Gaussian 09 GINC-KIMIK2033 CBGUSER 000078494 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:7,4,10,9,6,3,8,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:18O1O1C3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s2s6;s5;s8s9;s4;s4;s6;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7989.inp" -scrdir="/scratch/" chk=000078494.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 000078494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 3 4 4 4 5 6 6 7 7 7 8 9 9 10 5 8 4 5 6 7 11 12 9 8 13 14 15 16 10 10 17 18 1.2271 1.226 1.4971 1.4882 1.3387 1.5171 1.0962 1.0977 1.4782 1.4776 1.0853 1.0949 1.0952 1.0953 1.4748 1.3336 1.0844 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 7 7 11 1 1 3 3 3 8 4 4 4 14 14 15 2 2 6 5 5 10 8 8 9 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 5 6 6 7 11 12 11 12 12 3 9 9 8 13 13 14 15 16 15 16 16 6 10 10 10 17 17 9 18 18 117.2029 122.7449 120.0522 111.7711 110.9476 109.7653 110.0046 108.691 105.4439 121.9562 120.3507 117.693 122.1094 121.2017 116.6888 110.1555 111.3525 111.4282 107.8373 107.8109 108.1124 121.2841 121.2581 117.4578 121.6076 117.5753 120.8171 121.08 117.8609 121.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 11 11 11 12 12 12 1 1 3 3 3 3 13 13 2 2 6 6 5 5 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 7 11 12 7 11 12 1 9 1 9 8 13 8 13 14 15 16 14 15 16 14 15 16 10 17 10 17 2 10 2 10 9 18 9 18 8 18 8 18 -89.9871 33.197 149.336 90.0125 -146.8034 -30.6644 -0.0288 179.9553 179.9716 -0.0443 -179.9746 -0.0885 0.0249 179.9111 -179.4362 60.9705 -59.8273 56.8466 -62.7467 176.4555 -58.1355 -177.7287 61.4734 -179.979 0.0139 0.0366 -179.9705 179.9775 0.0033 0.0865 -179.8878 -179.986 0.0104 -0.0117 179.9847 -0.0091 179.9947 179.9982 0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2813 LenP2D= 10372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.94D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00549 0.01031 0.01308 0.01500 0.01848 0.02035 0.02207 0.02289 0.04026 0.04253 0.04470 0.05322 0.05630 0.05780 0.09188 0.12846 0.15159 0.15999 0.16001 0.16013 0.16064 0.16304 0.20103 0.22206 0.22357 0.23757 0.24997 0.25029 0.25694 0.30767 0.32627 0.32731 0.33134 0.33858 0.34071 0.34157 0.34231 0.34301 0.34415 0.34801 0.35400 0.35484 0.35620 0.54207 0.60516 0.72478 0.92532 RFO step: Lambda=-4.38204672D-07. 1 2 0.00079270 0.00000027 0.00000059 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.40641 2.40915 2.85688 2.84614 2.59511 2.93945 2.08896 2.08841 2.81318 2.80182 2.07219 2.08695 2.08461 2.08739 2.81689 2.58058 2.07063 2.07051 2.05284 2.15539 2.07486 1.95589 1.90575 1.91306 1.88788 1.91262 1.88724 2.11284 2.10159 2.06873 2.14104 2.12056 2.02158 1.91918 1.93252 1.93967 1.88550 1.88863 1.89691 2.11938 2.10745 2.05635 2.11918 2.02290 2.14109 2.10609 2.03259 2.14450 -1.33759 0.75370 2.81810 1.78912 -2.40278 -0.33837 -0.03955 3.11009 3.11621 -0.01733 -3.11204 0.02608 0.01450 -3.13057 -3.12822 1.07262 -1.03744 1.05326 -1.02909 -3.13914 -1.00047 -3.08282 1.09031 -3.12161 0.01358 0.01199 -3.13601 3.13503 -0.00585 -0.00327 3.13904 -3.14098 0.00076 -0.00010 -3.14154 -0.00344 3.13799 -3.13819 0.00324 0.00009 0.00006 0.00018 0.00019 0.00009 0.00001 0.00011 0.00000 0.00010 0.00012 0.00007 0.00003 0.00001 0.00006 0.00014 0.00008 0.00006 0.00007 0.00004 -0.00002 -0.00002 0.00012 -0.00008 -0.00006 0.00000 -0.00001 0.00003 0.00004 0.00001 -0.00005 0.00008 -0.00002 -0.00006 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00005 -0.00008 0.00005 -0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 0.00002 0.00005 0.00007 0.00001 0.00008 0.00004 0.00007 0.00008 0.00004 0.00003 0.00002 0.00004 0.00007 0.00007 0.00004 0.00005 -0.00001 0.00000 0.00001 0.00011 -0.00008 -0.00006 -0.00004 0.00008 -0.00002 -0.00001 0.00006 -0.00004 0.00005 -0.00001 -0.00004 -0.00005 0.00003 0.00000 0.00003 -0.00002 0.00002 0.00002 0.00004 -0.00006 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00000 0.00162 0.00159 0.00149 0.00177 0.00174 0.00163 -0.00042 0.00026 -0.00056 0.00012 -0.00014 -0.00008 0.00001 0.00007 0.00019 0.00018 0.00013 0.00024 0.00023 0.00019 0.00025 0.00024 0.00019 0.00054 0.00052 -0.00014 -0.00016 0.00006 -0.00011 0.00001 -0.00017 -0.00008 -0.00005 0.00009 0.00012 0.00003 0.00000 0.00006 0.00002 -0.00004 -0.00008 0.00056 0.00059 0.00007 -0.00009 0.00026 -0.00002 0.00028 0.00038 0.00017 0.00008 0.00001 0.00015 0.00039 0.00006 0.00015 0.00016 0.00019 -0.00013 -0.00006 0.00058 -0.00057 -0.00037 0.00025 0.00005 0.00004 0.00023 0.00003 -0.00026 0.00034 -0.00008 -0.00026 0.00007 0.00001 0.00023 -0.00002 -0.00007 -0.00023 0.00015 0.00023 -0.00038 0.00021 -0.00011 -0.00009 0.00014 0.00004 -0.00019 -0.00183 -0.00152 -0.00202 -0.00121 -0.00090 -0.00140 -0.00014 -0.00039 -0.00073 -0.00098 -0.00035 -0.00029 0.00028 0.00034 -0.00052 -0.00055 -0.00042 -0.00034 -0.00037 -0.00024 -0.00057 -0.00059 -0.00047 0.00063 0.00037 0.00087 0.00062 -0.00012 0.00054 -0.00018 0.00048 -0.00001 0.00017 -0.00066 -0.00048 -0.00005 -0.00024 0.00022 0.00003 -0.00001 -0.00005 0.00058 0.00064 0.00014 -0.00008 0.00035 0.00002 0.00036 0.00046 0.00021 0.00011 0.00003 0.00019 0.00046 0.00013 0.00019 0.00020 0.00018 -0.00012 -0.00005 0.00069 -0.00064 -0.00042 0.00021 0.00012 0.00002 0.00022 0.00008 -0.00031 0.00038 -0.00009 -0.00030 0.00002 0.00003 0.00022 0.00001 -0.00009 -0.00020 0.00017 0.00027 -0.00044 0.00024 -0.00016 -0.00008 0.00016 0.00002 -0.00018 -0.00021 0.00007 -0.00054 0.00056 0.00084 0.00023 -0.00056 -0.00013 -0.00129 -0.00086 -0.00049 -0.00037 0.00029 0.00041 -0.00033 -0.00037 -0.00029 -0.00010 -0.00014 -0.00006 -0.00031 -0.00036 -0.00027 0.00117 0.00089 0.00073 0.00046 -0.00005 0.00042 -0.00017 0.00031 -0.00009 0.00012 -0.00057 -0.00036 -0.00002 -0.00024 0.00028 0.00006 2.40640 2.40910 2.85746 2.84678 2.59525 2.93938 2.08931 2.08843 2.81354 2.80228 2.07240 2.08706 2.08464 2.08758 2.81735 2.58072 2.07082 2.07071 2.05301 2.15527 2.07482 1.95658 1.90510 1.91264 1.88809 1.91275 1.88726 2.11306 2.10167 2.06842 2.14142 2.12047 2.02129 1.91920 1.93255 1.93989 1.88551 1.88854 1.89671 2.11955 2.10772 2.05591 2.11941 2.02274 2.14101 2.10625 2.03261 2.14432 -1.33780 0.75377 2.81756 1.78968 -2.40194 -0.33814 -0.04011 3.10996 3.11492 -0.01819 -3.11253 0.02571 0.01479 -3.13016 -3.12854 1.07224 -1.03772 1.05316 -1.02923 -3.13920 -1.00079 -3.08318 1.09004 -3.12045 0.01447 0.01272 -3.13555 3.13497 -0.00543 -0.00344 3.13934 -3.14107 0.00088 -0.00066 3.14129 -0.00346 3.13775 -3.13791 0.00330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000052 0.003011 0.000793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.717323e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 4 5 6 6 7 7 7 8 9 9 10 5 8 4 5 6 7 11 12 9 8 13 14 15 16 10 10 17 18 1.2734 1.2749 1.5118 1.5061 1.3733 1.5555 1.1054 1.1051 1.4887 1.4827 1.0966 1.1044 1.1031 1.1046 1.4906 1.3656 1.0957 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 5 3 3 3 7 7 11 1 1 3 3 3 8 4 4 4 14 14 15 2 2 6 5 5 10 8 8 9 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 5 6 6 7 11 12 11 12 12 3 9 9 8 13 13 14 15 16 15 16 16 6 10 10 10 17 17 9 18 18 117.6188 123.4949 118.8809 112.0641 109.1913 109.6105 108.1673 109.5852 108.131 121.0568 120.412 118.5296 122.6726 121.4989 115.8282 109.9611 110.7253 111.1346 108.0314 108.2108 108.6851 121.4318 120.7482 117.82 121.4199 115.9036 122.6754 120.6701 116.4588 122.8711 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 11 11 11 12 12 12 1 1 3 3 3 3 13 13 2 2 6 6 5 5 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 7 11 12 7 11 12 1 9 1 9 8 13 8 13 14 15 16 14 15 16 14 15 16 10 17 10 17 2 10 2 10 9 18 9 18 8 18 8 -76.6385 43.1837 161.4652 102.5089 -137.669 -19.3875 -2.2661 178.1948 178.5459 -0.9931 -178.3065 1.4941 0.8306 -179.3687 -179.2336 61.4565 -59.4407 60.3476 -58.9624 -179.8596 -57.3228 -176.6328 62.47 -178.8553 0.7779 0.6868 -179.68 179.6238 -0.3351 -0.1874 179.8537 -179.9647 0.0438 -0.0055 180.003 -0.1972 179.7937 -179.8052 -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 0 128.08440000000002 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13250 0.85915 0.97889 0.84749 1.18927 1.25536 0.93769 0.28609 0.32980 0.33446 1.13250 0.85915 0.97951 0.84692 1.18146 1.26568 0.93314 0.28098 0.35779 0.33596 1.17444 0.81380 0.76716 0.37234 0.94665 0.90531 0.72852 -0.14308 -0.21781 0.20026 1.17418 0.81423 0.72315 0.66508 0.87643 0.93686 0.89822 0.10845 0.19373 0.12680 1.17451 0.81373 0.79348 0.36279 0.89648 0.91728 0.70584 0.08226 0.09981 0.16700 1.17437 0.81388 0.75544 0.57216 0.91584 0.95743 0.75711 0.10528 0.23530 0.21924 1.17421 0.81436 0.72838 0.66938 0.91681 0.93004 0.87868 0.19956 0.22982 0.14211 1.17451 0.81388 0.79667 0.31544 0.89909 0.91473 0.70940 0.05499 0.00699 0.16120 1.17442 0.81393 0.76380 0.52287 0.91804 0.96407 0.73568 -0.01139 0.15235 0.21951 1.17442 0.81393 0.76428 0.53946 0.97021 0.91320 0.73312 0.12506 0.04001 0.21377 0.51201 0.23776 0.51617 0.26585 0.51464 0.20533 0.51453 0.25573 0.51339 0.24683 0.51462 0.26382 0.51396 0.21760 0.51414 0.21489 -0.9502 0.1099 -0.0055 0.9566 -65.1359 -59.3875 -57.8366 -13.2152 -0.6782 1.5202 -4.3492 1.3992 2.9500 -13.2152 -0.6782 1.5202 -8.1856 -5.5100 3.5781 10.6589 -14.3815 1.0872 4.4676 -2.3652 0.2126 0.5149 -1248.4970 -591.0084 -124.2958 -55.7209 -12.5700 -10.1852 9.2265 -6.7473 -0.8812 -329.9661 -216.3707 -120.1840 7.4151 -5.1132 17.0178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:7,4,10,9,6,3,8,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:18O1O1C3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s2s6;s5;s8s9;s4;s4;s6;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.450087 0.000000 2.422566 3.657839 0.000000 2.875072 4.949193 1.511793 0.000000 1.273418 4.176893 1.506113 2.581667 0.000000 3.639613 2.407275 1.373273 2.542214 2.480363 0.000000 3.317048 5.774688 2.543970 1.555491 3.282997 3.499988 0.000000 4.175260 1.274865 2.506490 3.916706 2.902032 1.482661 4.768930 0.000000 2.399374 3.635085 2.574147 3.939756 1.488671 2.882410 4.608905 2.482641 0.000000 3.635689 2.406337 2.924201 4.433305 2.490081 2.546209 5.189535 1.490636 1.365586 0.000000 2.620042 5.691911 2.146207 1.105429 2.731551 3.331975 2.171122 4.590901 4.173941 4.886182 0.000000 3.922848 4.970685 2.151357 1.105140 3.487143 2.668077 2.189373 4.142763 4.711176 4.960565 1.789872 0.000000 4.568390 2.627159 2.159143 2.799668 3.496812 1.096556 3.711186 2.194853 3.976280 3.517019 3.693247 2.486360 0.000000 4.113528 6.739871 3.492981 2.193638 4.255495 4.427252 1.104365 5.776501 5.644570 6.253874 2.507463 2.509608 4.478274 0.000000 2.759979 6.117085 2.822252 2.202480 3.024443 3.946008 1.103128 5.007710 4.314285 5.114746 2.509336 3.107854 4.403592 1.786255 0.000000 4.004306 5.430420 2.813440 2.208781 3.702365 3.388422 1.104598 4.577655 4.810907 5.159305 3.100284 2.560454 3.445906 1.789474 1.793815 0.000000 2.614435 4.561395 3.542476 4.779536 2.200446 3.975441 5.332206 3.499208 1.095732 2.163588 4.855298 5.641278 5.070471 6.333938 4.848823 5.610103 0.000000 4.558167 2.633112 4.017357 5.527574 3.505174 3.519536 6.248351 2.208590 2.165516 1.095665 5.968650 6.026404 4.389601 7.323962 6.131441 6.159348 2.551824 0.000000 2.1908801 1.0241953 0.7416519 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2809 LenP2D= 10317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.54D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -459.258018565299 -459.326682977777 -0.068664412477 -459.400149345139 -0.073466367363 -459.037100425928 0.363048919211 -459.437477664967 -0.400377239038 -459.468309110884 -0.030831445917 -459.468563782348 -0.000254671465 -459.468616821622 -0.000053039273 -459.468621084138 -0.000004262516 -459.468691064644 -0.000069980506 -459.468691067128 -0.000000002484 -459.468691132045 -0.000000064917 -459.468691169103 -0.000000037058 -459.468691197779 -0.000000028676 -459.468691198881 -0.000000001101 -459.468691198958 -0.000000000077 -459.468691198973 -0.000000000015 -459.468691199 17 4.580164588092e+02 -2.050349819549e+03 6.438524983674e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24058350. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.73841800e-01 4.32233914e-02 -2.17080887e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.051762727 -0.037064753 0.002264071 0.054943918 0.039725927 -0.001949514 -0.023573626 -0.009963948 0.006711875 0.000434733 0.003680735 0.013341284 0.041127614 0.023245377 -0.003441172 0.019661600 0.010541477 -0.001702316 -0.008038671 0.001185482 -0.010282133 -0.041439751 -0.024223078 0.001239558 -0.014549608 -0.014865547 -0.000224777 0.019073828 0.007387411 -0.001313796 -0.001983601 -0.006812478 -0.000200860 0.002604831 0.005441959 0.002859997 0.001709750 0.007722036 0.001519265 -0.006220328 0.002139036 0.000169786 -0.001061805 -0.004458296 -0.003868280 0.003360066 0.004213475 -0.003366945 -0.003412373 -0.008321875 -0.000620659 0.009126151 0.000427060 -0.001135385 0.054943918 0.017251285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -459.479510807224 -459.479634783833 -0.000123976609 -459.479631523604 0.000003260228 -459.479635343805 -0.000003820201 -459.479622993128 0.000012350677 -459.479618903910 0.000004089218 -459.479623274036 -0.000004370126 -459.479623296548 -0.000000022512 -459.479623394510 -0.000000097962 -459.479623396175 -0.000000001665 -459.479623396281 -0.000000000106 -459.479623396325 -0.000000000044 -459.479623396319 0.000000000006 -459.479623396 13 4.572532199484e+02 -2.034086765648e+03 6.362117588952e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24056814. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.785775 -18.781332 -10.015197 -10.011822 -9.955980 -9.949919 -9.949336 -9.940466 -9.918240 -9.897537 -0.974539 -0.968103 -0.794485 -0.744415 -0.689600 -0.646675 -0.594929 -0.568436 -0.529487 -0.472474 -0.452056 -0.430849 -0.417803 -0.401855 -0.397026 -0.382035 -0.374129 -0.367407 -0.356115 -0.346621 -0.324235 -0.312772 -0.277987 -0.263453 -0.231597 -0.224454 -0.169025 -0.067343 -0.045158 0.061837 0.085486 0.092256 0.101478 0.113722 0.127917 0.131531 0.147447 0.151343 0.160922 0.176997 0.179647 0.183896 0.200559 0.215181 0.240266 0.254300 0.255796 0.273705 0.283448 0.290309 0.308882 0.321566 0.324353 0.335700 0.339200 0.350842 0.374994 0.380013 0.390904 0.409671 0.419690 0.448709 0.453010 0.464508 0.476889 0.483906 0.489939 0.519844 0.582871 0.588016 0.633705 0.683880 0.709844 0.729979 0.746894 0.760628 0.765703 0.832149 0.851007 0.875283 0.929522 0.940985 0.957281 0.992857 1.019170 1.059168 1.084115 1.085497 1.106488 1.134104 1.148382 1.260217 1.324920 1.379754 1.627305 1.709181 22.257897 22.484553 22.508902 22.554910 22.574286 22.634870 22.659073 22.712579 41.508633 41.542204 29.116896 29.117200 15.955352 15.956273 15.954648 15.953007 15.954951 15.953212 15.957280 15.957670 2.616004 2.630753 1.614207 1.540580 1.529368 1.854231 1.429106 1.401738 1.593830 1.319779 1.596522 1.449575 1.120644 1.277332 1.167291 2.210321 1.564523 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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 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 H 1S|2S|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 1.13258 0.85908 0.98162 0.86984 1.15862 1.24609 0.94128 0.29554 0.35138 0.34720 1.13260 0.85907 0.98316 0.86939 1.15015 1.25284 0.93767 0.29131 0.37808 0.34824 1.17451 0.81384 0.76653 0.40484 0.93768 0.88720 0.72021 -0.13739 -0.20508 0.19610 1.17424 0.81424 0.72277 0.67978 0.86313 0.92951 0.88890 0.10071 0.19390 0.13331 1.17460 0.81378 0.79115 0.40072 0.88151 0.89996 0.69779 0.06408 0.08233 0.17569 1.17442 0.81393 0.75522 0.58746 0.90406 0.94368 0.75494 0.10690 0.22595 0.22805 1.17426 0.81439 0.72635 0.68803 0.90265 0.93434 0.86300 0.19520 0.23595 0.14499 1.17460 0.81393 0.79505 0.34622 0.88415 0.89754 0.70242 0.04555 -0.00241 0.16834 1.17446 0.81398 0.76260 0.54658 0.90528 0.95038 0.73472 -0.00645 0.14859 0.22235 1.17448 0.81398 0.76371 0.56351 0.96137 0.89565 0.72749 0.11703 0.04451 0.21524 0.50767 0.25190 0.51310 0.27161 0.50918 0.21761 0.51061 0.26308 0.50931 0.24191 0.51047 0.27083 0.50799 0.22716 0.50809 0.22455 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.183231 -0.202496 0.441552 -0.500495 0.018391 -0.494623 -0.679175 0.174615 -0.252501 -0.276960 0.240428 0.215294 0.273217 0.226303 0.248779 0.218696 0.264853 0.267353 0.00000 -4.16142670e-01 3.93059875e-02 -3.68954045e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0577 0.0999 -0.0938 1.0666 -66.3054 -59.1212 -58.2104 -13.3956 -1.4647 1.4088 -5.0930 2.0911 3.0019 -13.3956 -1.4647 1.4088 -14.3286 -7.8838 2.4304 9.5320 -15.6116 -1.2928 3.6322 -2.9197 -0.2007 0.5297 -1330.0432 -575.2815 -133.1953 -71.1262 -32.0982 -13.9422 -5.2984 -19.8686 -19.1113 -340.7221 -229.1288 -118.5423 -2.1144 -12.3634 14.1012 0 -459.4796234 5.754E-9 6.481E-5 -3.7865574,1.5547127,2.2318447,-9.9592819,-1.0889858,1.0473846 C01 [X(C8H8O2)] -0.4161427 0.039306 -0.0368954 @ -0.000059899 -0.000064160 0.000020280 0.000047905 0.000042535 -0.000007989 0.000056115 0.000075213 0.000062184 -0.000172871 0.000188311 -0.000109168 -0.000040891 -0.000136082 -0.000031666 -0.000061385 -0.000078834 -0.000017688 -0.000015628 -0.000014918 0.000078434 0.000149922 0.000127531 0.000052274 0.000051071 0.000024348 -0.000003775 -0.000040414 -0.000063906 -0.000020738 -0.000008798 -0.000103770 0.000060395 0.000042501 -0.000004510 -0.000004157 0.000014738 0.000068437 0.000011962 -0.000031629 0.000012989 0.000002887 0.000008961 -0.000007323 -0.000017002 0.000014023 0.000026497 -0.000058626 -0.000011270 -0.000061085 -0.000007173 0.000057548 -0.000031273 -0.000010435 128.08440000000002 AuxInfo=1/0/N:7,4,10,9,6,3,8,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:18O1O1C3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s2s6;s5;s8s9;s4;s4;s6;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000078494 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:7,4,10,9,6,3,8,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:18O1O1C3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s2s6;s5;s8s9;s4;s4;s6;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23041.inp" -scrdir="/scratch/" chk=000078494-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 000078494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000261 0.000075 0.025552 0.011751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.518894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 481.1421750480 116 272 116 36 36 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:7,4,10,9,6,3,8,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:18O1O1C3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s2s6;s5;s8s9;s4;s4;s6;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.450087 0.000000 2.422566 3.657838 0.000000 2.875072 4.949192 1.511793 0.000000 1.273418 4.176893 1.506112 2.581666 0.000000 3.639614 2.407275 1.373273 2.542213 2.480363 0.000000 3.317048 5.774687 2.543970 1.555491 3.282997 3.499987 0.000000 4.175261 1.274865 2.506490 3.916705 2.902032 1.482662 4.768930 0.000000 2.399375 3.635084 2.574147 3.939756 1.488672 2.882410 4.608905 2.482640 0.000000 3.635689 2.406337 2.924201 4.433305 2.490081 2.546209 5.189534 1.490636 1.365585 0.000000 2.620042 5.691911 2.146206 1.105429 2.731550 3.331975 2.171122 4.590900 4.173941 4.886181 0.000000 3.922848 4.970685 2.151357 1.105140 3.487143 2.668077 2.189373 4.142763 4.711177 4.960565 1.789872 0.000000 4.568390 2.627159 2.159142 2.799667 3.496812 1.096556 3.711185 2.194853 3.976279 3.517019 3.693247 2.486360 0.000000 4.113527 6.739870 3.492980 2.193638 4.255494 4.427251 1.104365 5.776501 5.644570 6.253873 2.507463 2.509608 4.478273 0.000000 2.759979 6.117085 2.822252 2.202481 3.024443 3.946008 1.103128 5.007710 4.314285 5.114747 2.509336 3.107854 4.403591 1.786255 0.000000 4.004306 5.430420 2.813440 2.208781 3.702365 3.388422 1.104598 4.577655 4.810907 5.159305 3.100284 2.560454 3.445907 1.789473 1.793815 0.000000 2.614436 4.561395 3.542476 4.779536 2.200447 3.975441 5.332206 3.499208 1.095733 2.163588 4.855298 5.641278 5.070471 6.333937 4.848823 5.610103 0.000000 4.558168 2.633111 4.017357 5.527575 3.505175 3.519537 6.248351 2.208590 2.165516 1.095665 5.968650 6.026404 4.389600 7.323962 6.131442 6.159348 2.551825 0.000000 C8H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:7,4,10,9,6,3,8,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:18O1O1C3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s2s6;s5;s8s9;s4;s4;s6;s7;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 2.1908802 1.0241955 0.7416520 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= 2926 NPrTT= 15112 LenC2= 2809 LenP2D= 10317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.54D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -459.275757216417 -459.335871825658 -0.060114609241 -459.403571114354 -0.067699288696 -459.047306511429 0.356264602925 -459.451334923023 -0.404028411594 -459.475459864397 -0.024124941373 -459.478311569374 -0.002851704977 -459.479594220313 -0.001282650940 -459.479602007467 -0.000007787154 -459.479603160861 -0.000001153394 -459.479628776242 -0.000025615381 -459.479628740763 0.000000035479 -459.479628831874 -0.000000091111 -459.479628829737 0.000000002137 -459.479628890520 -0.000000060783 -459.479628891291 -0.000000000771 -459.479628891368 -0.000000000077 -459.479628891378 -0.000000000010 -459.479628891380 -0.000000000003 -459.479628891 19 4.572531303186e+02 -2.034086635721e+03 6.362117014625e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24057006. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24051385. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.05D-15 1.75D-09 XBig12= 6.38D+02 1.81D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 2.74D+02 2.41D+00. 54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 1.82D+00 1.53D-01. 54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 1.75D-03 5.36D-03. 35 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 2.68D-07 7.31D-05. 6 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 3.51D-11 7.06D-07. 1 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 3.30D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 258 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.565 -18.967 94.472 4.804 1.785 48.812 363.910 -158.478 236.269 21.621 -4.206 73.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT454S 2017-06-13T10:07:46.000+02:00 -18.78577 -18.78133 -10.01520 -10.01183 -9.95599 -9.94992 -9.94934 -9.94047 -9.91824 -9.89754 -0.97454 -0.96810 -0.79449 -0.74442 -0.68960 -0.64667 -0.59493 -0.56844 -0.52949 -0.47247 -0.45206 -0.43085 -0.41780 -0.40186 -0.39703 -0.38203 -0.37413 -0.36741 -0.35612 -0.34662 -0.32424 -0.31277 -0.27799 -0.26345 -0.23159 -0.22445 -0.16902 -0.06734 -0.04516 0.06184 0.08547 0.09225 0.10148 0.11372 0.12792 0.13153 0.14744 0.15134 0.16092 0.17699 0.17964 0.18390 0.20055 0.21518 0.24023 0.25430 0.25579 0.27369 0.28345 0.29032 0.30886 0.32157 0.32436 0.33566 0.33918 0.35085 0.37495 0.38002 0.39092 0.40969 0.41969 0.44870 0.45298 0.46450 0.47690 0.48392 0.48991 0.51984 0.58288 0.58803 0.63373 0.68388 0.70986 0.72998 0.74689 0.76063 0.76571 0.83215 0.85101 0.87528 0.92951 0.94099 0.95727 0.99285 1.01916 1.05917 1.08411 1.08550 1.10648 1.13408 1.14838 1.26021 1.32491 1.37976 1.62731 1.70919 22.25789 22.48455 22.50890 22.55491 22.57428 22.63487 22.65907 22.71257 41.50863 41.54221 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.183244 -0.202499 0.441463 -0.500493 0.018422 -0.494541 -0.679169 0.174628 -0.252483 -0.276979 0.240428 0.215293 0.273208 0.226303 0.248768 0.218695 0.264848 0.267351 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.183244 -0.202499 0.441463 -0.044772 0.018422 -0.221333 0.014598 0.174628 0.012365 -0.009627 0.00000 -4.18255140e-01 -2.34505557e-02 2.55908811e-02 1.29565101e+02 -1.89674558e+01 9.44718367e+01 4.80414260e+00 1.78470658e+00 4.88115918e+01 -9.9857 -8.1815 -0.0007 -0.0007 -0.0006 3.3087 61.1376 89.7144 129.9555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.0102 89.7109 129.9453 205.0770 229.2733 286.7145 305.1745 378.3889 421.9521 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