Gaussian 09 GINC-KIMIK2105 CBGUSER 000000105 EM64L-G09RevD.01 15-Apr-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 179.00166099999996 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(7,8)/CRV:2.3,3.3,4.1,6.1,9.1,11.4/rA:16P4OOOO1O1OO1CC3C3HHHHH/rB:s1;s1;s1;s1;;;;s2;s6s9;s7s8s10;s9;s9;s3;s4;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26293.inp" -scrdir="/scratch/" chk=000000105.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 16 16 16 16 16 16 16 12 12 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 6 7 7 8 9 9 9 10 2 3 4 5 9 14 15 10 11 16 11 10 12 13 11 1.6207 1.6171 1.6172 1.5007 1.4135 0.9808 0.9809 1.2218 1.3391 0.981 1.2143 1.5064 1.0935 1.0935 1.502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 11 2 2 2 10 10 12 6 6 9 7 7 8 1 1 1 1 1 1 2 3 4 7 9 9 9 9 9 9 10 10 10 11 11 11 3 4 5 4 5 5 9 14 15 16 10 12 13 12 13 13 9 11 11 8 10 10 103.6936 103.0165 114.9181 103.2955 115.3142 114.9806 118.6045 118.9354 118.9365 112.2846 109.781 109.6795 109.6191 108.598 108.6341 110.5074 125.7201 117.4613 116.8098 127.8821 109.9871 122.0708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 16 16 2 2 12 12 13 13 6 6 9 9 1 1 1 1 1 1 1 1 1 2 2 2 7 7 9 9 9 9 9 9 10 10 10 10 2 2 2 3 3 3 4 4 4 9 9 9 11 11 10 10 10 10 10 10 11 11 11 11 9 9 9 14 14 14 15 15 15 10 12 13 8 10 6 11 6 11 6 11 7 8 7 8 53.2387 -54.175 179.9983 175.1245 -77.671 48.6145 -173.8423 78.4421 -48.0559 -179.997 60.756 -60.7427 1.2427 178.4386 0.9459 179.8342 120.8543 -60.2574 -118.9108 59.9775 -0.0049 177.3835 -178.9876 -1.5993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 2890 LenP2D= 9874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.50D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00681 0.00726 0.01507 0.02483 0.02864 0.03122 0.03171 0.05259 0.06718 0.07066 0.09276 0.11301 0.12129 0.13033 0.14037 0.15450 0.15748 0.16006 0.16815 0.21297 0.22059 0.22836 0.24505 0.24982 0.25525 0.26568 0.31855 0.32350 0.34250 0.34427 0.34701 0.43124 0.47002 0.48038 0.50921 0.51216 0.51328 0.57148 0.72292 0.96508 0.97629 RFO step: Lambda=-3.50100579D-07. 1 2 3 0.00204513 0.00001000 0.00000000 0.00000967 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.22272 3.25618 3.25750 2.98679 2.77000 1.87087 1.87103 2.34929 2.60757 1.88325 2.36813 2.88391 2.09402 2.09389 2.92835 1.75719 1.76067 2.03218 1.78311 2.04307 2.04046 2.09004 2.00412 2.00213 1.92291 1.87587 1.93863 1.93819 1.91736 1.91766 1.87647 2.19460 2.14335 1.94523 2.17291 1.96105 2.14923 0.91379 -0.91444 3.14159 2.39759 -2.07540 0.17696 -2.36169 2.11403 -0.13996 3.13782 1.03996 -1.04740 0.00051 -3.14151 -0.00171 3.14056 2.10959 -1.03133 -2.11264 1.02963 0.00394 -3.13807 -3.13830 0.00287 0.00008 0.00001 0.00003 -0.00032 -0.00002 0.00000 0.00000 0.00006 0.00000 0.00001 -0.00013 0.00003 0.00000 0.00000 -0.00001 0.00004 0.00007 -0.00010 -0.00009 0.00005 0.00003 -0.00003 0.00000 -0.00001 0.00006 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00005 0.00005 0.00006 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00056 -0.00002 0.00003 -0.00036 -0.00035 0.00015 0.00014 -0.00001 0.00004 -0.00004 -0.00026 -0.00005 0.00003 0.00001 -0.00016 0.00077 0.00086 -0.00146 -0.00145 0.00070 0.00062 -0.00044 -0.00077 -0.00073 0.00011 0.00017 0.00021 0.00015 -0.00022 -0.00020 -0.00012 -0.00009 -0.00026 0.00035 0.00005 -0.00024 0.00018 -0.00065 0.00047 -0.00007 -0.00767 -0.00692 -0.00684 0.00924 0.00856 0.00842 -0.00043 -0.00039 -0.00048 -0.00049 0.00032 0.00024 -0.00015 0.00047 0.00008 0.00008 -0.00031 -0.00123 -0.00044 -0.00085 -0.00006 0.00017 0.00000 0.00003 -0.00019 0.00003 -0.00009 -0.00008 0.00008 0.00002 0.00002 0.00002 0.00009 0.00001 0.00003 0.00009 0.00005 0.00022 -0.00022 -0.00029 0.00018 0.00006 0.00017 0.00042 0.00029 0.00016 0.00012 -0.00009 -0.00002 0.00005 0.00006 -0.00012 -0.00002 0.00009 -0.00007 -0.00005 0.00007 -0.00002 -0.00028 -0.00004 -0.00015 0.00154 0.00171 0.00168 0.00051 0.00047 0.00043 -0.00023 -0.00032 -0.00010 0.00005 -0.00016 0.00004 0.00002 0.00004 0.00001 -0.00004 -0.00007 -0.00051 -0.00072 -0.00048 -0.00070 0.00072 -0.00003 0.00006 -0.00055 -0.00032 0.00006 0.00006 0.00007 0.00006 -0.00001 -0.00024 0.00004 0.00004 0.00003 -0.00007 0.00082 0.00108 -0.00169 -0.00174 0.00088 0.00068 -0.00028 -0.00035 -0.00044 0.00027 0.00029 0.00013 0.00013 -0.00017 -0.00015 -0.00023 -0.00011 -0.00017 0.00028 0.00000 -0.00016 0.00016 -0.00093 0.00043 -0.00022 -0.00613 -0.00521 -0.00516 0.00975 0.00903 0.00885 -0.00066 -0.00070 -0.00058 -0.00043 0.00015 0.00028 -0.00013 0.00051 0.00009 0.00004 -0.00038 -0.00173 -0.00116 -0.00133 -0.00075 3.22344 3.25615 3.25757 2.98624 2.76968 1.87093 1.87109 2.34936 2.60763 1.88324 2.36789 2.88395 2.09406 2.09393 2.92828 1.75801 1.76175 2.03049 1.78136 2.04395 2.04114 2.08976 2.00377 2.00168 1.92318 1.87616 1.93876 1.93832 1.91719 1.91751 1.87624 2.19449 2.14319 1.94551 2.17291 1.96088 2.14939 0.91286 -0.91401 3.14137 2.39145 -2.08061 0.17180 -2.35194 2.12306 -0.13111 3.13716 1.03925 -1.04798 0.00007 -3.14136 -0.00143 3.14043 2.11010 -1.03123 -2.11260 1.02925 0.00221 -3.13922 -3.13963 0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000055 0.007699 0.002045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.962629e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 3 4 6 7 7 8 9 9 9 10 2 3 4 5 9 14 15 10 11 16 11 10 12 13 11 1.7054 1.7231 1.7238 1.5805 1.4658 0.99 0.9901 1.2432 1.3799 0.9966 1.2532 1.5261 1.1081 1.108 1.5496 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-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 2 2 2 3 3 4 1 1 1 11 2 2 2 10 10 12 6 6 9 7 7 8 1 1 1 1 1 1 2 3 4 7 9 9 9 9 9 9 10 10 10 11 11 11 3 4 5 4 5 5 9 14 15 16 10 12 13 12 13 13 9 11 11 8 10 10 100.6794 100.8789 116.4353 102.1644 117.0594 116.9099 119.7506 114.8275 114.7134 110.1748 107.4795 111.0756 111.05 109.8568 109.8738 107.514 125.7413 122.8052 111.4535 124.4984 112.3597 123.1418 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 4 5 2 4 5 2 3 5 1 1 1 16 16 2 2 12 12 13 13 6 6 9 1 1 1 1 1 1 1 1 1 2 2 2 7 7 9 9 9 9 9 9 10 10 10 2 2 2 3 3 3 4 4 4 9 9 9 11 11 10 10 10 10 10 10 11 11 11 9 9 9 14 14 14 15 15 15 10 12 13 8 10 6 11 6 11 6 11 7 8 7 52.3564 -52.3934 179.9998 137.3716 -118.9117 10.139 -135.3146 121.1252 -8.0191 179.7839 59.5852 -60.0116 0.0291 -179.9952 -0.0979 179.9409 120.8705 -59.0907 -121.0452 58.9936 0.2258 -179.798 -179.8116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.00166099999996 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(7,8)/CRV:2.3,3.3,4.1,6.1,9.1,11.4/rA:16P4OOOO1O1OO1CC3C3HHHHH/rB:s1;s1;s1;s1;;;;s2;s6s9;s7s8s10;s9;s9;s3;s4;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.620669 0.000000 1.617135 2.546086 0.000000 1.617152 2.534236 2.536363 0.000000 1.500708 2.632135 2.634882 2.630037 0.000000 4.339465 2.719250 4.987608 4.979540 5.133502 0.000000 6.237111 4.716070 6.518555 6.516823 7.332608 2.529155 0.000000 5.375379 4.231507 5.322493 5.336200 6.751887 3.436319 2.294442 0.000000 2.611114 1.413469 2.976282 2.969482 3.918305 2.431304 3.706665 2.843921 0.000000 3.918321 2.389201 4.355187 4.343259 5.014165 1.221837 2.328945 2.380623 1.506391 0.000000 5.167273 3.770863 5.355325 5.348565 6.396782 2.332698 1.339052 1.214303 2.562461 1.501998 0.000000 2.862660 2.057862 3.351542 2.581742 4.234404 3.116082 4.026252 2.823785 1.093548 2.125041 2.811895 0.000000 2.861597 2.057052 2.589150 3.354345 4.233282 3.106735 4.015594 2.802165 1.093464 2.125442 2.810326 1.797033 0.000000 2.260976 3.469448 0.980842 2.950605 2.916975 5.963705 7.472711 6.171464 3.930705 5.330357 6.287955 4.203153 3.497772 0.000000 2.261045 3.458516 2.956673 0.980896 2.907705 5.954710 7.472358 6.189980 3.926799 5.319617 6.283493 3.490658 4.213132 3.060258 0.000000 7.066045 5.596035 7.242593 7.251192 8.225716 3.509647 0.981009 2.457293 4.480854 3.213450 1.936933 4.695362 4.675752 8.171831 8.183153 0.000000 2.3963136 0.4294257 0.3972582 -18.80104 -18.79498 -18.74866 -10.06458 -10.02324 -9.98880 -6.52618 -4.74181 -4.74165 -4.74158 -1.07658 -1.06608 -1.01304 -0.99750 -0.99167 -0.98649 -0.92551 -0.73094 -0.67153 -0.62896 -0.56756 -0.56581 -0.50765 -0.48136 -0.47829 -0.44513 -0.43913 -0.42699 -0.40697 -0.37712 -0.37316 -0.36269 -0.36169 -0.33280 -0.32661 -0.31817 -0.31413 -0.29159 -0.28993 -0.27046 -0.25797 -0.22572 -0.13561 -0.04797 -0.01105 0.01379 0.01513 0.03019 0.05966 0.09153 0.09873 0.10100 0.11413 0.14927 0.17116 0.18013 0.20520 0.21788 0.24560 0.28045 0.28221 0.29790 0.34145 0.35559 0.35619 0.39257 0.40377 0.41800 0.44539 0.47279 0.49240 0.53855 0.54877 0.55464 0.56936 0.59073 0.59696 0.60139 0.60751 0.64705 0.68139 0.70592 0.71097 0.72131 0.75056 0.76472 0.77863 0.78727 0.81776 0.83111 0.84102 0.85795 0.86945 0.87895 0.89856 0.94798 1.00150 1.08066 1.10925 1.11519 1.19798 1.34315 1.49746 1.52870 1.55769 1.63091 1.68674 1.76719 4.58015 4.60149 4.71135 6.15210 22.30657 22.49206 22.56233 41.38007 41.41872 41.43606 41.49063 41.50036 41.50733 41.55030 166.51094 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 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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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 0.74215 1.22747 0.95172 1.02971 1.03366 0.08790 1.83335 1.83261 1.82991 0.16406 0.16487 0.16593 0.60532 0.59238 0.56030 0.26652 0.22450 0.27184 1.13223 0.85950 0.92762 0.94697 0.98270 1.16666 1.33274 0.21049 0.41101 0.51646 1.13215 0.85970 0.92091 0.93414 1.13746 1.19748 1.18126 0.42368 0.46222 0.44395 1.13215 0.85970 0.92096 0.93406 1.13638 1.20727 1.17263 0.42428 0.47057 0.43666 1.13260 0.85910 0.96286 0.98019 1.07317 1.09461 1.20890 0.39267 0.38954 0.48775 1.13256 0.85907 0.98790 0.84659 1.37361 1.09474 0.89671 0.41166 0.18018 0.30709 1.13230 0.85939 0.95747 0.86486 1.00523 1.21586 1.25438 0.17836 0.39309 0.48988 1.13249 0.85918 0.97745 0.83262 1.31788 1.08041 0.99974 0.43914 0.19053 0.35741 1.17423 0.81418 0.74628 0.62245 0.78614 0.86982 1.00560 0.02548 0.08741 0.17785 1.17454 0.81384 0.79838 0.34201 0.93458 0.87692 0.69277 0.08562 0.03546 0.15666 1.17450 0.81394 0.81274 0.19289 0.88138 0.87964 0.74417 0.11851 0.10327 0.16470 0.50798 0.21574 0.50790 0.21551 0.46396 0.12145 0.46412 0.12190 0.47608 0.13200 0.3171 5.9018 0.0654 5.9107 -49.9598 -80.6917 -66.7497 -16.2231 -0.3081 -0.0496 15.8406 -14.8913 -0.9493 -16.2231 -0.3081 -0.0496 119.4418 1.7240 0.3476 -6.9508 78.7189 0.2719 13.0165 2.1184 0.1138 0.2153 -1988.3665 -418.9191 -187.7116 -243.9446 -8.6153 -39.8734 -0.6648 -1.1654 0.4676 -530.3723 -398.9629 -85.0244 -0.5481 0.8421 -20.1474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.00166099999996 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(7,8)/CRV:2.3,3.3,4.1,6.1,9.1,11.4/rA:16P4OOOO1O1OO1CC3C3HHHHH/rB:s1;s1;s1;s1;;;;s2;s6s9;s7s8s10;s9;s9;s3;s4;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.705389 0.000000 1.723094 2.639414 0.000000 1.723797 2.643763 2.681847 0.000000 1.580543 2.793996 2.818690 2.817052 0.000000 4.423296 2.720532 5.077736 5.077382 5.266776 0.000000 6.444118 4.847943 6.660644 6.664646 7.630467 2.757798 0.000000 5.469011 4.263724 5.349446 5.353919 6.931262 3.583827 2.330925 0.000000 2.745524 1.465821 3.070575 3.076206 4.130593 2.467988 3.768577 2.817445 0.000000 4.036949 2.412767 4.452570 4.455086 5.196281 1.243191 2.435615 2.468818 1.526101 0.000000 5.281535 3.805868 5.413305 5.417137 6.592258 2.456480 1.379866 1.253160 2.541688 1.549616 0.000000 3.009706 2.131834 3.452997 2.678311 4.464910 3.177035 4.060050 2.747999 1.108107 2.169264 2.778359 0.000000 3.012550 2.131465 2.675568 3.463473 4.466520 3.178052 4.057916 2.748797 1.108041 2.169432 2.777808 1.787361 0.000000 2.319866 3.443513 0.990023 3.372096 2.909576 5.874847 7.543862 6.273162 4.019784 5.341368 6.328475 4.440614 3.580808 0.000000 2.319246 3.435881 3.386231 0.990109 2.902571 5.855685 7.534553 6.272504 4.017146 5.330057 6.321821 3.576141 4.450342 3.892420 0.000000 7.228879 5.696889 7.325890 7.330326 8.490690 3.748920 0.996574 2.435286 4.498222 3.310631 1.961051 4.664305 4.662257 8.215411 8.208381 0.000000 2.1734597 0.4093750 0.3789849 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= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 2879 LenP2D= 9751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.00D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -983.749508849316 -983.892265131492 -0.142756282177 -984.026751871135 -0.134486739642 -982.914208852210 1.112543018924 -984.181097449666 -1.266888597455 -984.233323743707 -0.052226294041 -984.264323631355 -0.030999887648 -984.269824863281 -0.005501231926 -984.270183988559 -0.000359125278 -984.270225712698 -0.000041724139 -984.270227295861 -0.000001583163 -984.270281447357 -0.000054151496 -984.270281440422 0.000000006935 -984.270281536383 -0.000000095961 -984.270281557179 -0.000000020796 -984.270281567996 -0.000000010817 -984.270281568246 -0.000000000250 -984.270281568313 -0.000000000067 -984.270281568319 -0.000000000006 -984.270281568 19 9.819701147796e+02 -3.842004080529e+03 1.117564021432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227702. IVT= 69526 IEndB= 69526 NGot= 2818572288 MDV= 2784417867 LenX= 2784417867 LenY= 2784401042 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24740958e-01 2.32195188e+00 2.57242407e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 15 8 8 8 8 8 8 8 6 6 6 1 1 1 1 1 -0.001279443 -0.014321717 0.000593769 0.018200927 -0.024824833 -0.000832081 0.006607153 0.037395732 -0.046818218 0.005867395 0.036920263 0.047964787 -0.059190004 -0.057382120 -0.001108677 -0.010253423 -0.045013670 -0.000341362 0.023362281 -0.017611359 0.001147679 0.007194894 0.063472072 0.000460530 0.021838183 0.010907829 0.000526753 -0.004797463 0.003869216 0.000764208 -0.020408359 -0.022135149 -0.002376291 0.001719517 0.010624454 0.004850353 0.001999616 0.010695627 -0.004713024 -0.000910929 0.000656551 -0.005766719 -0.000817192 0.000489116 0.005802632 0.010866847 0.006257987 -0.000154337 0.063472072 0.022549735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -984.307003657448 -984.307070727073 -0.000067069624 -984.307063285489 0.000007441583 -984.307072417016 -0.000009131527 -984.307072464310 -0.000000047293 -984.307072588018 -0.000000123708 -984.307072596414 -0.000000008396 -984.307072596978 -0.000000000564 -984.307072597042 -0.000000000065 -984.307072597040 0.000000000003 -984.307072597052 -0.000000000012 -984.307072597 11 9.806207933743e+02 -3.789046952795e+03 1.092114446152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227702. IVT= 69526 IEndB= 69526 NGot= 2818572288 MDV= 2784417867 LenX= 2784417867 LenY= 2784401042 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= 8256 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.553045 -18.846588 -18.822621 -18.821735 -18.821629 -18.807368 -18.806040 -18.778033 -10.072880 -10.037373 -9.993289 -6.521506 -4.737850 -4.737632 -4.737546 -1.057204 -1.020812 -1.001648 -0.976924 -0.964646 -0.964384 -0.911417 -0.723807 -0.656016 -0.614212 -0.553212 -0.520588 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29.116953 29.116520 29.118777 15.956644 15.955520 15.957334 15.610394 14.675744 14.675559 14.679317 2.510383 2.490699 2.691485 2.842950 2.750230 2.745682 2.873409 1.817133 1.970074 2.210787 1.947681 1.997071 1.726870 1.896817 1.245410 2.555075 2.442550 1.582635 2.350334 2.203206 2.405928 1.976883 2.324511 2.346400 2.357940 2.374374 2.309442 2.413326 2.386257 2.284925 2.320201 2.494925 2.246450 3.313699 2.357145 2.708360 2.484075 1.678419 2.018245 1.928226 2.502833 2.218977 1.493001 2.851966 1.570825 1.679240 2.416951 1.679612 1.200487 2.078469 1.969055 1.608804 2.061352 2.333819 1.385177 2.441862 2.319858 2.154442 3.147523 2.532110 2.318108 3.557206 2.726792 2.715817 2.505756 2.330776 2.279222 2.637004 2.274519 2.626936 2.703717 2.442746 2.605807 2.722797 2.838693 2.726902 2.732791 2.582128 3.047111 3.119434 2.555649 3.041204 2.824599 2.707507 2.973924 2.751878 2.687291 2.806397 3.114305 2.644910 3.029607 4.708708 4.778689 4.921957 4.865836 5.068042 5.163486 5.289829 11.462497 11.462020 11.513315 25.388702 57.417388 57.393286 57.381945 105.858842 105.853088 105.854030 105.849853 105.845065 105.842898 105.844646 431.322648 9.806207933743D+02 PT730S 2017-04-15T02:43:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O O O O C C C H H H H H 1.415782 -0.486389 -0.692947 -0.694659 -0.581378 -0.090121 -0.350823 -0.186840 -0.309458 0.089223 0.114258 0.276280 0.276592 0.414583 0.413978 0.391921 0.00000 -18.80737 -18.80604 -18.77803 -10.07288 -10.03737 -9.99329 -6.52151 -4.73785 -4.73763 -4.73755 -1.05720 -1.02081 -1.00165 -0.97692 -0.96465 -0.96438 -0.91142 -0.72381 -0.65602 -0.61421 -0.55321 -0.52059 -0.49931 -0.46861 -0.46380 -0.44812 -0.42823 -0.42357 -0.41088 -0.38080 -0.36846 -0.36102 -0.35332 -0.34032 -0.31455 -0.31257 -0.30793 -0.29101 -0.27763 -0.27585 -0.26867 -0.23565 -0.14662 -0.08733 -0.02944 -0.01287 0.00080 0.01260 0.02290 0.05627 0.06592 0.08611 0.09591 0.11984 0.16360 0.16839 0.17141 0.20959 0.24649 0.25929 0.28465 0.28477 0.33346 0.34106 0.35491 0.38765 0.39236 0.41158 0.41840 0.44055 0.47687 0.50009 0.53920 0.55704 0.57324 0.59181 0.59800 0.60803 0.61248 0.63395 0.68885 0.68954 0.70635 0.71897 0.73128 0.75528 0.75902 0.77580 0.81148 0.81814 0.82512 0.84163 0.87549 0.87825 0.90439 0.93000 0.95502 1.00393 1.06652 1.10736 1.19567 1.32940 1.43863 1.53860 1.54338 1.60977 1.66831 1.72639 4.55672 4.55955 4.68165 6.10384 22.29566 22.46738 22.54299 41.35472 41.39632 41.42125 41.45297 41.47731 41.49446 41.52328 166.44490 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.55304 -18.84659 -18.82262 -18.82173 -18.82163 -18.80737 -18.80604 -18.77803 -10.07288 -10.03737 -9.99329 -6.52151 -4.73785 -4.73763 -4.73755 -1.05720 -1.02081 -1.00165 -0.97692 -0.96465 -0.96438 -0.91142 -0.72381 -0.65602 -0.61421 -0.55321 -0.52059 -0.49931 -0.46861 -0.46380 -0.44812 -0.42823 -0.42357 -0.41088 -0.38080 -0.36846 -0.36102 -0.35332 -0.34032 -0.31455 -0.31257 -0.30793 -0.29101 -0.27763 -0.27585 -0.26867 -0.23565 -0.14662 -0.08733 -0.02944 -0.01287 0.00080 0.01260 0.02290 0.05627 0.06592 0.08611 0.09591 0.11984 0.16360 0.16839 0.17141 0.20959 0.24649 0.25929 0.28465 0.28477 0.33346 0.34106 0.35491 0.38765 0.39236 0.41158 0.41840 0.44055 0.47687 0.50009 0.53920 0.55704 0.57324 0.59181 0.59800 0.60803 0.61248 0.63395 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5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 0.74226 1.22733 0.95358 1.02816 1.05333 0.18766 1.83090 1.82909 1.82864 0.16461 0.16561 0.16605 0.57479 0.54988 0.53873 0.24013 0.22322 0.29700 1.13241 0.85936 0.93851 0.96122 0.94404 1.13531 1.33011 0.25033 0.42793 0.52166 1.13236 0.85952 0.93731 0.94997 1.15004 1.20610 1.08378 0.44818 0.52239 0.38828 1.13236 0.85952 0.93744 0.94999 1.15569 1.20901 1.07477 0.45232 0.52577 0.38030 1.13277 0.85897 0.97401 0.99662 1.02912 1.07192 1.20096 0.39929 0.41637 0.50709 1.13262 0.85902 0.99134 0.85722 1.36594 1.07247 0.90413 0.41738 0.18466 0.31368 1.13238 0.85933 0.95960 0.88388 0.99084 1.20019 1.25118 0.19295 0.39984 0.49628 1.13257 0.85911 0.98124 0.85302 1.31185 1.05337 0.99884 0.44571 0.20269 0.36804 1.17435 0.81418 0.74485 0.65053 0.74723 0.87010 0.99463 0.02267 0.09089 0.19511 1.17464 0.81390 0.79677 0.36626 0.91222 0.86797 0.67885 0.07572 0.03087 0.15907 1.17467 0.81394 0.81237 0.26435 0.85242 0.86019 0.72092 0.11105 0.08905 0.17362 0.50050 0.21876 0.50052 0.21845 0.46476 0.12738 0.46482 0.12761 0.46937 0.13899 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O O O O C C C H H H H H 1.399033 -0.500885 -0.677923 -0.677165 -0.587122 -0.098464 -0.366476 -0.206445 -0.304546 0.123740 0.127420 0.280740 0.281035 0.407852 0.407566 0.391640 0.00000 1.99040964e-01 1.52847733e+00 2.07105267e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5059 3.8850 0.0526 3.9182 -53.4055 -85.5118 -61.3165 -8.0173 -0.1372 -0.2850 13.3391 -18.7672 5.4281 -8.0173 -0.1372 -0.2850 138.1717 -16.7409 0.6840 11.6620 55.5117 0.3360 -4.8315 1.3020 -0.3549 0.5097 -2216.5961 -468.2598 -167.9545 -117.7771 0.1436 22.8714 -1.6498 -0.8863 -0.8636 -605.6655 -360.9980 -98.3042 -3.4194 1.8190 -18.9461 0 -984.3070726 3.305E-9 8.218E-5 9.9172898,-13.9529532,4.0356634,-5.9606325,-0.1019736,-0.2118666 C01 [X(C3H5O7P1)] 0.199041 1.5284773 0.0207105 @ -0.000319855 -0.000165677 0.000002650 0.000056566 -0.000075698 0.000007757 0.000046286 -0.000004696 -0.000017789 -0.000045447 0.000110743 -0.000039147 0.000277057 0.000172810 -0.000002804 -0.000000256 -0.000061093 -0.000016199 -0.000014058 0.000034058 0.000022548 0.000014989 -0.000137898 0.000015496 -0.000042584 -0.000041642 -0.000015789 0.000034152 0.000084481 0.000050567 -0.000021110 0.000094581 -0.000060532 -0.000002942 0.000002238 -0.000002386 -0.000002998 0.000004469 0.000001167 -0.000024460 0.000046151 0.000028446 0.000021889 -0.000036283 0.000027667 0.000022772 -0.000026546 -0.000001651 179.00166099999996 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(7,8)/CRV:2.3,3.3,4.1,6.1,9.1,11.4/rA:16P4OOOO1O1OO1CC3C3HHHHH/rB:s1;s1;s1;s1;;;;s2;s6s9;s7s8s10;s9;s9;s3;s4;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000000105 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C3H5O7P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 179.00166099999996 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(7,8)/CRV:2.3,3.3,4.1,6.1,9.1,11.4/rA:16P4OOOO1O1OO1CC3C3HHHHH/rB:s1;s1;s1;s1;;;;s2;s6s9;s7s8s10;s9;s9;s3;s4;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3281.inp" -scrdir="/scratch/" chk=000000105-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 16 16 16 16 16 16 16 12 12 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000321 0.000083 0.021435 0.006603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.457033e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.0046027688 128 296 128 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.00166099999996 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(7,8)/CRV:2.3,3.3,4.1,6.1,9.1,11.4/rA:16P4OOOO1O1OO1CC3C3HHHHH/rB:s1;s1;s1;s1;;;;s2;s6s9;s7s8s10;s9;s9;s3;s4;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.705389 0.000000 1.723095 2.639415 0.000000 1.723798 2.643763 2.681847 0.000000 1.580542 2.793996 2.818690 2.817052 0.000000 4.423297 2.720532 5.077737 5.077383 5.266776 0.000000 6.444118 4.847943 6.660645 6.664646 7.630467 2.757798 0.000000 5.469011 4.263725 5.349447 5.353919 6.931263 3.583827 2.330925 0.000000 2.745524 1.465821 3.070575 3.076206 4.130592 2.467988 3.768577 2.817446 0.000000 4.036949 2.412768 4.452571 4.455086 5.196281 1.243192 2.435614 2.468818 1.526101 0.000000 5.281535 3.805869 5.413306 5.417137 6.592258 2.456481 1.379866 1.253160 2.541689 1.549616 0.000000 3.009705 2.131834 3.452997 2.678310 4.464910 3.177035 4.060050 2.747999 1.108107 2.169264 2.778359 0.000000 3.012551 2.131466 2.675568 3.463473 4.466520 3.178053 4.057915 2.748797 1.108041 2.169432 2.777808 1.787361 0.000000 2.319866 3.443513 0.990023 3.372096 2.909575 5.874848 7.543862 6.273163 4.019784 5.341369 6.328475 4.440614 3.580809 0.000000 2.319246 3.435881 3.386231 0.990109 2.902570 5.855685 7.534553 6.272504 4.017146 5.330057 6.321822 3.576141 4.450342 3.892420 0.000000 7.228879 5.696890 7.325891 7.330325 8.490690 3.748920 0.996574 2.435286 4.498222 3.310631 1.961051 4.664305 4.662257 8.215411 8.208382 0.000000 C3H5O7P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.00166099999996 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,2,1/E:(7,8)/CRV:2.3,3.3,4.1,6.1,9.1,11.4/rA:16P4OOOO1O1OO1CC3C3HHHHH/rB:s1;s1;s1;s1;;;;s2;s6s9;s7s8s10;s9;s9;s3;s4;s7;/rC:;;;;;;;;;;;;;;;; 2.1734592 0.4093750 0.3789848 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= 3240 NPrTT= 16535 LenC2= 2879 LenP2D= 9751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.00D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -983.764827181100 -983.888550200450 -0.123723019350 -983.898429203766 -0.009879003316 -982.869011200070 1.029418003696 -984.239849081660 -1.370837881589 -984.126945726343 0.112903355316 -984.252997043891 -0.126051317548 -984.305655360166 -0.052658316275 -984.306802620985 -0.001147260819 -984.307018117799 -0.000215496814 -984.307030241940 -0.000012124141 -984.307032696068 -0.000002454128 -984.307059249630 -0.000026553562 -984.307058795497 0.000000454133 -984.307059373134 -0.000000577637 -984.307059395477 -0.000000022342 -984.307059407538 -0.000000012062 -984.307059408022 -0.000000000483 -984.307059408062 -0.000000000040 -984.307059408078 -0.000000000016 -984.307059408082 -0.000000000005 -984.307059408 21 9.806208363077e+02 -3.789046943431e+03 1.092114444947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227910. IVT= 69734 IEndB= 69734 NGot= 4160749568 MDV= 4126594939 LenX= 4126594939 LenY= 4126578114 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163195. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.46D-15 1.96D-09 XBig12= 1.72D+02 6.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.46D-15 1.96D-09 XBig12= 1.28D+02 2.59D+00. 48 vectors produced by pass 2 Test12= 7.46D-15 1.96D-09 XBig12= 6.03D-01 1.35D-01. 48 vectors produced by pass 3 Test12= 7.46D-15 1.96D-09 XBig12= 1.14D-03 5.06D-03. 41 vectors produced by pass 4 Test12= 7.46D-15 1.96D-09 XBig12= 2.54D-07 5.65D-05. 13 vectors produced by pass 5 Test12= 7.46D-15 1.96D-09 XBig12= 3.09D-11 9.52D-07. 2 vectors produced by pass 6 Test12= 7.46D-15 1.96D-09 XBig12= 9.08D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 248 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.186 2.484 76.761 0.025 0.036 53.805 149.277 7.397 192.731 0.064 -0.072 87.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT281.500S 2017-04-15T02:44:53.000+02:00 -76.55304 -18.84659 -18.82262 -18.82173 -18.82163 -18.80737 -18.80604 -18.77803 -10.07288 -10.03737 -9.99329 -6.52151 -4.73785 -4.73763 -4.73755 -1.05720 -1.02081 -1.00165 -0.97692 -0.96464 -0.96438 -0.91142 -0.72381 -0.65602 -0.61421 -0.55321 -0.52059 -0.49931 -0.46861 -0.46380 -0.44812 -0.42823 -0.42357 -0.41088 -0.38080 -0.36846 -0.36102 -0.35332 -0.34032 -0.31455 -0.31257 -0.30793 -0.29100 -0.27762 -0.27585 -0.26867 -0.23564 -0.14662 -0.08732 -0.02944 -0.01287 0.00080 0.01260 0.02292 0.05627 0.06592 0.08611 0.09592 0.11984 0.16361 0.16839 0.17141 0.20959 0.24649 0.25930 0.28465 0.28477 0.33347 0.34107 0.35491 0.38766 0.39236 0.41157 0.41841 0.44057 0.47686 0.50010 0.53920 0.55704 0.57325 0.59181 0.59802 0.60803 0.61249 0.63395 0.68884 0.68954 0.70635 0.71897 0.73128 0.75528 0.75901 0.77580 0.81148 0.81815 0.82512 0.84163 0.87549 0.87825 0.90439 0.93000 0.95502 1.00392 1.06651 1.10736 1.19568 1.32940 1.43864 1.53861 1.54338 1.60977 1.66831 1.72641 4.55672 4.55954 4.68164 6.10384 22.29566 22.46738 22.54299 41.35472 41.39632 41.42125 41.45297 41.47731 41.49446 41.52328 166.44490 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O O O O C C C H H H H H 1.399105 -0.500901 -0.677944 -0.677190 -0.587119 -0.098463 -0.366478 -0.206449 -0.304550 0.123747 0.127422 0.280739 0.281034 0.407848 0.407563 0.391637 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O O O O O C C C 1.399105 -0.500901 -0.270096 -0.269627 -0.587119 -0.098463 0.025159 -0.206449 0.257223 0.123747 0.127422 0.00000 -1.52830727e-01 -1.53391581e+00 1.18885072e-02 1.01185712e+02 2.48398360e+00 7.67606249e+01 2.53135834e-02 3.62726363e-02 5.38050987e+01 -201.7223 -4.4305 -0.0017 -0.0014 0.0011 4.4712 9.2768 22.8587 34.1246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -201.7210 22.7684 33.9538 44.1297 75.6905 107.4807 128.0584 195.0155 199.7951 276.4706 278.0420 322.0722 348.9633 367.4557 369.3590 403.6391 493.7603 597.7839 608.7762 646.8254 673.4366 723.9108 727.1339 815.1635 951.5790 963.9041 988.6945 992.4594 1049.4456 1099.8585 1104.5506 1186.2548 1311.1167 1349.7304 1428.6335 1619.5962 1668.3768 2987.1115 3044.8092 3508.5402 3610.6702 3613.8770 1.2828 9.2319 8.0798 9.9956 9.0333 2.5561 3.0410 4.9360 5.0526 4.2376 2.4714 6.1429 6.3372 6.6534 3.9981 6.9160 9.5358 5.1803 1.3399 8.7487 2.6712 7.1390 8.2803 6.8525 7.9682 2.2689 1.2480 1.4503 4.3925 3.6990 2.8966 1.0737 2.1577 1.6473 1.0774 10.7143 10.8648 1.0564 1.1026 1.0644 1.0663 1.0670 0.0308 0.0028 0.0055 0.0115 0.0305 0.0174 0.0294 0.1106 0.1188 0.1908 0.1126 0.3754 0.4547 0.5293 0.3214 0.6639 1.3697 1.0907 0.2926 2.1566 0.7138 2.2042 2.5794 2.6828 4.2511 1.2420 0.7188 0.8417 2.8503 2.6363 2.0822 0.8902 2.1854 1.7682 1.2956 16.5588 17.8180 5.5539 6.0224 7.7199 8.1901 8.2105 59.4236 1.1302 1.9476 1.6255 4.7811 18.9819 103.1108 14.9372 43.1845 33.6716 109.6105 4.5656 33.6413 50.6888 0.8962 1.6023 6.0489 52.4985 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