.203545 0.248836 0.225180 0.427326 -0.121723 0.025111 -0.521519 -0.802586 -0.798749 -0.773755 0.269638 0.229861 0.231729 0.279868 0.279650 0.230374 0.231003 0.251088 0.222260 0.251428 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.181474 -0.203545 0.248836 0.225180 0.427326 -0.121723 0.025111 -0.251881 -0.061128 -0.057723 -0.048979 0.00000 -7.44325539e-03 3.29723589e-01 7.08366880e-03 1.33999265e+02 -1.86987289e+01 1.23102019e+02 -2.44459413e-02 5.97473532e-02 5.49737298e+01 -0.3787 -0.0007 -0.0006 0.0010 6.3507 11.0901 44.5950 74.1202 109.0350 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 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