Gaussian 09 GINC-KIMIK2031 CBGUSER 000196075 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:13,9,12,7,5,11,6,8,10,3,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OOOO1C3C3CC3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s1s4s6;s3s8;s9s11;s2;s7;s7;s9;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18400.inp" -scrdir="/scratch/" chk=000196075.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000196075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 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 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 R22 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 11 12 13 13 13 7 10 8 13 11 21 10 6 7 9 8 10 14 15 11 12 16 12 17 18 19 20 1.4679 1.403 1.3615 1.4549 1.371 0.9988 1.2027 1.4327 1.5029 1.3741 1.3822 1.4792 1.1037 1.1037 1.4462 1.4156 1.0878 1.3851 1.0912 1.0962 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 11 6 6 7 5 5 8 1 1 1 5 5 14 2 2 6 5 5 12 1 1 4 3 3 8 9 9 11 2 2 2 18 18 19 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 13 21 7 9 9 8 10 10 5 14 15 14 15 15 6 11 11 12 16 16 4 6 6 8 12 12 11 17 17 18 19 20 19 20 20 110.4105 119.458 111.3106 108.4252 122.6987 128.876 119.1155 107.7147 133.1698 105.061 105.5943 105.5936 114.3275 114.3393 110.9403 131.0911 110.7798 118.1291 118.5804 121.8919 119.5277 117.7734 108.3886 133.838 121.1468 117.1717 121.6815 119.7947 120.6275 119.5778 101.5551 110.1069 110.1093 111.9243 111.9197 110.8649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 10 10 10 7 7 13 13 8 8 8 21 21 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 10 10 5 5 8 8 2 2 6 6 5 5 16 16 3 3 8 8 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 7 7 7 10 10 8 8 13 13 13 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 14 15 4 6 6 11 18 19 20 8 12 8 10 8 10 1 14 15 1 14 15 12 16 12 16 2 11 2 11 1 4 1 4 3 12 3 12 11 17 11 17 9 17 9 17 0.0309 -121.1681 121.243 179.9603 -0.0372 -0.0861 179.9361 -179.9396 61.3301 -61.2135 0.0641 -179.9458 179.9859 -0.009 -0.0161 179.989 -0.0125 115.2755 -115.3057 179.9897 -64.7223 64.6965 0.0127 -179.9889 -179.9898 0.0086 -179.9674 0.0091 0.026 -179.9975 0.0285 -179.9685 -179.9655 0.0376 -0.029 179.9814 179.99 0.0004 -0.0027 -179.9975 179.9989 0.004 -179.9938 0.0011 -0.0037 179.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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= 4465 NPrTT= 23302 LenC2= 4223 LenP2D= 15004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.52D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00903 0.00965 0.01202 0.01473 0.01508 0.01699 0.01840 0.01957 0.02052 0.02076 0.02091 0.02196 0.02200 0.02230 0.05739 0.07197 0.09981 0.10682 0.11016 0.11246 0.15356 0.16000 0.16000 0.16002 0.16040 0.16449 0.22454 0.23980 0.24601 0.24898 0.25000 0.25000 0.25092 0.26010 0.30267 0.31722 0.33274 0.33283 0.33955 0.34104 0.34130 0.34609 0.34795 0.34923 0.35068 0.37101 0.38335 0.40654 0.43773 0.44945 0.47082 0.47461 0.48212 0.50289 0.52427 0.67053 0.95167 RFO step: Lambda=-2.20262640D-05 EMin= 9.02826193D-03 1 2 3 0.00168162 0.00000201 0.00000000 0.00000182 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D43 D44 D45 D46 2.80303 2.69580 2.64111 2.78904 2.63318 1.88135 2.35498 2.69522 2.85918 2.64545 2.68265 2.83043 2.08754 2.08754 2.71234 2.67605 2.06860 2.65611 2.06654 2.08006 2.08005 2.08014 1.92391 2.16379 1.88010 1.90254 2.13886 2.24178 2.07736 1.88869 2.31714 1.83104 1.87736 1.87722 1.98083 1.98047 1.90966 2.29955 1.92084 2.06280 2.06810 2.11772 2.09737 2.09341 1.87859 2.31118 2.07507 2.08563 2.12248 2.09678 2.12285 2.06356 1.81617 1.93193 1.93190 1.93779 1.93749 1.90751 -0.00018 -2.11432 2.11347 -3.14016 0.00034 -0.00317 3.13885 3.13990 1.05703 -1.06080 0.00127 -3.14012 3.14123 0.00026 0.00023 -3.14074 -0.00006 2.04454 -2.04430 3.14090 -1.09769 1.09666 0.00026 3.14143 -3.14062 0.00055 3.14129 -0.00075 -0.00111 3.14004 -0.00038 3.13993 -3.14123 -0.00092 0.00066 -3.14114 -3.14057 0.00081 -0.00021 3.14107 -3.14139 -0.00011 3.14106 -0.00023 -0.00033 3.14157 -0.00019 -0.00037 -0.00009 0.00029 0.00026 0.00062 -0.00138 0.00012 -0.00038 0.00021 -0.00054 -0.00123 0.00006 0.00006 -0.00013 -0.00084 -0.00018 0.00023 0.00003 -0.00012 -0.00024 -0.00019 0.00037 0.00017 0.00007 0.00013 0.00011 -0.00024 0.00005 0.00006 -0.00011 -0.00050 0.00023 0.00022 0.00011 0.00011 -0.00017 0.00020 0.00004 -0.00024 -0.00017 0.00001 0.00016 -0.00032 -0.00006 0.00038 0.00044 -0.00068 0.00024 0.00000 0.00006 -0.00006 0.00036 0.00011 0.00005 -0.00010 -0.00011 -0.00029 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00011 0.00014 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00012 -0.00008 -0.00012 0.00012 0.00013 -0.00009 -0.00028 0.00000 0.00002 -0.00003 -0.00017 -0.00001 -0.00001 -0.00043 -0.00018 -0.00003 -0.00004 0.00001 -0.00001 -0.00004 -0.00003 -0.00028 0.00003 -0.00006 -0.00003 0.00000 0.00003 -0.00003 -0.00006 0.00009 0.00013 0.00008 0.00008 -0.00005 -0.00005 -0.00016 0.00035 -0.00042 0.00008 -0.00004 -0.00005 0.00008 -0.00031 0.00025 0.00007 -0.00010 0.00011 -0.00001 0.00001 0.00012 -0.00013 -0.00029 0.00003 0.00002 0.00015 0.00015 -0.00007 -0.00001 -0.00007 0.00004 0.00006 0.00001 -0.00003 -0.00002 -0.00005 -0.00008 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00017 -0.00014 -0.00001 0.00015 -0.00016 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00006 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00051 -0.00092 -0.00028 0.00073 0.00044 0.00132 -0.00152 0.00034 -0.00112 0.00039 -0.00130 -0.00375 0.00018 0.00019 -0.00026 -0.00192 -0.00052 0.00043 0.00008 -0.00037 -0.00070 -0.00055 0.00148 0.00047 0.00031 0.00060 0.00043 -0.00103 0.00030 0.00026 -0.00056 -0.00186 0.00153 0.00143 0.00032 0.00029 -0.00151 0.00055 0.00047 -0.00101 -0.00067 -0.00016 0.00084 -0.00108 -0.00049 0.00157 0.00188 -0.00280 0.00092 0.00005 0.00037 -0.00042 0.00273 0.00056 0.00014 -0.00028 -0.00041 -0.00248 -0.00079 -0.00095 -0.00072 -0.00106 0.00081 -0.00006 0.00019 0.00255 0.00103 0.00369 -0.00046 -0.00095 -0.00034 0.00000 -0.00002 0.00032 0.00047 0.00132 -0.00025 0.00013 0.00098 -0.00059 -0.00018 -0.00003 0.00020 0.00035 0.00051 0.00024 0.00007 -0.00020 -0.00049 0.00169 -0.00009 0.00210 -0.00098 -0.00047 -0.00076 -0.00026 0.00016 0.00039 0.00001 0.00024 0.00057 0.00035 0.00006 -0.00016 -0.00056 -0.00104 -0.00036 0.00061 0.00057 0.00144 -0.00161 0.00006 -0.00112 0.00040 -0.00133 -0.00392 0.00017 0.00018 -0.00069 -0.00211 -0.00055 0.00039 0.00009 -0.00039 -0.00073 -0.00059 0.00119 0.00050 0.00025 0.00057 0.00043 -0.00100 0.00027 0.00020 -0.00047 -0.00173 0.00161 0.00151 0.00028 0.00024 -0.00168 0.00089 0.00005 -0.00094 -0.00071 -0.00021 0.00092 -0.00139 -0.00024 0.00164 0.00178 -0.00268 0.00090 0.00006 0.00049 -0.00054 0.00244 0.00058 0.00016 -0.00012 -0.00026 -0.00255 -0.00080 -0.00102 -0.00069 -0.00100 0.00082 -0.00009 0.00017 0.00250 0.00095 0.00367 -0.00046 -0.00095 -0.00035 0.00000 -0.00002 0.00033 0.00048 0.00149 -0.00039 0.00012 0.00113 -0.00076 -0.00018 -0.00004 0.00023 0.00036 0.00050 0.00022 0.00005 -0.00023 -0.00050 0.00164 -0.00008 0.00205 -0.00097 -0.00047 -0.00075 -0.00025 0.00016 0.00038 0.00002 0.00024 0.00056 0.00035 0.00005 -0.00016 2.80247 2.69476 2.64074 2.78965 2.63375 1.88279 2.35337 2.69529 2.85806 2.64585 2.68132 2.82651 2.08771 2.08772 2.71165 2.67394 2.06805 2.65651 2.06663 2.07967 2.07932 2.07956 1.92510 2.16429 1.88035 1.90312 2.13928 2.24079 2.07762 1.88889 2.31667 1.82932 1.87897 1.87873 1.98111 1.98071 1.90798 2.30045 1.92088 2.06186 2.06739 2.11751 2.09829 2.09202 1.87835 2.31281 2.07686 2.08295 2.12338 2.09683 2.12333 2.06302 1.81861 1.93252 1.93205 1.93767 1.93723 1.90496 -0.00099 -2.11534 2.11278 -3.14115 0.00116 -0.00326 3.13902 -3.14079 1.05798 -1.05713 0.00081 -3.14107 3.14088 0.00026 0.00022 -3.14040 0.00042 2.04603 -2.04469 3.14101 -1.09656 1.09590 0.00008 3.14139 -3.14039 0.00092 -3.14139 -0.00053 -0.00106 3.13981 -0.00088 3.14157 -3.14131 0.00113 -0.00030 3.14158 -3.14132 0.00057 -0.00005 3.14144 -3.14137 0.00013 -3.14157 0.00011 -0.00028 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001379 0.000271 0.005923 0.001682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.126340e-05 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 R22 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 11 12 13 13 13 7 10 8 13 11 21 10 6 7 9 8 10 14 15 11 12 16 12 17 18 19 20 1.4833 1.4266 1.3976 1.4759 1.3934 0.9956 1.2462 1.4263 1.513 1.3999 1.4196 1.4978 1.1047 1.1047 1.4353 1.4161 1.0947 1.4056 1.0936 1.1007 1.1007 1.1008 -DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = -0.0014|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 7 8 11 6 6 7 5 5 8 1 1 1 5 5 14 2 2 6 5 5 12 1 1 4 3 3 8 9 9 11 2 2 2 18 18 19 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 13 21 7 9 9 8 10 10 5 14 15 14 15 15 6 11 11 12 16 16 4 6 6 8 12 12 11 17 17 18 19 20 19 20 20 110.2319 123.9759 107.7217 109.0078 122.5474 128.4448 119.0238 108.2138 132.7624 104.9111 107.5647 107.5566 113.4934 113.4727 109.4156 131.7547 110.0558 118.1895 118.4936 121.3362 120.1702 119.9438 107.6354 132.4207 118.893 119.4979 121.6092 120.1365 121.6301 118.2335 104.059 110.6916 110.6895 111.0271 111.01 109.2924 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 10 10 10 7 7 13 13 8 8 8 21 21 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 10 10 5 5 8 8 2 2 6 6 5 5 16 16 3 3 8 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 7 7 7 10 10 8 8 13 13 13 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 14 15 4 6 6 11 18 19 20 8 12 8 10 8 10 1 14 15 1 14 15 12 16 12 16 2 11 2 11 1 4 1 4 3 12 3 12 11 17 11 17 9 17 9 -0.0104 -121.1416 121.0926 -179.9177 0.0196 -0.1815 179.8426 -180.0972 60.5636 -60.7793 0.0726 -179.9158 179.9794 0.0151 0.0133 -179.951 -0.0033 117.1437 -117.1297 179.9602 -62.8928 62.8338 0.015 179.9909 -179.9441 0.0318 -180.0173 -0.043 -0.0635 179.9108 -0.0215 179.9048 -179.979 -0.0527 0.038 180.0262 -179.9416 0.0466 -0.0123 179.9699 -179.9884 -0.0062 -180.0307 -0.0135 -0.0188 -DE/DX = 0.0|-DE/DX = 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13243 0.85922 0.95858 0.88218 1.15491 0.99340 1.26588 0.34671 0.16211 0.45962 1.13221 0.85949 0.93565 0.88800 1.18181 0.98489 1.30100 0.39266 0.15745 0.47054 1.13226 0.85948 0.94604 0.89243 1.04337 1.12547 1.30250 0.28436 0.31361 0.51654 1.13242 0.85922 0.97029 0.84363 1.30807 1.07973 1.03371 0.43075 0.19526 0.35964 1.17431 0.81387 0.75453 0.40082 0.89708 0.91976 0.80265 -0.10566 -0.20329 0.19389 1.17417 0.81392 0.73841 0.47100 0.90415 0.91013 0.85915 -0.00614 -0.06729 0.27457 1.17434 0.81411 0.74549 0.65672 0.91953 0.72419 0.97684 0.10292 0.08580 0.23425 1.17431 0.81385 0.76763 0.28423 0.92738 0.80530 0.84526 0.03780 -0.00471 0.19581 1.17430 0.81410 0.74529 0.54994 0.91343 0.94375 0.79181 0.09132 0.15370 0.23495 1.17451 0.81384 0.80272 0.17896 0.85200 0.88132 0.76428 0.14387 0.04559 0.14860 1.17437 0.81393 0.77152 0.31143 0.77097 0.95682 0.83463 0.02153 0.04360 0.19733 1.17433 0.81409 0.75172 0.53189 0.93094 0.92287 0.78242 0.07668 0.11606 0.24047 1.17437 0.81420 0.75725 0.68766 0.93906 0.71495 0.98355 0.15275 0.07931 0.20190 0.51039 0.24625 0.51041 0.24622 0.51749 0.23204 0.51131 0.22663 0.51637 0.26240 0.51236 0.23561 0.51238 0.23563 0.46736 0.14765 -1.4805 -1.7129 0.3673 2.2937 -80.5779 -67.9330 -75.2456 -15.5273 2.9416 0.8771 -5.9924 6.6525 -0.6601 -15.5273 2.9416 0.8771 12.7891 -8.0098 40.1332 -6.1522 -2.9400 18.9003 12.9767 6.5846 18.0858 7.1304 -1531.2614 -1093.9807 -133.8162 -152.3368 87.7190 -72.7312 67.5680 60.7222 75.3227 -439.5471 -272.5914 -226.8034 36.8270 28.4326 -15.3891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,9,12,7,5,11,6,8,10,3,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OOOO1C3C3CC3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s1s4s6;s3s8;s9s11;s2;s7;s7;s9;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.691038 0.000000 6.065307 2.589532 0.000000 2.315779 3.511653 5.702555 0.000000 2.375786 3.807709 4.183064 3.595344 0.000000 2.360746 2.571208 3.718955 2.512900 1.426251 0.000000 1.483297 4.964732 5.680702 3.559565 1.513013 2.393547 0.000000 3.760676 1.397613 2.436067 3.304562 2.452370 1.419599 3.733533 0.000000 3.747737 4.247486 3.714310 4.900581 1.399911 2.478366 2.623517 2.868804 0.000000 1.426555 3.367758 5.098440 1.246202 2.369180 1.497799 2.387204 2.673195 3.712701 0.000000 4.744250 2.321485 1.393420 4.697508 2.789660 2.449576 4.288776 1.435310 2.445312 3.910552 0.000000 4.746184 3.650870 2.417835 5.343033 2.420034 2.843113 3.873029 2.480007 1.416103 4.313798 1.405555 0.000000 4.729093 1.475897 4.045293 2.901845 4.584085 3.172072 5.415435 2.537141 5.344437 3.302586 3.739700 4.988547 0.000000 2.099872 5.662449 6.253282 4.209227 2.200477 3.152400 1.104677 4.428105 3.031511 3.113686 4.878955 4.331762 6.119008 0.000000 2.099767 5.662034 6.251918 4.208174 2.200225 3.152108 1.104678 4.427592 3.030861 3.113271 4.877944 4.330739 6.120005 1.803311 0.000000 4.283546 5.340253 4.597103 5.775185 2.179890 3.472216 2.920650 3.963461 1.094657 4.544997 3.437025 2.182140 6.429981 3.091101 3.090477 0.000000 5.787819 4.471034 2.620878 6.431567 3.425482 3.936051 4.803534 3.454613 2.196704 5.406624 2.150753 1.093566 5.884633 5.169404 5.168146 2.539792 0.000000 5.828053 2.044291 4.310867 3.922627 5.594821 4.207909 6.498263 3.366105 6.232641 4.401522 4.345873 5.694381 1.100718 7.193041 7.193065 7.326906 6.483314 0.000000 4.417932 2.130227 4.609169 2.504895 4.577917 3.191467 5.232799 2.869001 5.469605 3.045115 4.149604 5.282560 1.100715 6.057877 5.786552 6.521531 6.228573 1.814554 0.000000 4.425888 2.130238 4.606523 2.518641 4.581263 3.196017 5.238212 2.870356 5.470789 3.054171 4.148653 5.281984 1.100764 5.789868 6.065025 6.522687 6.227078 1.814408 1.795514 0.000000 6.170393 2.005733 0.995567 5.425506 4.588619 3.820553 6.022320 2.409777 4.388587 5.032174 1.943531 3.228213 3.347925 6.643963 6.642333 5.360077 3.583900 3.439669 3.997032 3.994777 0.000000 1.1042030 0.8010304 0.4670482 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= 144 144 144 144 144 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 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= 4465 NPrTT= 23302 LenC2= 4212 LenP2D= 14902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.66D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.622392217673 -647.687608168961 -0.065215951289 -647.756429782386 -0.068821613425 -647.334858887767 0.421570894619 -647.801601452792 -0.466742565025 -647.833711368739 -0.032109915948 -647.840003075896 -0.006291707156 -647.840445490637 -0.000442414741 -647.840455554745 -0.000010064108 -647.840459797962 -0.000004243216 -647.840483623577 -0.000023825615 -647.840483774736 -0.000000151160 -647.840483724828 0.000000049909 -647.840483850555 -0.000000125727 -647.840483855718 -0.000000005163 -647.840483856034 -0.000000000316 -647.840483856091 -0.000000000057 -647.840483856103 -0.000000000012 -647.840483856 18 6.456101862882e+02 -3.101074112742e+03 1.015198029514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.82479458e-01 -6.73909059e-01 1.44520039e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009456208 -0.006055860 -0.000072161 -0.011841952 0.005557835 0.000337929 -0.020703710 0.011849229 0.000292397 0.004805195 0.070065193 -0.009854199 0.008714118 0.014415637 -0.002718397 0.019298716 -0.014376749 0.000175666 0.008698965 -0.002549640 -0.000436652 -0.024117107 -0.022194850 0.005209048 -0.009936173 -0.013115840 0.002681235 0.000214284 -0.044085807 0.005904040 0.009188081 0.007635292 -0.001900910 0.009208892 -0.012949757 0.000911558 -0.011568578 0.009640162 -0.000270937 -0.000775368 -0.005493841 -0.000520028 -0.000564617 -0.005145796 0.002040527 0.002470911 -0.003879719 0.000283825 -0.002416430 0.000467086 0.000157062 0.002228536 0.007917037 -0.001264511 0.001507504 0.003180507 -0.000985139 0.001614041 0.003310551 -0.000136418 0.004518484 -0.004190669 0.000166065 0.070065193 0.013247503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -647.851108189513 -647.851306103158 -0.000197913645 -647.851219090862 0.000087012295 -647.851334538337 -0.000115447474 -647.851340153071 -0.000005614735 -647.851353941145 -0.000013788074 -647.851353756956 0.000000184189 -647.851354161688 -0.000000404732 -647.851354196745 -0.000000035057 -647.851354230182 -0.000000033437 -647.851354232154 -0.000000001972 -647.851354232286 -0.000000000132 -647.851354232301 -0.000000000015 -647.851354232287 0.000000000015 -647.851354232 14 6.449248124885e+02 -3.077487583595e+03 1.003830560876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 V V V V V V V V V V V V V V V V V V -18.822794 -18.809220 -18.797406 -18.762639 -10.037936 -9.997780 -9.983071 -9.975121 -9.957395 -9.946183 -9.939885 -9.927360 -9.926899 -1.010239 -1.002708 -0.970273 -0.944349 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2142 -1.8351 0.3677 2.2310 -82.2840 -66.0368 -75.7475 -16.4442 3.1395 0.6881 -7.5946 8.6527 -1.0581 -16.4442 3.1395 0.6881 17.2090 -4.0824 40.6824 -9.6405 -3.4209 18.7686 11.7957 7.0567 17.7057 7.7771 -1619.8652 -1112.6947 -135.4479 -138.9177 91.2339 -67.7907 66.1944 61.6923 76.5311 -440.8906 -281.1432 -233.7911 35.7859 29.5509 -10.1001 0 -647.8513542 5.629E-9 3.909E-4 -5.646401,6.4330514,-0.7866504,-12.2258669,2.3341114,0.5116189 C01 [X(C9H8O4)] -0.4777102 -0.7220001 0.1446782 @ -0.000759216 0.000100892 0.000069799 0.000108138 -0.000420160 0.000000602 -0.000179443 -0.000956371 0.000147814 0.000192790 -0.001380556 0.000202440 0.000395227 0.000502919 -0.000079169 0.000492545 0.000563439 -0.000080361 -0.000080419 0.000108014 -0.000000974 0.000415257 0.000117977 -0.000024343 -0.000814963 -0.000434476 0.000128383 -0.000971426 0.000636016 -0.000067623 0.000638275 0.000749771 -0.000188982 0.000682722 -0.000381767 -0.000015767 -0.000343470 0.000135215 -0.000056090 0.000068510 -0.000184156 -0.000035754 0.000075274 -0.000160459 0.000060668 0.000010771 0.000191324 -0.000024529 -0.000059818 0.000014665 0.000007302 0.000228092 0.000097484 -0.000012909 0.000027531 0.000098416 0.000292659 0.000010126 -0.000000206 -0.000268500 -0.000136503 0.000602018 -0.000054667 172.09389999999996 AuxInfo=1/0/N:13,9,12,7,5,11,6,8,10,3,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OOOO1C3C3CC3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s1s4s6;s3s8;s9s11;s2;s7;s7;s9;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000196075 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,9,12,7,5,11,6,8,10,3,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OOOO1C3C3CC3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s1s4s6;s3s8;s9s11;s2;s7;s7;s9;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18762.inp" -scrdir="/scratch/" chk=000196075-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 000196075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 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 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| 0.001382 0.000393 0.011120 0.003549 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.249685e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 780.8808203839 146 344 146 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 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 0 172.09389999999996 AuxInfo=1/0/N:13,9,12,7,5,11,6,8,10,3,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OOOO1C3C3CC3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s1s4s6;s3s8;s9s11;s2;s7;s7;s9;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.691038 0.000000 6.065307 2.589531 0.000000 2.315779 3.511653 5.702555 0.000000 2.375786 3.807709 4.183063 3.595344 0.000000 2.360747 2.571208 3.718955 2.512900 1.426251 0.000000 1.483297 4.964732 5.680702 3.559566 1.513014 2.393547 0.000000 3.760676 1.397613 2.436067 3.304562 2.452369 1.419599 3.733532 0.000000 3.747738 4.247486 3.714310 4.900581 1.399911 2.478367 2.623517 2.868804 0.000000 1.426556 3.367758 5.098439 1.246201 2.369180 1.497799 2.387205 2.673195 3.712701 0.000000 4.744251 2.321485 1.393419 4.697508 2.789660 2.449576 4.288777 1.435310 2.445312 3.910552 0.000000 4.746184 3.650871 2.417835 5.343034 2.420035 2.843113 3.873029 2.480007 1.416103 4.313799 1.405556 0.000000 4.729093 1.475897 4.045293 2.901846 4.584085 3.172072 5.415436 2.537141 5.344438 3.302586 3.739700 4.988548 0.000000 2.099871 5.662450 6.253283 4.209227 2.200478 3.152401 1.104677 4.428105 3.031512 3.113687 4.878955 4.331763 6.119008 0.000000 2.099767 5.662034 6.251918 4.208174 2.200226 3.152108 1.104678 4.427591 3.030862 3.113272 4.877945 4.330740 6.120005 1.803311 0.000000 4.283546 5.340253 4.597103 5.775186 2.179891 3.472217 2.920649 3.963461 1.094657 4.544998 3.437025 2.182141 6.429981 3.091101 3.090478 0.000000 5.787819 4.471034 2.620877 6.431567 3.425482 3.936051 4.803534 3.454613 2.196704 5.406624 2.150752 1.093565 5.884633 5.169405 5.168146 2.539793 0.000000 5.828053 2.044290 4.310867 3.922627 5.594820 4.207908 6.498263 3.366105 6.232641 4.401522 4.345873 5.694381 1.100718 7.193041 7.193065 7.326906 6.483313 0.000000 4.417932 2.130227 4.609168 2.504895 4.577917 3.191467 5.232799 2.869001 5.469605 3.045114 4.149604 5.282560 1.100715 6.057877 5.786552 6.521531 6.228572 1.814554 0.000000 4.425889 2.130238 4.606523 2.518641 4.581263 3.196017 5.238213 2.870357 5.470790 3.054171 4.148654 5.281985 1.100764 5.789868 6.065025 6.522687 6.227078 1.814408 1.795515 0.000000 6.170393 2.005733 0.995566 5.425507 4.588619 3.820552 6.022320 2.409777 4.388587 5.032173 1.943530 3.228213 3.347925 6.643964 6.642333 5.360077 3.583899 3.439669 3.997033 3.994778 0.000000 C9H8O4 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 0 172.09389999999996 AuxInfo=1/0/N:13,9,12,7,5,11,6,8,10,3,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OOOO1C3C3CC3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s1s4s6;s3s8;s9s11;s2;s7;s7;s9;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1042028 0.8010304 0.4670482 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= 4465 NPrTT= 23302 LenC2= 4212 LenP2D= 14902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.66D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.637655846319 -647.694085350417 -0.056429504098 -647.746415403118 -0.052330052700 -647.342712125087 0.403703278030 -647.818981704214 -0.476269579126 -647.840447470837 -0.021465766623 -647.850698410365 -0.010250939528 -647.851305832026 -0.000607421661 -647.851321680068 -0.000015848043 -647.851327846902 -0.000006166833 -647.851329152745 -0.000001305843 -647.851353535107 -0.000024382363 -647.851353658071 -0.000000122964 -647.851353603174 0.000000054898 -647.851353688404 -0.000000085230 -647.851353690827 -0.000000002424 -647.851353691056 -0.000000000229 -647.851353691076 -0.000000000020 -647.851353691084 -0.000000000008 -647.851353691 19 6.449247860966e+02 -3.077487412234e+03 1.003830452062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177118. 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= 10731 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= 7.05D-15 1.52D-09 XBig12= 3.62D+02 1.02D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.18D+02 1.86D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 6.31D-01 1.13D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 5.48D-04 3.03D-03. 50 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 7.74D-08 5.80D-05. 12 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 1.22D-11 3.77D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 2.13D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.151 -5.345 142.914 0.023 -0.018 52.139 274.075 -17.202 308.590 0.081 -0.125 78.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT807.400S Wed Nov 1 00:53:38 2017 -18.82279 -18.80922 -18.79740 -18.76264 -10.03793 -9.99778 -9.98307 -9.97512 -9.95739 -9.94618 -9.93988 -9.92736 -9.92691 -1.01024 -1.00271 -0.97027 -0.94435 -0.80456 -0.72094 -0.71617 -0.67523 -0.64190 -0.59393 -0.56418 -0.52528 -0.50797 -0.48351 -0.47120 -0.44977 -0.43928 -0.42485 -0.41621 -0.40375 -0.37797 -0.37658 -0.37257 -0.36976 -0.35483 -0.32231 -0.31253 -0.31067 -0.30851 -0.30062 -0.25581 -0.23614 -0.23274 -0.20011 -0.08948 -0.04623 -0.00215 0.00462 0.03454 0.07935 0.08330 0.09346 0.09681 0.10551 0.11297 0.13579 0.14754 0.15613 0.16945 0.17410 0.18192 0.19101 0.19124 0.20419 0.21009 0.21389 0.24483 0.24551 0.26467 0.27470 0.27663 0.28938 0.29372 0.31023 0.31893 0.33416 0.34810 0.35939 0.36546 0.36641 0.37877 0.39090 0.41393 0.42091 0.42280 0.43474 0.44678 0.45115 0.47838 0.50161 0.51456 0.53313 0.55336 0.59907 0.62085 0.63968 0.66682 0.68006 0.71672 0.72862 0.74778 0.76535 0.79328 0.79852 0.83229 0.83520 0.84521 0.87279 0.90293 0.91607 0.94702 0.94968 0.96369 1.01413 1.07181 1.07412 1.08392 1.08711 1.09751 1.11041 1.14016 1.16118 1.17278 1.21730 1.30657 1.39644 1.63577 1.71193 1.75093 1.77945 22.23609 22.48288 22.50215 22.53327 22.56772 22.57121 22.64408 22.67706 22.77407 41.48653 41.51371 41.53266 41.56605 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 O O C C C C C C C C C H H H H H H H H -0.220635 -0.343828 -0.420079 -0.238577 0.335073 -0.027010 -0.419631 0.159290 -0.396798 0.186031 0.096528 -0.329587 -0.488431 0.244210 0.244210 0.246448 0.259652 0.222294 0.252793 0.251901 0.386147 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.220635 -0.343828 -0.033932 -0.238577 0.335073 -0.027010 0.068789 0.159290 -0.150351 0.186031 0.096528 -0.069935 0.238557 0.00000 -5.17871892e-01 -7.08513111e-01 2.99430846e-03 1.34151009e+02 -5.34465131e+00 1.42913623e+02 2.29249763e-02 -1.77366421e-02 5.21394590e+01 -51.9197 -7.8904 -0.0006 0.0003 0.0005 7.5406 9.1614 102.1820 124.7190 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 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|A|A|A|A|A|A|A|A|A -51.8772 102.1633 124.7182 176.3130 196.7064 217.5528 240.3268 245.1084 309.9715 328.6744 439.7644 459.6277 473.0956 529.4370 531.5505 567.4492 568.3530 594.0528 682.8994 688.4254 727.4115 743.2773 819.8665 875.4719 920.5019 938.8115 965.0106 998.9376 1022.1687 1037.2553 1112.5211 1138.7511 1140.8088 1159.0116 1188.3742 1210.1894 1247.1584 1291.8871 1313.6821 1421.8028 1431.9583 1440.5502 1452.1997 1457.8517 1463.7030 1485.8431 1599.8866 1623.0882 1677.7520 3007.8275 3013.4725 3064.2025 3132.7281 3137.8281 3147.2312 3177.9666 3490.4241 3.2797 5.3012 6.4102 1.1349 3.1737 3.6201 4.4054 7.5892 5.3328 4.6213 6.8909 6.6519 4.3552 6.9630 1.1788 4.4578 3.6601 8.0682 9.1132 6.8891 7.2883 6.3354 1.3570 8.0891 6.3212 1.3464 10.9681 1.7214 5.0127 4.4529 1.2505 1.0749 1.5774 1.3215 1.6031 3.5018 2.5468 3.0155 1.5114 3.0763 3.3316 1.3481 1.2103 1.0476 1.1209 2.9123 7.9836 6.8196 12.3194 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